lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(=O)NC(=N)NCc2cccc3ccccc23)cc1
InChIKey: VPWXWSXUPGZSLH-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of sodium channel blockade in CHO cells expressing human cardiac (hHI) sodium channel
Measurement: IC50 = 8850 nM (pChEMBL 5.050000190734863)
Descriptors: MW 317.39, ALogP 3.6, HBA 2, HBD 3, PSA 64.98, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)NC(=N)NCCCCc2ccccc2)cc1
InChIKey: ZMCQZPKNRTZLPM-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of sodium channel blockade in CHO cells expressing human cardiac (hHI) sodium channel
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 309.41, ALogP 3.27, HBA 2, HBD 3, PSA 64.98, QED 0.44
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(C(C)c3ccc(Br)cc3)CC2)CC1
InChIKey: UHYXGTUWXYIOFH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5)
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 497.52, ALogP 6.58, HBA 2, HBD 0, PSA 23.55, QED 0.48
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCCCC1
InChIKey: FEFGIBYVJBBQHF-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 252.31, ALogP 2.33, HBA 4, HBD 0, PSA 55.45, QED 0.77
Compound (SMILES): Cc1c(CC(C)C)c(=O)on1C(=O)N1CCCCC1
InChIKey: OXHMVTWDDXGXBM-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of forskolin-stimulated lipolysis in differentiated 3T3-L1 cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 266.34, ALogP 2.4, HBA 4, HBD 0, PSA 55.45, QED 0.83
Compound (SMILES): Cc1c(C2CCCCC2)c(=O)on1C(=O)N1CCC(C)CC1
InChIKey: IEFCKUMENKPKBO-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of forskolin-stimulated lipolysis in differentiated 3T3-L1 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 306.41, ALogP 3.5, HBA 4, HBD 0, PSA 55.45, QED 0.8
Compound (SMILES): Cc1c(C2CCSCC2)c(=O)on1C(=O)N1CCC(C)CC1
InChIKey: BYLUYHAOVDDZTL-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 324.45, ALogP 3.06, HBA 5, HBD 0, PSA 55.45, QED 0.8
Compound (SMILES): Cc1c(S(=O)(=O)c2ccc(Cl)cc2)c(=O)on1C(=O)N1CCCCC1
InChIKey: PAAZPCFQODDKDI-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of forskolin-stimulated lipolysis in differentiated 3T3-L1 cells
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 384.84, ALogP 2.69, HBA 6, HBD 0, PSA 89.59, QED 0.79
Compound (SMILES): Cc1c(Sc2ccccc2)c(=O)on1C(=O)N1CCCCC1
InChIKey: IVLNUTJVYSYRNZ-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of forskolin-stimulated lipolysis in differentiated 3T3-L1 cells
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 318.4, ALogP 3.35, HBA 5, HBD 0, PSA 55.45, QED 0.85
Compound (SMILES): Cc1c(Cc2ccccc2)c(=O)on1C(=O)N1CCCCC1
InChIKey: SKHJWYISDGMUDA-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of forskolin-stimulated lipolysis in differentiated 3T3-L1 cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 300.36, ALogP 2.79, HBA 4, HBD 0, PSA 55.45, QED 0.86
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCC(C)CC1
InChIKey: DVYBPRUUGUKTIF-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of forskolin-stimulated lipolysis in differentiated 3T3-L1 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 266.34, ALogP 2.57, HBA 4, HBD 0, PSA 55.45, QED 0.78
Compound (SMILES): CCCCc1c(C)n(C(=O)N2CCC(C)CC2)oc1=O
InChIKey: RZMSVANUOWXIML-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 280.37, ALogP 2.79, HBA 4, HBD 0, PSA 55.45, QED 0.86
Compound (SMILES): N[C@@H](c1cccc(C(F)(F)F)c1)[C@@H]1CCN1C(c1ccccc1)c1ccccc1
InChIKey: GAEAFMJGLPCGOT-VXKWHMMOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity at human opioid receptor mu 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.12 nM
Measurement: Ki = 1967 nM (pChEMBL 5.710000038146973)
Descriptors: MW 396.46, ALogP 5.57, HBA 2, HBD 1, PSA 29.26, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)N/C(N)=N\c2ccccc2C(C)C)cc1
InChIKey: HAZYNDYPJCTQNO-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of sodium channel blockade in CHO cells expressing human cardiac (hHI) sodium channel
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 295.39, ALogP 3.49, HBA 2, HBD 2, PSA 67.48, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)NC(=N)N2CCc3ccccc32)cc1
InChIKey: YPVISEZUMCHVIE-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of sodium channel blockade in CHO cells expressing human cardiac (hHI) sodium channel
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 279.34, ALogP 2.72, HBA 2, HBD 2, PSA 56.19, QED 0.62
Compound (SMILES): CC(C)C[C@H](CN(O)C=O)C(=O)NC(=O)CN
InChIKey: UPXVLGSXKVASHE-MRVPVSSYSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibitory activity against thermolysin
Measurement: Ki = 10870 nM (pChEMBL 4.960000038146973)
Descriptors: MW 245.28, ALogP -0.9, HBA 5, HBD 3, PSA 112.73, QED 0.31
Compound (SMILES): COc1ccc2c3c1O[C@@]1(C)C(=O)CC[C@@]4(NC(=O)/C=C/c5ccc([N+](=O)[O-])cc5)C(C2)N(CC2CC2)CCC314
InChIKey: GRBDXJJTUGORBA-BLGOHELNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against delta opioid receptor from calf frontal cortex.
Measurement: IC50 = 672 nM (pChEMBL 6.170000076293945)
Descriptors: MW 543.62, ALogP 3.96, HBA 7, HBD 1, PSA 111.01, QED 0.32
Compound (SMILES): CO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cc[n+]([O-])c3C)CC2)CC1
InChIKey: UIJWAUWNFOKGHC-XLVZBRSZSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to C-C chemokine receptor type 5
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 543.51, ALogP 4.46, HBA 5, HBD 0, PSA 72.08, QED 0.24
Compound (SMILES): CCCCC(c1ccccc1)N1CC[C@H]1[C@@H](N)c1cccc(Cl)c1
InChIKey: XGJBQLUMKAYNAP-AKQSQHNNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity at human opioid receptor mu 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.12 nM
Measurement: Ki = 2248 nM (pChEMBL 5.650000095367432)
Descriptors: MW 342.91, ALogP 5.35, HBA 2, HBD 1, PSA 29.26, QED 0.73
Compound (SMILES): Cc1cc2c(cc1C(=O)c1cccc(C(=O)O)c1)C(C)(C)CCC2(C)C
InChIKey: GLVGHPNCCBMWFS-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Ability to activate gene expression at Retinoic acid receptor RXR-beta was evaluated in a cotransfection assay.
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.46, ALogP 5.27, HBA 2, HBD 1, PSA 54.37, QED 0.77
Compound (SMILES): O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(C(=O)CNC2CCN(Cc3ccccc3)CC2)C(c2ccc(Cl)c(Cl)c2)C1
InChIKey: WSYQSMJFBSIBRN-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 2 in CHO cells by using [3H]NKA as the radioligand.
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 701.54, ALogP 7.31, HBA 4, HBD 1, PSA 55.89, QED 0.26
Compound (SMILES): C[C@@]12Oc3c(O)ccc4c3C13CCN(CC1CC1)C(C4)[C@]3(NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C=CC2=O
InChIKey: SOMLNFVGFKTNRL-JHMKZUJTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against delta opioid receptor from calf frontal cortex.
Measurement: IC50 = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 527.58, ALogP 3.44, HBA 7, HBD 2, PSA 122.01, QED 0.34
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N(C)Cc1ccccc1F
InChIKey: IJAZQKXVRFSBOP-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of forskolin-stimulated lipolysis in differentiated 3T3-L1 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 306.34, ALogP 3.11, HBA 4, HBD 0, PSA 55.45, QED 0.88
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N(C)Cc1cccc(F)c1
InChIKey: TZFMKGLPQMWSAN-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of forskolin-stimulated lipolysis in differentiated 3T3-L1 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 306.34, ALogP 3.11, HBA 4, HBD 0, PSA 55.45, QED 0.88
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N(C)Cc1ccc(F)cc1
InChIKey: WSHOHHOOEOURDF-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of forskolin-stimulated lipolysis in differentiated 3T3-L1 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 306.34, ALogP 3.11, HBA 4, HBD 0, PSA 55.45, QED 0.88
Compound (SMILES): CC1=CON(C2CCN(C(=O)n3oc(=O)c(C(C)C)c3C)CC2)C1
InChIKey: IDSRCNJBGXOSGL-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of forskolin-stimulated lipolysis in differentiated 3T3-L1 cells
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 335.4, ALogP 2.46, HBA 6, HBD 0, PSA 67.92, QED 0.83
Compound (SMILES): Cc1nnc(C2CCN(C(=O)n3oc(=O)c(C(C)C)c3C)CC2)o1
InChIKey: HPBXYVHABARJHS-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 334.38, ALogP 2.41, HBA 7, HBD 0, PSA 94.37, QED 0.84
Compound (SMILES): CCC[C@@H]1N=C(N)O[C@H]1CCC
InChIKey: LRHNWJTUXJXJRP-YUMQZZPRSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0J4
Assay: Inhibition of neuronal nitric oxide synthase (nNOS) in mice
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 170.26, ALogP 1.67, HBA 3, HBD 1, PSA 47.61, QED 0.7
Compound (SMILES): CCCCC[C@@H]1N=C(N)O[C@H]1C
InChIKey: BUDMJYOFRMUMSR-YUMQZZPRSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0J4
Assay: Inhibition of neuronal nitric oxide synthase (nNOS) in mice
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 170.26, ALogP 1.67, HBA 3, HBD 1, PSA 47.61, QED 0.65
Compound (SMILES): Cc1cc(C)cc(C(=O)N2CCN(C(=O)CNC3CCN(Cc4ncc[nH]4)CC3)[C@H](c3ccc(Cl)c(Cl)c3)C2)c1
InChIKey: WFWJOZNEVLNHAC-MHZLTWQESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 2 in CHO cells by using [3H]NKA as the radioligand.
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 583.56, ALogP 4.61, HBA 5, HBD 2, PSA 84.57, QED 0.42
Compound (SMILES): CC(=O)Nc1ccc(CN2CCC(NCC(=O)N3CCN(C(=O)c4cc(C)cc(C)c4)C[C@H]3c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIKey: HOLYVOXJFVZCRT-XIFFEERXSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 2 in CHO cells by using [3H]NKA as the radioligand.
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 650.65, ALogP 5.85, HBA 5, HBD 2, PSA 84.99, QED 0.32
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CC[C@H]2CN(C(=O)CCc3ccccc3)CC(=O)N21)C(=O)c1nccs1
InChIKey: LAGUWJUZJRIYRI-UFYCRDLUSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity towards Trypsin
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 539.66, ALogP 0.91, HBA 7, HBD 4, PSA 161.58, QED 0.14
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCCC1
InChIKey: YLKRKGOLKIZTSA-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of forskolin-stimulated lipolysis in differentiated 3T3-L1 cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 238.29, ALogP 1.94, HBA 4, HBD 0, PSA 55.45, QED 0.75
Compound (SMILES): CC(C)C[C@H](CN(O)C=O)C(N)=O
InChIKey: RQGXIDVYDUXBGM-SSDOTTSWSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibitory activity against thermolysin
Measurement: Ki = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 188.23, ALogP -0.02, HBA 3, HBD 2, PSA 83.63, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)NC(=N)Nc2ccc(OC(C)C)cc2)cc1
InChIKey: ADQMCDSJZCPRNK-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of sodium channel blockade in CHO cells expressing human cardiac (hHI) sodium channel
Measurement: IC50 = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 311.39, ALogP 3.56, HBA 3, HBD 3, PSA 74.21, QED 0.6
Compound (SMILES): N=C(NCCCCc1ccccc1)NC(=O)c1ccc(Cl)cc1
InChIKey: OMWCMLUPDMDENE-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of sodium channel blockade in CHO cells expressing human cardiac (hHI) sodium channel
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 329.83, ALogP 3.62, HBA 2, HBD 3, PSA 64.98, QED 0.43
Compound (SMILES): Cc1ccccc1C(=O)NC(=N)NCCCCc1ccccc1
InChIKey: ARBHZAIGPOZDTK-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of sodium channel blockade in CHO cells expressing human cardiac (hHI) sodium channel
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 309.41, ALogP 3.27, HBA 2, HBD 3, PSA 64.98, QED 0.44
Compound (SMILES): CCN(CC)C(=O)n1oc(=O)c(C(C)C)c1C
InChIKey: GVAVCKQEKDSVRF-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of forskolin-stimulated lipolysis in differentiated 3T3-L1 cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 240.3, ALogP 2.18, HBA 4, HBD 0, PSA 55.45, QED 0.81
Compound (SMILES): Cc1cc2c(cc1C(C)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: XJSNHTMGLPUJFA-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Ability to activate gene expression at Retinoic acid receptor RXR-beta was evaluated in a cotransfection assay.
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 350.5, ALogP 6.19, HBA 1, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): Cc1c(CC(C)C)c(=O)on1C(=O)N1CCC(c2ccccc2)CC1
InChIKey: RXLKHXHQPCQNHH-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of forskolin-stimulated lipolysis in differentiated 3T3-L1 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 342.44, ALogP 3.8, HBA 4, HBD 0, PSA 55.45, QED 0.85
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)C(C)C2(C)C
InChIKey: KNVNYVWRFXGLRO-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Ability to activate gene expression at Retinoic acid receptor RXR-beta was evaluated in a cotransfection assay.
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 348.49, ALogP 5.96, HBA 1, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): N=C(NCCCCc1ccccc1)NC(=O)c1ccc(Cl)c(Cl)c1
InChIKey: HXRGKALAMOSVRR-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of sodium channel blockade in CHO cells expressing human cardiac (hHI) sodium channel
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 364.28, ALogP 4.27, HBA 2, HBD 3, PSA 64.98, QED 0.41
Compound (SMILES): O=C(CN(N1CCC(O)(c2ccccc2)CC1)N1CCC(O)(c2ccccc2)CC1)N1CCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1c1ccccc1
InChIKey: WQYYTVLHSUMYKN-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 2 in CHO cells by using [3H]NKA as the radioligand.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 795.87, ALogP 7.21, HBA 7, HBD 2, PSA 73.73, QED 0.17
Compound (SMILES): Cc1cc(C)cc(C(=O)N2CCN(C(=O)CNC3CCN(Cc4ccccc4)CC3)[C@@H](c3ccc(Cl)c(Cl)c3)C2)c1
InChIKey: MUQJKGMXKAWCJF-WJOKGBTCSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 2 in CHO cells by using [3H]NKA as the radioligand.
Measurement: Ki = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 593.6, ALogP 5.89, HBA 4, HBD 1, PSA 55.89, QED 0.37
Compound (SMILES): O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(C(=O)CNC2CCN(Cc3ccccc3)CC2)[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: WSYQSMJFBSIBRN-LJAQVGFWSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 2 in CHO cells by using [3H]NKA as the radioligand.
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 701.54, ALogP 7.31, HBA 4, HBD 1, PSA 55.89, QED 0.26
Compound (SMILES): CC(CN)c1cnc[nH]1
InChIKey: UTXDPIGHIUIJIS-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Inhibition of the forskolin-stimulated cAMP production for human Histamine H4 receptor
Measurement: EC50 = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 125.17, ALogP 0.47, HBA 2, HBD 2, PSA 54.7, QED 0.6
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N(C)CC(N)=O
InChIKey: BKBIOZMPPUYSAD-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 255.27, ALogP 0.26, HBA 5, HBD 1, PSA 98.54, QED 0.84
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N(C)c1ccccc1
InChIKey: TVBKICBPMURFCU-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of forskolin-stimulated lipolysis in differentiated 3T3-L1 cells
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 274.32, ALogP 2.98, HBA 4, HBD 0, PSA 55.45, QED 0.85
Compound (SMILES): Cc1cc(C)cc(C(=O)N2CCN(C(=O)CNC3CCN(C(=O)[C@H](N)Cc4ccccc4)CC3)[C@H](c3ccc(Cl)c(Cl)c3)C2)c1
InChIKey: NOGCECXKCJDXDN-ZWXJPIIXSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 2 in CHO cells by using [3H]NKA as the radioligand.
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 650.65, ALogP 4.79, HBA 5, HBD 2, PSA 98.98, QED 0.37
Compound (SMILES): Cc1cc(C)cc(C(=O)N2CCN(C(=O)CNC3CCN(C(=O)[C@@H](N)c4ccccc4)CC3)[C@H](c3ccc(Cl)c(Cl)c3)C2)c1
InChIKey: AKWFEANKAWGNIH-CDZUIXILSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 2 in CHO cells by using [3H]NKA as the radioligand.
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 636.62, ALogP 4.92, HBA 5, HBD 2, PSA 98.98, QED 0.38
Compound (SMILES): Cc1c(C(C)(C)C)c(=O)on1C(=O)N1CCCCC1
InChIKey: PTCNHKVZXHGICF-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of forskolin-stimulated lipolysis in differentiated 3T3-L1 cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 266.34, ALogP 2.5, HBA 4, HBD 0, PSA 55.45, QED 0.72
Compound (SMILES): CCC1COC(N)=N1
InChIKey: JTEWXLMHFCOPAX-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0J4
Assay: Inhibition of neuronal nitric oxide synthase (nNOS) in mice
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 114.15, ALogP 0.11, HBA 3, HBD 1, PSA 47.61, QED 0.53
Compound (SMILES): CCCCC(c1cc(F)cc(F)c1)N1CC[C@H]1[C@H](N)c1cccc(Cl)c1
InChIKey: MIVIAMQRVRLGHV-GJGLBJJNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity at human opioid receptor mu 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.12 nM
Measurement: Ki = 3975 nM (pChEMBL 5.400000095367432)
Descriptors: MW 378.89, ALogP 5.62, HBA 2, HBD 1, PSA 29.26, QED 0.68
Compound (SMILES): CCCCC(c1cc(F)cc(F)c1)N1CC[C@H]1[C@@H](N)c1cccc(Cl)c1
InChIKey: MIVIAMQRVRLGHV-AKQSQHNNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity at human opioid receptor mu 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.12 nM
Measurement: Ki = 5551 nM (pChEMBL 5.260000228881836)
Descriptors: MW 378.89, ALogP 5.62, HBA 2, HBD 1, PSA 29.26, QED 0.68
Compound (SMILES): N=C(NCCCCc1ccccc1)NC(=O)c1c(Cl)cccc1Cl
InChIKey: JWJQGUNULCBYAL-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of sodium channel blockade in CHO cells expressing human cardiac (hHI) sodium channel
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 364.28, ALogP 4.27, HBA 2, HBD 3, PSA 64.98, QED 0.41
Compound (SMILES): N=C(NCCCCc1ccccc1)NC(=O)c1cccc(Cl)c1Cl
InChIKey: QJPNEKGCTCGWHZ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of sodium channel blockade in CHO cells expressing human cardiac (hHI) sodium channel
Measurement: IC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 364.28, ALogP 4.27, HBA 2, HBD 3, PSA 64.98, QED 0.41
Compound (SMILES): Cc1cc2c(cc1C1(c3ccc(C(=O)O)cc3)CO1)C(C)(C)CCC2(C)C
InChIKey: DAUWSBRWCVRVRP-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Ability to activate gene expression at Retinoic acid receptor RXR-beta was evaluated in a cotransfection assay.
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 364.49, ALogP 5.32, HBA 2, HBD 1, PSA 49.83, QED 0.75
Compound (SMILES): Cc1cc2c(cc1C1(c3ccc(C(=O)O)cc3)CC1)C(C)(C)CCC2(C)C
InChIKey: IQIDRTFMVGFIEL-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Ability to activate gene expression at Retinoic acid receptor RXR-beta was evaluated in a cotransfection assay.
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 362.51, ALogP 6.12, HBA 1, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N(C)c1ccc(Cl)cc1
InChIKey: ARCDQGFDKPSFGX-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of forskolin-stimulated lipolysis in differentiated 3T3-L1 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 308.76, ALogP 3.63, HBA 4, HBD 0, PSA 55.45, QED 0.85
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N(C)c1ccccn1
InChIKey: RPKPFTTVMWHLFV-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 275.31, ALogP 2.37, HBA 5, HBD 0, PSA 68.34, QED 0.84
Compound (SMILES): Cc1ccc(C(=O)NC(=N)NCCCc2ccccc2)cc1
InChIKey: ZRPKAFVKHPVXSB-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of sodium channel blockade in CHO cells expressing human cardiac (hHI) sodium channel
Measurement: IC50 = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 295.39, ALogP 2.88, HBA 2, HBD 3, PSA 64.98, QED 0.45
Compound (SMILES): NC[C@H]1CC[C@@H](c2c[nH]cn2)O1
InChIKey: KWWHIDCVULQSFZ-SVRRBLITSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Histamine H3 receptor competition binding using [3H]Na-methylhistamine
Measurement: Ki = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 167.21, ALogP 0.59, HBA 3, HBD 2, PSA 63.93, QED 0.68
Compound (SMILES): Cc1cc(C(=O)C[N+](C)(C)CCCN2c3ccccc3Sc3ccc(Cl)cc32)ccc1Cl
InChIKey: SWWZIOLAAJNULB-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione reductase
Measurement: Ki = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 486.49, ALogP 7.25, HBA 3, HBD 0, PSA 20.31, QED 0.26
Compound (SMILES): C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)Cc1c(F)c(F)c(F)c(F)c1F
InChIKey: MXZQGLMNGTXBHA-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione reductase
Measurement: Ki = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 499.96, ALogP 7.3, HBA 2, HBD 0, PSA 3.24, QED 0.15
Compound (SMILES): Cc1c(C2CCSCC2)c(=O)on1C(=O)N1CCCCC1
InChIKey: KCYFLJKTHYSCMI-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of forskolin-stimulated lipolysis in differentiated 3T3-L1 cells
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 310.42, ALogP 2.81, HBA 5, HBD 0, PSA 55.45, QED 0.8
Compound (SMILES): Cc1c(C2CCS(=O)(=O)CC2)c(=O)on1C(=O)N1CCCCC1
InChIKey: PFIBRNHUERFOJS-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of forskolin-stimulated lipolysis in differentiated 3T3-L1 cells
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 342.42, ALogP 1.5, HBA 6, HBD 0, PSA 89.59, QED 0.77
Compound (SMILES): Cc1c(C2CCCC2)c(=O)on1C(=O)N1CCCCC1
InChIKey: VKRWBZVDKHZBNR-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of forskolin-stimulated lipolysis in differentiated 3T3-L1 cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 278.35, ALogP 2.86, HBA 4, HBD 0, PSA 55.45, QED 0.79
Compound (SMILES): Cc1c(C2CCCCC2)c(=O)on1C(=O)N1CCCCC1
InChIKey: HDRGSSOYKHMBKS-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of forskolin-stimulated lipolysis in differentiated 3T3-L1 cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 292.38, ALogP 3.25, HBA 4, HBD 0, PSA 55.45, QED 0.8
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(Cc3ccc(S(C)(=O)=O)cc3)CC2)CC1
InChIKey: JYDQSSJQXSQYRG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5)
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 482.69, ALogP 4.66, HBA 4, HBD 0, PSA 57.69, QED 0.62
Compound (SMILES): Cc1c(C2CCCC2)c(=O)on1C(=O)N1CCC(c2ccccc2)CC1
InChIKey: WFZLBKRYYUBLJA-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of forskolin-stimulated lipolysis in differentiated 3T3-L1 cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 354.45, ALogP 4.26, HBA 4, HBD 0, PSA 55.45, QED 0.81
Compound (SMILES): COCCc1c(C)n(C(=O)N2CCC(c3ccccc3)CC2)oc1=O
InChIKey: XJLYAESQZFHTPY-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of forskolin-stimulated lipolysis in differentiated 3T3-L1 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 344.41, ALogP 2.79, HBA 5, HBD 0, PSA 64.68, QED 0.86
Compound (SMILES): N=C(NCCCCc1ccccc1)NC(=O)c1cc(Cl)ccc1Cl
InChIKey: KFSUDIJCOCIUMS-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of sodium channel blockade in CHO cells expressing human cardiac (hHI) sodium channel
Measurement: IC50 = 7890 nM (pChEMBL 5.099999904632568)
Descriptors: MW 364.28, ALogP 4.27, HBA 2, HBD 3, PSA 64.98, QED 0.41
Compound (SMILES): CCCCC(c1cccc(F)c1)N1CC[C@H]1[C@H](N)c1cccc(Cl)c1
InChIKey: IUNNNLPJQWHQNA-GJGLBJJNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity at human opioid receptor mu 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.12 nM
Measurement: Ki = 1599 nM (pChEMBL 5.800000190734863)
Descriptors: MW 360.9, ALogP 5.48, HBA 2, HBD 1, PSA 29.26, QED 0.71
Compound (SMILES): COC(=O)CCCC=C(c1cc(C)c(OC)c(C(=O)OC)c1)c1cc(C)c(OC)c(C(=O)OC)c1
InChIKey: NAAQTQYXSPNHPJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Reverse Transcriptase with rCdG as the template primer
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 484.55, ALogP 4.67, HBA 8, HBD 0, PSA 97.36, QED 0.27
Compound (SMILES): CC(c1ccccc1)N1CC[C@H]1[C@@H](N)c1cccc(Cl)c1
InChIKey: PNEZFQDSJJGXSD-RHGDZWTLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity at human opioid receptor mu 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.12 nM
Measurement: Ki = 10620 nM (pChEMBL 4.96999979019165)
Descriptors: MW 300.83, ALogP 4.18, HBA 2, HBD 1, PSA 29.26, QED 0.92
Compound (SMILES): Cc1ccc(C(c2ccc(C)cc2)N2CC[C@H]2[C@H](N)c2cccc(Cl)c2)cc1
InChIKey: ZJCWLLGZOSPFGL-BJKOFHAPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity at human opioid receptor mu 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.12 nM
Measurement: Ki = 801 nM (pChEMBL 6.099999904632568)
Descriptors: MW 390.96, ALogP 5.82, HBA 2, HBD 1, PSA 29.26, QED 0.59
Compound (SMILES): N[C@H](c1cccc(Cl)c1)[C@@H]1CCN1C(c1ccc(Br)cc1)c1ccc(Br)cc1
InChIKey: LCIHAEIDPNKLAE-FCHUYYIVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity at human opioid receptor mu 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.12 nM
Measurement: Ki = 2502 nM (pChEMBL 5.599999904632568)
Descriptors: MW 520.7, ALogP 6.73, HBA 2, HBD 1, PSA 29.26, QED 0.4
Compound (SMILES): CCC1CN=C(N)O1
InChIKey: MFMHWQFUMUNREN-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0J4
Assay: Inhibition of neuronal nitric oxide synthase (nNOS) in mice
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 114.15, ALogP 0.11, HBA 3, HBD 1, PSA 47.61, QED 0.53
Compound (SMILES): CC(C)C[C@H](CN(O)C=O)C(=O)NC(=O)[C@@H](N)Cc1ccccc1
InChIKey: PGDTYQLUFIILBC-CABCVRRESA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibitory activity against thermolysin
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 335.4, ALogP 0.71, HBA 5, HBD 3, PSA 112.73, QED 0.35
Compound (SMILES): c1ccc(COC[C@@H]2CC[C@@H](c3c[nH]cn3)O2)cc1
InChIKey: RETVAMKTDRMQFH-ZFWWWQNUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from human histamine H3 receptor expressed in human SK-N-MC cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 258.32, ALogP 2.85, HBA 3, HBD 1, PSA 47.14, QED 0.9
Compound (SMILES): COCCc1c(C)n(C(=O)N2CCCCC2)oc1=O
InChIKey: PMEHBYNPZJLJFV-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of forskolin-stimulated lipolysis in differentiated 3T3-L1 cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 268.31, ALogP 1.39, HBA 5, HBD 0, PSA 64.68, QED 0.83
Compound (SMILES): CCCC/N=C(/N)NC(=O)c1ccc(C)cc1
InChIKey: ALSYKIYWLYFZIK-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of sodium channel blockade in CHO cells expressing human cardiac (hHI) sodium channel
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 233.31, ALogP 1.84, HBA 2, HBD 2, PSA 67.48, QED 0.47
Compound (SMILES): COCCc1c(C)n(C(=O)N2CCC(c3cccc(F)c3)CC2)oc1=O
InChIKey: QSQAUXAPFAEVSV-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 362.4, ALogP 2.93, HBA 5, HBD 0, PSA 64.68, QED 0.84
Compound (SMILES): COCCc1c(C)n(C(=O)N2CCC(c3cccc(C)c3)CC2)oc1=O
InChIKey: ULSFLUWBEPYBPS-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 358.44, ALogP 3.09, HBA 5, HBD 0, PSA 64.68, QED 0.84
Compound (SMILES): CC1COC(N)=N1
InChIKey: PIXPFRMNXPKTFS-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0J4
Assay: Inhibition of neuronal nitric oxide synthase (nNOS) in mice
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 100.12, ALogP -0.28, HBA 3, HBD 1, PSA 47.61, QED 0.45
Compound (SMILES): COc1ccc2c3c1O[C@@]1(C)C(=O)C=C[C@@]4(NC(=O)/C=C/c5ccc([N+](=O)[O-])cc5)C(C2)N(CC2CC2)CCC314
InChIKey: AKKJUDSRXGKWBT-BLGOHELNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against delta opioid receptor from calf frontal cortex.
Measurement: IC50 = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 541.6, ALogP 3.74, HBA 7, HBD 1, PSA 111.01, QED 0.32
Compound (SMILES): Cc1c(C2CCOCC2)c(=O)on1C(=O)N1CCCCC1
InChIKey: MGFYLJXZKULJFY-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of forskolin-stimulated lipolysis in differentiated 3T3-L1 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 294.35, ALogP 2.1, HBA 5, HBD 0, PSA 64.68, QED 0.8
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCC(c2ccccc2)CC1
InChIKey: NDOWCBOAEQSCSF-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 328.41, ALogP 3.72, HBA 4, HBD 0, PSA 55.45, QED 0.84
Compound (SMILES): CCCCC(c1cccc(F)c1)N1CC[C@H]1[C@@H](N)c1cccc(Cl)c1
InChIKey: IUNNNLPJQWHQNA-AKQSQHNNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity at human opioid receptor mu 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.12 nM
Measurement: Ki = 4705 nM (pChEMBL 5.329999923706055)
Descriptors: MW 360.9, ALogP 5.48, HBA 2, HBD 1, PSA 29.26, QED 0.71
Compound (SMILES): CCCCC(CCCC)N1CC[C@H]1[C@@H](N)c1cccc(Cl)c1
InChIKey: SLAKMAJONHWLOD-OALUTQOASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity at human opioid receptor mu 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.12 nM
Measurement: Ki = 9666 nM (pChEMBL 5.010000228881836)
Descriptors: MW 322.92, ALogP 5.16, HBA 2, HBD 1, PSA 29.26, QED 0.68
Compound (SMILES): CO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)ccnc3C)CC2)CC1
InChIKey: YZDKZEBRKKYLLA-QCWLDUFUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to C-C chemokine receptor type 5
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 527.51, ALogP 5.22, HBA 5, HBD 0, PSA 58.03, QED 0.4
Compound (SMILES): Cc1c(CCOc2ccccc2)c(=O)on1C(=O)N1CCCCC1
InChIKey: PBPHFBAFGKICDM-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of forskolin-stimulated lipolysis in differentiated 3T3-L1 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 330.38, ALogP 2.83, HBA 5, HBD 0, PSA 64.68, QED 0.86
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCC(c2cccc(F)c2)CC1
InChIKey: IWNUMAPXFIGMJU-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of forskolin-stimulated lipolysis in differentiated 3T3-L1 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 346.4, ALogP 3.86, HBA 4, HBD 0, PSA 55.45, QED 0.83
Compound (SMILES): CCO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cccc3C)CC2)CC1
InChIKey: KFNRGFZWGOCXDB-TVKQRKNISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to C-C chemokine receptor type 5
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 540.55, ALogP 6.21, HBA 4, HBD 0, PSA 45.14, QED 0.32
Compound (SMILES): COc1cc(C[N+](C)(C)CCCN2c3ccccc3Sc3ccc(Cl)cc32)cc(OC)c1
InChIKey: HBUFHBZBFGRNLL-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione reductase
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 470.06, ALogP 6.63, HBA 4, HBD 0, PSA 21.7, QED 0.35
Compound (SMILES): COc1ccc2c3c1O[C@@]1(C)C(=O)CC[C@@]4(NC(=O)/C=C/c5ccc([N+](=O)[O-])cc5)C(C2)N(C)CCC314
InChIKey: NCKYLAKJHDNXGI-WJLVKOQPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against delta opioid receptor from calf frontal cortex.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 503.56, ALogP 3.18, HBA 7, HBD 1, PSA 111.01, QED 0.38
Compound (SMILES): O=C(c1ccccc1)N1CCN(C(=O)CNC2CCN(Cc3ccccc3)CC2)C(c2ccc(Cl)c(Cl)c2)C1
InChIKey: YYLWLQSLLOQPBL-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 2 in CHO cells by using [3H]NKA as the radioligand.
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 565.55, ALogP 5.27, HBA 4, HBD 1, PSA 55.89, QED 0.42
Compound (SMILES): COc1cc(NC(=N)NC(=O)c2ccc(C)cc2)cc(OC)c1OC
InChIKey: OERUPTYNADMLHW-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of sodium channel blockade in CHO cells expressing human cardiac (hHI) sodium channel
Measurement: IC50 = 24350 nM (pChEMBL 4.610000133514404)
Descriptors: MW 343.38, ALogP 2.8, HBA 5, HBD 3, PSA 92.67, QED 0.57
Compound (SMILES): COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
InChIKey: GNRIZKKCNOBBMO-UHFFFAOYSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of nuclear factor NF-kappa-B p65 subunit after 1 hr by ELISA
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 410.47, ALogP 5.09, HBA 6, HBD 3, PSA 100.13, QED 0.4
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccc([N+](=O)[O-])cc5)C(C2)N(C)CCC314
InChIKey: VSIGMWSIMODNPX-WXYYCSAXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against delta opioid receptor from calf frontal cortex.
Measurement: IC50 = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 489.53, ALogP 2.79, HBA 7, HBD 1, PSA 111.01, QED 0.39
Compound (SMILES): Cc1cc(C)cc(C(=O)N2CCN(C(=O)CNC3CCN(C(=O)[C@H](N)Cc4ccc(O)cc4)CC3)[C@H](c3ccc(Cl)c(Cl)c3)C2)c1
InChIKey: QMQONIJKFSQSNN-ZWXJPIIXSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 2 in CHO cells by using [3H]NKA as the radioligand.
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 666.65, ALogP 4.49, HBA 6, HBD 3, PSA 119.21, QED 0.33
Compound (SMILES): COc1ccc2c(C[N+](C)(C)CCCN3c4ccccc4Sc4ccc(Cl)cc43)cc(=O)oc2c1
InChIKey: KWKDENFXTSYISJ-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione reductase
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 508.06, ALogP 6.72, HBA 5, HBD 0, PSA 42.68, QED 0.2
Compound (SMILES): Cc1ccc(C[N+](C)(C)CCCN2c3ccccc3Sc3ccc(Cl)cc32)cc1C
InChIKey: NAYIMUYVNCFQLF-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione reductase
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 438.06, ALogP 7.23, HBA 2, HBD 0, PSA 3.24, QED 0.37
Compound (SMILES): CN1CCC23c4c5ccc(O)c4O[C@@]2(C)C(=O)CC[C@@]3(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)C1C5
InChIKey: CEBCASROENGJPG-HVCZEULHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against delta opioid receptor from calf frontal cortex.
Measurement: IC50 = 50.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 489.53, ALogP 2.88, HBA 7, HBD 2, PSA 122.01, QED 0.38
Compound (SMILES): Cc1cc(OCC(=O)O)cc(C)c1Cc1ccc(O)c(C(C)C)c1
InChIKey: QNAZTOHXCZPOSA-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]3,5,3'-triiodo-L-thyronine from His-tagged human recombinant TRalpha1 by scintillation proximity assay
Measurement: Ki = 1.09 nM (pChEMBL 8.960000038146973)
Descriptors: MW 328.41, ALogP 4.19, HBA 3, HBD 2, PSA 66.76, QED 0.83
Compound (SMILES): COC(=O)CCCC=C(c1cc(Br)c(OC)c(C(=O)OC)c1)c1cc(Br)c(OC)c(C(=O)OC)c1
InChIKey: UMQKWZFOHPXVRL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Reverse transcriptase using poly-(ra)-oligo(dt) as the template primer.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 614.28, ALogP 5.58, HBA 8, HBD 0, PSA 97.36, QED 0.19
Compound (SMILES): C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)Cc1ccccc1
InChIKey: IHZUPFWCAHBWBI-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione reductase
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 410.01, ALogP 6.61, HBA 2, HBD 0, PSA 3.24, QED 0.42
Compound (SMILES): CN1CCC23c4c5ccc(O)c4O[C@@]2(C)C(=O)C=C[C@@]3(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)C1C5
InChIKey: OQLYXAVKLPHPHZ-HVCZEULHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against delta opioid receptor from calf frontal cortex.
Measurement: IC50 = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 487.51, ALogP 2.66, HBA 7, HBD 2, PSA 122.01, QED 0.39
Compound (SMILES): C[C@@]12Oc3c(O)ccc4c3C13CCN(CC1CC1)C(C4)[C@]3(NC(=O)CCc1ccc([N+](=O)[O-])cc1)CCC2=O
InChIKey: PDLDCRKROORTJW-QSUQFICRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against delta opioid receptor from calf frontal cortex.
Measurement: IC50 = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 531.61, ALogP 3.58, HBA 7, HBD 2, PSA 122.01, QED 0.41
Compound (SMILES): C[C@@]12Oc3c(O)ccc4c3C13CCN(CC1CC1)C(C4)[C@]3(NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)CCC2=O
InChIKey: RIXFPTSTMBDFAF-JHMKZUJTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against delta opioid receptor from calf frontal cortex.
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 529.59, ALogP 3.66, HBA 7, HBD 2, PSA 122.01, QED 0.33
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N[C@@]12C=CC(=O)[C@@H]3Oc4c(O)ccc5c4C31CCN(CC1CC1)C2C5
InChIKey: ZJKCEVULTASPKD-XKOFYKQRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against delta opioid receptor from calf frontal cortex.
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 513.55, ALogP 3.05, HBA 7, HBD 2, PSA 122.01, QED 0.35
Compound (SMILES): Cc1cc(CCC(=O)O)cc(C)c1Cc1ccc(O)c(C(C)C)c1
InChIKey: ATPKCBHYEIYBSL-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Binding affinity of compound was determined against thyroid hormone receptor beta 1
Measurement: Kd = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 326.44, ALogP 4.74, HBA 2, HBD 2, PSA 57.53, QED 0.81
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCNCC1
InChIKey: KSEPRYWQZDMDAT-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 253.3, ALogP 0.75, HBA 5, HBD 1, PSA 67.48, QED 0.8
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)NCC1CCCCC1
InChIKey: KDYOUUSXROQNAV-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 280.37, ALogP 3.01, HBA 4, HBD 1, PSA 64.24, QED 0.93
Compound (SMILES): CC[C@@H]1N=C(N)O[C@@H]1C
InChIKey: KHXXSTHNMREFPM-UHNVWZDZSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0J4
Assay: Inhibition of neuronal nitric oxide synthase (nNOS) in mice
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 128.18, ALogP 0.5, HBA 3, HBD 1, PSA 47.61, QED 0.56
Compound (SMILES): CC[C@H]1OC(N)=N[C@H]1C
InChIKey: PDSCDFTZWQFMTC-CRCLSJGQSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0J4
Assay: Inhibition of neuronal nitric oxide synthase (nNOS) in mice
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 128.18, ALogP 0.5, HBA 3, HBD 1, PSA 47.61, QED 0.56
Compound (SMILES): C[C@H]1CC(N)=N[C@@H]2[C@H](Cl)[C@@H]21
InChIKey: SEVICIFJHBFRBO-OIADKPKDSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS overexpressed in baculovirus infected Sf21 cells assessed as inhibition constant
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 158.63, ALogP 0.99, HBA 2, HBD 1, PSA 38.38, QED 0.53
Compound (SMILES): NC[C@H]1CC[C@H](c2c[nH]cn2)O1
InChIKey: KWWHIDCVULQSFZ-HTRCEHHLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Histamine H3 receptor competition binding using [3H]Na-methylhistamine
Measurement: Ki = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 167.21, ALogP 0.59, HBA 3, HBD 2, PSA 63.93, QED 0.68
Compound (SMILES): NC[C@H]1C=C[C@@H](c2c[nH]cn2)O1
InChIKey: DCDBUDNURLZBED-SVRRBLITSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Compound was tested for H3 receptor competition binding using [3H]- Na-methylhistamine
Measurement: Ki = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 165.2, ALogP 0.36, HBA 3, HBD 2, PSA 63.93, QED 0.62
Compound (SMILES): NC[C@H]1C=C[C@H](c2c[nH]cn2)O1
InChIKey: DCDBUDNURLZBED-HTRCEHHLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Histamine H3 receptor competition binding using [3H]Na-methylhistamine
Measurement: Ki = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 165.2, ALogP 0.36, HBA 3, HBD 2, PSA 63.93, QED 0.62