lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC[C@@]12CCC(=O)C(C(F)(F)F)=C1c1ccc3[nH]nnc3c1C2
InChIKey: FOAPLJPPCBMVSP-KRWDZBQOSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human recombinant ERbeta expressed in HEK293 cells by alkaline phosphatase reporter gene transactivation assay
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 349.36, ALogP 4.37, HBA 3, HBD 1, PSA 58.64, QED 0.9
Compound (SMILES): CCCCC12CCC(=O)C(c3ccco3)=C1c1ccc3[nH]nnc3c1C2
InChIKey: AYXPBYVGQSZELF-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human recombinant ERbeta expressed in HEK293 cells by alkaline phosphatase reporter gene transactivation assay
Measurement: EC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 347.42, ALogP 4.56, HBA 4, HBD 1, PSA 71.78, QED 0.75
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: FYEXOHKTNZXZQH-KKEISOQISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 732.97, ALogP 5.8, HBA 7, HBD 3, PSA 125.2, QED 0.18
Compound (SMILES): COc1cccc(OC)c1C(=O)NN1c2ccc(Cl)cc2N=C(N2CCN(C)CC2)c2ccccc21
InChIKey: ADLYXAHODXNVQT-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity at dopamine D5 receptor
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 506.01, ALogP 4.48, HBA 7, HBD 1, PSA 69.64, QED 0.56
Compound (SMILES): CCCC[C@@]12CCC(=O)C(c3cccs3)=C1c1ccc3[nH]nnc3c1C2
InChIKey: TZACYAAFEOUQNL-NRFANRHFSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human recombinant ERbeta expressed in HEK293 cells by alkaline phosphatase reporter gene transactivation assay
Measurement: EC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 363.49, ALogP 5.03, HBA 4, HBD 1, PSA 58.64, QED 0.71
Compound (SMILES): CCCCC12CCC(=O)C(Br)=C1c1ccc3[nH]nnc3c1C2
InChIKey: GDXSIURHFVXLSM-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human recombinant ERbeta expressed in HEK293 cells by alkaline phosphatase reporter gene transactivation assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 360.25, ALogP 4.16, HBA 3, HBD 1, PSA 58.64, QED 0.89
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccccc3Cl)c3ccccc32)CC1
InChIKey: DDNAXKKEJCCHMD-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity at dopamine D5 receptor
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 480.4, ALogP 5.12, HBA 5, HBD 1, PSA 51.18, QED 0.55
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3cccc4ccccc34)c3ccccc32)CC1
InChIKey: VTTMDSGFQMHASZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at dopamine D2 receptor
Measurement: Ki = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 496.01, ALogP 5.62, HBA 5, HBD 1, PSA 51.18, QED 0.39
Compound (SMILES): CCN(CC)c1ccc2cc(-c3nc4ccccc4[nH]3)c(=O)oc2c1
InChIKey: GOLORTLGFDVFDW-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: Inhibition of luciferase Photuris pennsylvanica by Promega Kinase-Glo assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.39, ALogP 4.18, HBA 4, HBD 1, PSA 62.13, QED 0.57
Compound (SMILES): Clc1ccc(CNCC[C@@H]2C[C@H]2c2c[nH]cn2)cc1
InChIKey: BOQXUEKBVIXPKQ-TZMCWYRMSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human H2 receptor expressed in 293-EBNA cells by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 275.78, ALogP 3.35, HBA 2, HBD 2, PSA 40.71, QED 0.79
Compound (SMILES): CN1CCC(CNC(=O)[C@H]2CCCN2C(=O)[C@@H]2C[C@@H](O)CN2C(=O)CC(c2ccc(F)cc2)(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: NPDFULBIQZLKSB-SXLOSVNLSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of [3H]NMS binding to human cloned M4 receptor expressed in CHO cells
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 676.78, ALogP 4.24, HBA 5, HBD 2, PSA 93.19, QED 0.33
Compound (SMILES): CCN1CCC(CNC(=O)[C@H]2CCCN2C(=O)[C@@H]2C[C@@H](O)CN2C(=O)CC(c2ccc(F)cc2)(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: AOYBULVQHCLRGS-VATRIRCNSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of [3H]NMS binding to human cloned M4 receptor expressed in CHO cells
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 690.81, ALogP 4.63, HBA 5, HBD 2, PSA 93.19, QED 0.3
Compound (SMILES): O=C(NCC1CCN(CC2CC2)CC1)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: UUQTXJMGYQWWJC-RQOYOAKWSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of [3H]NMS binding to human cloned M4 receptor expressed in CHO cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 716.84, ALogP 5.02, HBA 5, HBD 2, PSA 93.19, QED 0.27
Compound (SMILES): Clc1ccc(CNCC[C@H]2C[C@@H]2c2c[nH]cn2)cc1
InChIKey: BOQXUEKBVIXPKQ-JSGCOSHPSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human H2 receptor expressed in 293-EBNA cells by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 275.78, ALogP 3.35, HBA 2, HBD 2, PSA 40.71, QED 0.79
Compound (SMILES): c1nc([C@H]2C[C@@H]2CCNCC2CCCCC2)c[nH]1
InChIKey: NESASFDNMLPZIR-KBPBESRZSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human H2 receptor expressed in 293-EBNA cells by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 247.39, ALogP 3.07, HBA 2, HBD 2, PSA 40.71, QED 0.76
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCCc4ccc(-c5ccccc5)cc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: GZDNGLGWJBOMSN-CHCCDMOGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity against human mu opioid receptor expressed in CHO cells assessed as inhibition of DAMGO-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 478.68, ALogP 6.26, HBA 2, HBD 1, PSA 32.34, QED 0.43
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(C(=O)NCCc4ccc(-c5ccccc5)cc4)cc3[C@]1(C)CCN2CC1CC1
InChIKey: GZDNGLGWJBOMSN-XAEFOYQYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity against human mu opioid receptor expressed in CHO cells assessed as inhibition of DAMGO-stimulated [35S]GTPgammaS binding
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 478.68, ALogP 6.26, HBA 2, HBD 1, PSA 32.34, QED 0.43
Compound (SMILES): CC[C@@]12CCC(=O)C(C(F)(F)F)=C1c1ccc3[nH]nnc3c1C2
InChIKey: GXLFDCLARNPEMV-HNNXBMFYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human recombinant ERbeta expressed in HEK293 cells by alkaline phosphatase reporter gene transactivation assay
Measurement: EC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 321.3, ALogP 3.59, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): CCCC12CCC(=O)C(C)=C1c1ccc3[nH]nnc3c1C2
InChIKey: XUYAZLAZJDULPW-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human recombinant ERbeta expressed in HEK293 cells by alkaline phosphatase reporter gene transactivation assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 281.36, ALogP 3.44, HBA 3, HBD 1, PSA 58.64, QED 0.92
Compound (SMILES): CCCC12CCC(=O)C(CC)=C1c1ccc3[nH]nnc3c1C2
InChIKey: FYSNGJQYQMVVDQ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human recombinant ERbeta expressed in HEK293 cells by alkaline phosphatase reporter gene transactivation assay
Measurement: EC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 295.39, ALogP 3.83, HBA 3, HBD 1, PSA 58.64, QED 0.94
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3c(F)cccc3C(F)(F)F)c3ccccc32)CC1
InChIKey: FFNDTETUPMNYNN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at dopamine D2 receptor
Measurement: Ki = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 531.94, ALogP 5.62, HBA 5, HBD 1, PSA 51.18, QED 0.44
Compound (SMILES): CCCC12CCC(=O)C(Br)=C1c1ccc3[nH]nnc3c1C2
InChIKey: OBIGGAXCEPLNOT-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human recombinant ERbeta expressed in HEK293 cells by alkaline phosphatase reporter gene transactivation assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 346.23, ALogP 3.77, HBA 3, HBD 1, PSA 58.64, QED 0.9
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3c(N)cccc3Cl)c3ccccc32)CC1
InChIKey: GPZGUIZYGOLWTO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at dopamine D2 receptor
Measurement: Ki = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 495.41, ALogP 4.7, HBA 6, HBD 2, PSA 77.2, QED 0.5
Compound (SMILES): Cc1cccc(C)c1C(=O)NN1c2ccc(Cl)cc2N=C(N2CCN(C)CC2)c2ccccc21
InChIKey: IYRXIXGRSIJDNI-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity at adrenergic alpha2A receptor
Measurement: Ki = 791 nM (pChEMBL 6.099999904632568)
Descriptors: MW 474.01, ALogP 5.08, HBA 5, HBD 1, PSA 51.18, QED 0.56
Compound (SMILES): CCCC[C@]12CCC(=O)C(CC)=C1c1ccc3[nH]nnc3c1C2
InChIKey: PYWHZNIQLVXCCU-LJQANCHMSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human recombinant ERbeta expressed in HEK293 cells by alkaline phosphatase reporter gene transactivation assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 309.41, ALogP 4.22, HBA 3, HBD 1, PSA 58.64, QED 0.92
Compound (SMILES): CCCC[C@@]12CCC(=O)C(CC)=C1c1ccc3[nH]nnc3c1C2
InChIKey: PYWHZNIQLVXCCU-IBGZPJMESA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human recombinant ERbeta expressed in HEK293 cells by alkaline phosphatase reporter gene transactivation assay
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 309.41, ALogP 4.22, HBA 3, HBD 1, PSA 58.64, QED 0.92
Compound (SMILES): CCCCC12CCC(=O)C(CCC)=C1c1ccc3[nH]nnc3c1C2
InChIKey: RPMFNPWXABMWLK-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human recombinant ERbeta expressed in HEK293 cells by alkaline phosphatase reporter gene transactivation assay
Measurement: EC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 323.44, ALogP 4.61, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): Cc1cccc(N)c1C(=O)NN1c2ccc(Cl)cc2N=C(N2CCN(C)CC2)c2ccccc21
InChIKey: SINCAXCRAGCJEY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at dopamine D2 receptor
Measurement: Ki = 1015 nM (pChEMBL 5.989999771118164)
Descriptors: MW 475, ALogP 4.35, HBA 6, HBD 2, PSA 77.2, QED 0.54
Compound (SMILES): CCC(C)[C@H](NC(=O)CCN)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)CCc2ccc(Cl)cc2Cl)CC1
InChIKey: RETXHZDMGJHDNV-UEEDVJNSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 587.51, ALogP 5.85, HBA 4, HBD 2, PSA 78.67, QED 0.37
Compound (SMILES): CCC12CCC(=O)C=C1c1ccc3[nH]nnc3c1C2
InChIKey: NMEQROGLPHRMLP-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human recombinant ERbeta expressed in HEK293 cells by alkaline phosphatase reporter gene transactivation assay
Measurement: EC50 = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 253.31, ALogP 2.66, HBA 3, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): COc1c(C=O)c(O)cc2c1C(=O)c1ccccc1C2=O
InChIKey: IPDMWUNUULAXLU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 282.25, ALogP 1.99, HBA 5, HBD 1, PSA 80.67, QED 0.73
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: OBSYBRPAKCASQB-ASUQIVHDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opiod receptor expressed in CHO-K1 cells assessed as increase in forskolin induced cAMP production measured after 30 mins by HitHunter luminescence based assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 432.47, ALogP 3, HBA 8, HBD 0, PSA 109.11, QED 0.53
Compound (SMILES): Cn1c(=O)ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c1=O
InChIKey: YCOAHNQUHLQMSA-ZOQUXTDFSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in 1321N1 cells assessed as IP accumulation by SPA
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 418.19, ALogP -2.61, HBA 11, HBD 5, PSA 206.98, QED 0.3
Compound (SMILES): CCC12CCC(=O)C(C)=C1c1ccc3[nH]nnc3c1C2
InChIKey: SACYYDTXCHOUSC-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human recombinant ERbeta expressed in HEK293 cells by alkaline phosphatase reporter gene transactivation assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 267.33, ALogP 3.05, HBA 3, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): CCC1=C2c3ccc4[nH]nnc4c3CC2(CC)CCC1=O
InChIKey: ZZRJPSUBAGGGKW-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human recombinant ERbeta expressed in HEK293 cells by alkaline phosphatase reporter gene transactivation assay
Measurement: EC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 281.36, ALogP 3.44, HBA 3, HBD 1, PSA 58.64, QED 0.92
Compound (SMILES): CCN(CC)c1ccc2cc(C(C)=O)c(=O)oc2c1
InChIKey: JQYDECSZBZCKFQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 259.3, ALogP 2.84, HBA 4, HBD 0, PSA 50.52, QED 0.63
Compound (SMILES): CCC1=C2c3ccc4[nH]nnc4c3C[C@]2(CC)CCC1=O
InChIKey: ZZRJPSUBAGGGKW-KRWDZBQOSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human recombinant ERbeta expressed in HEK293 cells by alkaline phosphatase reporter gene transactivation assay
Measurement: EC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 281.36, ALogP 3.44, HBA 3, HBD 1, PSA 58.64, QED 0.92
Compound (SMILES): CCCC1=C2c3ccc4[nH]nnc4c3CC2(CC)CCC1=O
InChIKey: DMYUGYBCRGPBJT-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human recombinant ERbeta expressed in HEK293 cells by alkaline phosphatase reporter gene transactivation assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 295.39, ALogP 3.83, HBA 3, HBD 1, PSA 58.64, QED 0.94
Compound (SMILES): CCCCC1=C2c3ccc4[nH]nnc4c3CC2(CC)CCC1=O
InChIKey: QUCNJOJHJPTUQH-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human recombinant ERbeta expressed in HEK293 cells by alkaline phosphatase reporter gene transactivation assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 309.41, ALogP 4.22, HBA 3, HBD 1, PSA 58.64, QED 0.92
Compound (SMILES): CCC12CCC(=O)C(c3ccc(O)cc3)=C1c1ccc3[nH]nnc3c1C2
InChIKey: KLEGMOSYJXJPHV-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human recombinant ERbeta expressed in HEK293 cells by alkaline phosphatase reporter gene transactivation assay
Measurement: EC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 345.4, ALogP 3.89, HBA 4, HBD 2, PSA 78.87, QED 0.74
Compound (SMILES): CCC12CCC(=O)C(Br)=C1c1ccc3[nH]nnc3c1C2
InChIKey: PJGGLTSPHFWUOS-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human recombinant ERbeta expressed in HEK293 cells by alkaline phosphatase reporter gene transactivation assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 332.2, ALogP 3.38, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): O=C(Nc1ccc2cccnc2c1)c1ccc(-c2ccccc2)nc1
InChIKey: FQMMZAXRATYRCZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of cytochrome P450 3A4
Measurement: IC50 > 18000 nM (pChEMBL 4.744999885559082)
Descriptors: MW 325.37, ALogP 4.55, HBA 3, HBD 1, PSA 54.88, QED 0.6
Compound (SMILES): O=c1oc2c3c4c(cc2cc1-c1nc2ccccc2[nH]1)CCCN4CCC3
InChIKey: GPGSAESYFKTPBM-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 357.41, ALogP 4.04, HBA 4, HBD 1, PSA 62.13, QED 0.52
Compound (SMILES): CCCC[C@@]12CCC(=O)C(Br)=C1c1ccc3[nH]nnc3c1C2
InChIKey: GDXSIURHFVXLSM-KRWDZBQOSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human recombinant ERbeta expressed in HEK293 cells by alkaline phosphatase reporter gene transactivation assay
Measurement: EC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 360.25, ALogP 4.16, HBA 3, HBD 1, PSA 58.64, QED 0.89
Compound (SMILES): CCc1ccc(OCCCOc2ccc(OC(C)(C)C(=O)O)cc2)c(C(=O)c2ccccc2)c1
InChIKey: AFQIAKAIRKBLKC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha in CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 462.54, ALogP 5.57, HBA 5, HBD 1, PSA 82.06, QED 0.28
Compound (SMILES): Cc1cc(OCC[C@@H](C)Oc2ccc(C(F)(F)F)cc2Oc2ccccc2)ccc1CCC(=O)O
InChIKey: CDXOSGNAXOTFBO-LJQANCHMSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma in CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 488.5, ALogP 7.06, HBA 4, HBD 1, PSA 64.99, QED 0.31
Compound (SMILES): C[C@H](CCOc1ccc(CCC(=O)O)c(C(F)(F)F)c1)Oc1ccc(Cl)cc1Oc1ccccc1
InChIKey: HIOGFQCBUGMDNX-QGZVFWFLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma in CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 508.92, ALogP 7.4, HBA 4, HBD 1, PSA 64.99, QED 0.29
Compound (SMILES): CNc1ncc2cc(-c3cc(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)ccc2n1
InChIKey: FIWBNUYYYKCFHG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of Jak3 by HTRF kinase assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 470.88, ALogP 6.57, HBA 4, HBD 2, PSA 66.91, QED 0.35
Compound (SMILES): CNc1ncc2cc(-c3cc(C(=O)Nc4cc(C(F)(F)F)ccc4N4CCCCC4)ccc3C)ccc2n1
InChIKey: PTGIHEYKZLYIOX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of Jak3 by HTRF kinase assay
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 519.57, ALogP 6.91, HBA 5, HBD 2, PSA 70.15, QED 0.3
Compound (SMILES): CNc1ncc2cc(-c3cc(C(=O)Nc4cc(C(F)(F)F)ccc4N4CCN(C)C4=O)ccc3C)ccc2n1
InChIKey: KQWCGDXCRBTZJV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of Jak3 by HTRF kinase assay
Measurement: IC50 = 987 nM (pChEMBL 6.010000228881836)
Descriptors: MW 534.54, ALogP 5.79, HBA 5, HBD 2, PSA 90.46, QED 0.34
Compound (SMILES): O=C(NCC1CCN(CC2CCC2)CC1)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: XWZQPFIZAGITHQ-IZNNDHRXSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of [3H]NMS binding to human cloned M4 receptor expressed in CHO cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 730.87, ALogP 5.41, HBA 5, HBD 2, PSA 93.19, QED 0.26
Compound (SMILES): O=C(NCC1CCN(CC2CCCC2)CC1)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: UPPZIKNLEDOKKO-PHAUOLPESA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of [3H]NMS binding to human cloned M4 receptor expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 744.9, ALogP 5.8, HBA 5, HBD 2, PSA 93.19, QED 0.24
Compound (SMILES): CC(C)NC(=O)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: XNEGPONSGSBZSW-OCBJUFRSSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of [3H]NMS binding to human cloned M4 receptor expressed in CHO cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 607.67, ALogP 4.31, HBA 4, HBD 2, PSA 89.95, QED 0.37
Compound (SMILES): O=C(NCC1CCN(C2CCCC2)CC1)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: SSQJHXZOEJZLAK-IZNNDHRXSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Inhibition of [3H]NMS binding to human cloned M5 receptor expressed in CHO cells
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 730.87, ALogP 5.55, HBA 5, HBD 2, PSA 93.19, QED 0.27
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC2(C=Cc3ccccc32)CC1)C1CC1
InChIKey: AUGHKPPZWXWECG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2b receptor
Measurement: IC50 = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 536.56, ALogP 6.82, HBA 2, HBD 1, PSA 32.34, QED 0.39
Compound (SMILES): CNc1ncc2cc(-c3cc(C(=O)Nc4cc(C(F)(F)F)ccc4N4CC(C)(C)C4=O)ccc3C)ccc2n1
InChIKey: OJMWPSHLUJUPDD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of Jak3 by HTRF kinase assay
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 533.55, ALogP 6.29, HBA 5, HBD 2, PSA 87.22, QED 0.29
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Br)ccc1OCc1ccccc1
InChIKey: NIKRNNCEAFBTLC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP450 1A2
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 401.26, ALogP 4.28, HBA 4, HBD 1, PSA 64.35, QED 0.67
Compound (SMILES): CCOc1ccc2nc(NC(=O)c3ccccc3)sc2c1
InChIKey: RXUWFOLMJIDNMT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 298.37, ALogP 3.95, HBA 4, HBD 1, PSA 51.22, QED 0.79
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@H](N)Cc2ccc(F)cc2)[C@@H](CCCN=C(N)N)C1=O
InChIKey: BACKPKKWDGBCRT-PVHODMMVSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 575.69, ALogP 1.3, HBA 5, HBD 4, PSA 160.14, QED 0.15
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(C)=O)[C@@H](CCCN=C(N)N)C1=O
InChIKey: FJSKRKLUQFIKJP-HWFRFQLBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 736.88, ALogP 0.79, HBA 7, HBD 6, PSA 221, QED 0.05
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(C)=O)[C@@H](CCCN=C(N)N)C1=O
InChIKey: KYOVLZCJSUXUJI-NBRFXYHLSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 762.91, ALogP 1.77, HBA 7, HBD 6, PSA 212.55, QED 0.06
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(C)=O)[C@@H](CCCN=C(N)N)C1=O
InChIKey: KOWZSZLHPBJHEB-HWFRFQLBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 754.87, ALogP 0.93, HBA 7, HBD 6, PSA 221, QED 0.05
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(C)=O)[C@@H](CCCN=C(N)N)C1=O
InChIKey: CBZNNNCTDMTAGU-NBRFXYHLSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 780.9, ALogP 1.91, HBA 7, HBD 6, PSA 212.55, QED 0.06
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@@H](Cc2ccc(F)cc2)N2CCNCC2)[C@@H](CCCN=C(N)N)C1=O
InChIKey: BZEWEHPSOMSRJV-RWSKJCERSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R
Measurement: EC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 644.8, ALogP 1.25, HBA 6, HBD 4, PSA 149.39, QED 0.13
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@H](N)Cc2ccccc2)[C@@H](CCCN=C(N)N)C1=O
InChIKey: KFZNXVCUWNNJMQ-PVHODMMVSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity to human MC3R
Measurement: Ki = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 557.7, ALogP 1.16, HBA 5, HBD 4, PSA 160.14, QED 0.16
Compound (SMILES): Clc1ccc(CCCn2ccnc2)cc1
InChIKey: CLJJKXWBLJQDDT-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Displacement of (S)-N-(2-(N-(3-biphenyl-4-ylcarboxamido-4-(hydroxyamino)-4-oxobutyl)sulfamoyl)ethyl)-3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-5-carboxamide fluorescent probe from histidine tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of fluorscein probe measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 125000 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 220.7, ALogP 3.17, HBA 2, HBD 0, PSA 17.82, QED 0.77
Compound (SMILES): CNc1ncc2cc(-c3cc(C(=O)Nc4ccc(OC5CCN(C)CC5)cc4)ccc3C)ccc2n1
InChIKey: IEIWHASYQUBSLR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of Jak3 by HTRF kinase assay
Measurement: IC50 > 8333 nM (pChEMBL 5.078999996185303)
Descriptors: MW 481.6, ALogP 5.37, HBA 6, HBD 2, PSA 79.38, QED 0.39
Compound (SMILES): O=P(O)(O)C(O)(Cc1cccc(-c2cccc(-c3ccccc3)c2)c1)P(=O)(O)O
InChIKey: YXQQNSYZOQHKHD-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Binding affinity to human GGPPS
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 434.32, ALogP 3.56, HBA 3, HBD 5, PSA 135.29, QED 0.37
Compound (SMILES): CCN(CC)CC(=O)Nc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-c2ccc3nc(NC)ncc3c2)c1
InChIKey: YGLITMMDQOZAHY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of Jak3 by HTRF kinase assay
Measurement: IC50 > 8333 nM (pChEMBL 5.078999996185303)
Descriptors: MW 564.61, ALogP 6.2, HBA 6, HBD 3, PSA 99.25, QED 0.22
Compound (SMILES): CCc1ccc(OC(C)CCOc2ccc(OC(C)(C)C(=O)O)cc2)c(C(=O)c2ccccc2)c1
InChIKey: ILHLGCBMPLPUEJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma in CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 476.57, ALogP 5.96, HBA 5, HBD 1, PSA 82.06, QED 0.32
Compound (SMILES): C[C@H](CCOc1ccc(CCC(=O)O)c(F)c1)Oc1ccc(Cl)cc1Oc1ccccc1
InChIKey: WXCQOBJBCVSXBR-QGZVFWFLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma in CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 402 nM (pChEMBL 6.400000095367432)
Descriptors: MW 458.91, ALogP 6.53, HBA 4, HBD 1, PSA 64.99, QED 0.35
Compound (SMILES): CCc1cc(OCC[C@@H](C)Oc2ccc(Cl)cc2Oc2ccccc2)ccc1CCC(=O)O
InChIKey: CIPGEDLLCCHFDI-LJQANCHMSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma in CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 468.98, ALogP 6.95, HBA 4, HBD 1, PSA 64.99, QED 0.31
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](N)Cc1ccccc1
InChIKey: GXWODOLKOXXRLR-DSITVLBTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of europium labeled NDP-alpha-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 1248 nM (pChEMBL 5.900000095367432)
Descriptors: MW 531.66, ALogP 0.72, HBA 5, HBD 6, PSA 177.72, QED 0.11
Compound (SMILES): CNc1ncc2cc(-c3cc(C(=O)Nc4cccc5c4CCC5)ccc3C)ccc2n1
InChIKey: ZYDVIGWWZRPSHL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of Jak3 by HTRF kinase assay
Measurement: IC50 = 1339 nM (pChEMBL 5.869999885559082)
Descriptors: MW 408.51, ALogP 5.39, HBA 4, HBD 2, PSA 66.91, QED 0.48
Compound (SMILES): CCc1ccc(OC(C)CCOc2ccc(CCC(=O)O)c(C)c2)c(C(=O)c2ccccc2)c1
InChIKey: ONHBOWNRMGRYNP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma in CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 460.57, ALogP 6.04, HBA 4, HBD 1, PSA 72.83, QED 0.33
Compound (SMILES): CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(C(=O)c2ccccc2)c1
InChIKey: ONHBOWNRMGRYNP-OAQYLSRUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma in CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 460.57, ALogP 6.04, HBA 4, HBD 1, PSA 72.83, QED 0.33
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](N)Cc1ccc(F)cc1
InChIKey: KLUZHUBQPREOSA-DSITVLBTSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity to human MC3R
Measurement: Ki = 1143 nM (pChEMBL 5.940000057220459)
Descriptors: MW 549.65, ALogP 0.86, HBA 5, HBD 6, PSA 177.72, QED 0.1
Compound (SMILES): c1cnc2[nH]cc(-c3ccnc(NC4CCCCC4)n3)c2c1
InChIKey: JMHQUQCLIVNTHT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CHEK1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 293.37, ALogP 3.76, HBA 4, HBD 2, PSA 66.49, QED 0.77
Compound (SMILES): O=C(NC[C@H]1CCCNC1)[C@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: ZKWQIRHRFKLAAQ-DWCFPWJKSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of [3H]NMS binding to human cloned M4 receptor expressed in CHO cells
Measurement: Ki > 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 592.78, ALogP 4.51, HBA 4, HBD 2, PSA 81.75, QED 0.36
Compound (SMILES): CCc1ccc(O[C@@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(C(=O)c2ccccc2)c1
InChIKey: ONHBOWNRMGRYNP-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of human PPARdelta in CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 460.57, ALogP 6.04, HBA 4, HBD 1, PSA 72.83, QED 0.33
Compound (SMILES): CCc1ccc(OC(CC)CCOc2ccc(CCC(=O)O)c(C)c2)c(C(=O)c2ccccc2)c1
InChIKey: KEUWMDZMXVQKJB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma in CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 474.6, ALogP 6.43, HBA 4, HBD 1, PSA 72.83, QED 0.29
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@H](N)Cc2ccc(F)cc2)[C@@H](CCN)C1=O
InChIKey: NODFZMIIOOJXQA-ZNZIZOMTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 519.62, ALogP 1.59, HBA 5, HBD 3, PSA 121.76, QED 0.4
Compound (SMILES): c1cnc2[nH]cc(-c3ccnc(NCC4CCCCC4)n3)c2c1
InChIKey: KEBXAEFZLCNLJJ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MKNK2
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 307.4, ALogP 4.01, HBA 4, HBD 2, PSA 66.49, QED 0.76
Compound (SMILES): COC(=O)[C@@H]1C[C@H](NC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: WBBOTIMHGGUERU-AGQYDFLVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human recombinant kappa opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 431.49, ALogP 2.57, HBA 7, HBD 1, PSA 111.91, QED 0.73
Compound (SMILES): CCCC(CCOc1ccc(CCC(=O)O)c(C)c1)Oc1ccc(CC)cc1C(=O)c1ccccc1
InChIKey: YLVMSBDGHFKFGT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of human PPARdelta in CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 488.62, ALogP 6.82, HBA 4, HBD 1, PSA 72.83, QED 0.25
Compound (SMILES): C=C1CN2C3CCC2C1C(c1ccc(C)cc1)C3
InChIKey: BMNNHOAPHMYHIH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of (-)-[3H]NE uptake at NET
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 239.36, ALogP 3.5, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@H](N)Cc2ccc(F)cc2)[C@@H](CCNC(N)=O)C1=O
InChIKey: XTFDODQXHGKUJD-ZNZIZOMTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 562.65, ALogP 1.3, HBA 5, HBD 4, PSA 150.86, QED 0.29
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@H](CCC(N)=O)NC(C)=O)[C@@H](CCCN=C(N)N)C1=O
InChIKey: ZRHYLFBORVIBEU-RACKDBBVSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 745.86, ALogP 0.23, HBA 7, HBD 6, PSA 235.41, QED 0.06
Compound (SMILES): O=C(NC[C@@H]1CCCNC1)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: AFAZXESEAHMGAC-BMSWWXRLSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of [3H]NMS binding to human cloned M4 receptor expressed in CHO cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 712.12, ALogP 5.44, HBA 5, HBD 3, PSA 101.98, QED 0.26
Compound (SMILES): O=C(NCC1CCNCC1)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: CNPFYHSXAKKLOF-SLGZMBILSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human cloned M3 receptor expressed in CHO cells
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 662.75, ALogP 3.9, HBA 5, HBD 3, PSA 101.98, QED 0.3
Compound (SMILES): O=C(NCCC1CCNCC1)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: AIZMFPJJDXEQKC-SXLOSVNLSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of [3H]NMS binding to human cloned M4 receptor expressed in CHO cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 676.78, ALogP 4.29, HBA 5, HBD 3, PSA 101.98, QED 0.28
Compound (SMILES): O=C(NC[C@@H]1CCCNC1)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: DKABYCZEFMBXSO-BMSWWXRLSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of [3H]NMS binding to human cloned M4 receptor expressed in CHO cells
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 662.75, ALogP 3.9, HBA 5, HBD 3, PSA 101.98, QED 0.3
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)C2Cc3ccccc3CN2)[C@@H](CCCN=C(N)N)C1=O
InChIKey: AIVKUJJDLDHLNN-HMVKWVIFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity to human MC3R
Measurement: Ki = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 734.88, ALogP 2.17, HBA 6, HBD 5, PSA 175.25, QED 0.08
Compound (SMILES): CNc1ncc2cc(-c3cc(C(=O)Nc4cc(C(F)(F)F)ccc4NC(=O)NCCN4CCOCC4)ccc3C)ccc2n1
InChIKey: QXQVIBRVLYDXEY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of Jak3 by HTRF kinase assay
Measurement: IC50 = 722 nM (pChEMBL 6.139999866485596)
Descriptors: MW 607.64, ALogP 5.37, HBA 7, HBD 4, PSA 120.51, QED 0.21
Compound (SMILES): CCCC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: HFDUOBCTKDZEPL-GEJGOZOKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125]OXY from delta opioid receptor
Measurement: Ki = 4030 nM (pChEMBL 5.389999866485596)
Descriptors: MW 460.52, ALogP 3.78, HBA 8, HBD 0, PSA 109.11, QED 0.48
Compound (SMILES): COC(=O)[C@@H]1C[C@H](O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: BLTMVAIOAAGYAR-CEFSSPBYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human delta opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 390.43, ALogP 2.43, HBA 7, HBD 1, PSA 103.04, QED 0.77
Compound (SMILES): O=C(NCC1CCNCC1)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: IPLIEWKYFXHNMH-SLGZMBILSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of [3H]NMS binding to human cloned M4 receptor expressed in CHO cells
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 608.78, ALogP 3.48, HBA 5, HBD 3, PSA 101.98, QED 0.32
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(C)=O)[C@@H](CCCN=C(N)N)C1=O
InChIKey: YZQBDVJPOXNSJR-ULNSLHSMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 617.73, ALogP 1.48, HBA 5, HBD 4, PSA 163.22, QED 0.14
Compound (SMILES): CNc1ncc2cc(-c3cc(C(=O)Nc4cc(C(F)(F)F)ccc4OC4CCN(C)CC4)ccc3C)ccc2n1
InChIKey: DGUSFVFTIHATAT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of Jak3 by HTRF kinase assay
Measurement: IC50 = 868 nM (pChEMBL 6.059999942779541)
Descriptors: MW 549.6, ALogP 6.39, HBA 6, HBD 2, PSA 79.38, QED 0.29
Compound (SMILES): O=C(NCCC1CCNCC1)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: KFVGSPFDTINYRJ-SXLOSVNLSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of [3H]NMS binding to human cloned M4 receptor expressed in CHO cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 622.81, ALogP 3.87, HBA 5, HBD 3, PSA 101.98, QED 0.3
Compound (SMILES): O=C(NC[C@@H]1CCCNC1)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: NKECRNQFOBAVDC-SVSXPMSYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of [3H]NMS binding to human cloned M4 receptor expressed in CHO cells
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 608.78, ALogP 3.48, HBA 5, HBD 3, PSA 101.98, QED 0.32
Compound (SMILES): O=C(NCC1CCNCC1)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: BHAUVKSALKMKRU-SLGZMBILSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of [3H]NMS binding to human cloned M4 receptor expressed in CHO cells
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 712.12, ALogP 5.44, HBA 5, HBD 3, PSA 101.98, QED 0.26
Compound (SMILES): O=C(NCCC1CCNCC1)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: KXGAHULLQRZYOM-SXLOSVNLSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of [3H]NMS binding to human cloned M4 receptor expressed in CHO cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 726.14, ALogP 5.83, HBA 5, HBD 3, PSA 101.98, QED 0.23
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@H](N)Cc2ccc(F)cc2)[C@@H](CCCNC(N)=O)C1=O
InChIKey: CAPRWXCJSDCJMN-PVHODMMVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 576.67, ALogP 1.69, HBA 5, HBD 4, PSA 150.86, QED 0.26
Compound (SMILES): CNc1ncc2cc(-c3cc(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4C)ccc3C)ccc2n1
InChIKey: DEPQMFLVQJEMPL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of Jak3 by HTRF kinase assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 484.91, ALogP 6.88, HBA 4, HBD 2, PSA 66.91, QED 0.33
Compound (SMILES): CCc1ccc(OC(C)CCOc2ccc(CCC(=O)O)c(C)c2)c(Cc2ccccc2)c1
InChIKey: QRUJOOQWHBDHME-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma in CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 446.59, ALogP 6.4, HBA 3, HBD 1, PSA 55.76, QED 0.35
Compound (SMILES): CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(Oc2ccccc2)c1
InChIKey: VWGFBGMULZAECR-OAQYLSRUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma in CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 448.56, ALogP 6.6, HBA 4, HBD 1, PSA 64.99, QED 0.34
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@H](N)Cc2ccc(F)cc2)[C@@H](CCNC(=N)N)C1=O
InChIKey: XAHOMYQYMFNUJP-ZNZIZOMTSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 561.66, ALogP 1.12, HBA 5, HBD 5, PSA 157.64, QED 0.18
Compound (SMILES): CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1
InChIKey: UNAANXDKBXWMLN-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: DRUGMATRIX: Norepinephrine Transporter radioligand binding (ligand: [125I] RTI-55)
Measurement: Ki = 5619 nM (pChEMBL 5.25)
Descriptors: MW 279.86, ALogP 4.74, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): Cc1cc(OCC[C@@H](C)Oc2ccc(Cl)cc2Oc2ccccc2)ccc1CCC(=O)O
InChIKey: ZARBOTMPCCXOHE-LJQANCHMSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma in CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 454.95, ALogP 6.69, HBA 4, HBD 1, PSA 64.99, QED 0.35
Compound (SMILES): Cc1cc(OCC[C@@H](C)Oc2ccc(OC(F)(F)F)cc2Oc2ccccc2)ccc1CCC(=O)O
InChIKey: CQHWVRVOKKOIJC-LJQANCHMSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma in CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 504.5, ALogP 6.94, HBA 5, HBD 1, PSA 74.22, QED 0.29
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)CCc2ccc(F)cc2)[C@@H](CCCN=C(N)N)C1=O
InChIKey: SJRCSWXLNHDZIX-SVBPBHIXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R
Measurement: EC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 560.67, ALogP 2.36, HBA 4, HBD 3, PSA 134.12, QED 0.19
Compound (SMILES): Cl.OC[C@H]1NC[C@@H](O)[C@@H]1O
InChIKey: PZGVJCJRMKIVLJ-DEVUXVJFSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of phosphorylated form of pig liver glycogen phosphorylase
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 133.15, ALogP -2.33, HBA 4, HBD 4, PSA 72.72, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2C)cc1-c1ccc2nc(NCCCN3CCOCC3)ncc2c1
InChIKey: PNPBIVBXLHZEEY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of Jak3 by HTRF kinase assay
Measurement: IC50 = 2189 nM (pChEMBL 5.659999847412109)
Descriptors: MW 563.62, ALogP 6.32, HBA 6, HBD 2, PSA 79.38, QED 0.24
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(Cl)cc1S
InChIKey: MYHKNDAXFYJZDT-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned CA12 catalytic domain by CO2 hydration assay
Measurement: Ki = 35.6 nM (pChEMBL 7.449999809265137)
Descriptors: MW 356.86, ALogP 2.21, HBA 4, HBD 3, PSA 89.26, QED 0.73