lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1ccccc1Sc1c(O)cc(-c2cccc(N(C)C)c2)oc1=O
InChIKey: XKMJUHMILMFKLW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against purified HIV-1 protease (BH10) at a pH of 4.7 and a final enzyme concentration of 0.45-1.1 nM
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 381.5, ALogP 5.35, HBA 5, HBD 1, PSA 53.68, QED 0.65
Compound (SMILES): CC(C)c1ccccc1Sc1c(O)cc(-c2cccc(C(F)(F)F)c2)oc1=O
InChIKey: VWRHSQKSVZZSOE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against purified HIV-1 protease (BH10) at a pH of 4.7 and a final enzyme concentration of 0.45-1.1 nM
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 406.43, ALogP 6.31, HBA 4, HBD 1, PSA 50.44, QED 0.55
Compound (SMILES): COc1ccc2c(c[n+](C)c3c4cc5c(cc4ccc23)OCO5)c1OC
InChIKey: LLEJIEBFSOEYIV-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 348.38, ALogP 3.72, HBA 4, HBD 0, PSA 40.8, QED 0.41
Compound (SMILES): CC(C)c1ccccc1Sc1c(O)cc(-c2cccc(-c3ccccc3)c2)oc1=O
InChIKey: GSXFLFVGWYFRBW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against purified HIV-1 protease (BH10) at a pH of 4.7 and a final enzyme concentration of 0.45-1.1 nM
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 414.53, ALogP 6.95, HBA 4, HBD 1, PSA 50.44, QED 0.38
Compound (SMILES): O=C(CCCn1c2c(c3ccccc31)CCN(CCc1ccccn1)C2)c1ccc(F)cc1
InChIKey: HXVCXSCIXOEWNA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity for dopamine receptor D2 of rat nucleus accumbens labeled with [3H]spiperone
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 441.55, ALogP 5.44, HBA 4, HBD 0, PSA 38.13, QED 0.34
Compound (SMILES): C[C@@H](CCc1ccc(O)cc1)NC[C@H](O)COc1ccc(O)cc1
InChIKey: DYVIFGMZZBTHOZ-KSSFIOAISA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity against cloned human beta-3 adrenergic receptor
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 331.41, ALogP 2.45, HBA 5, HBD 4, PSA 81.95, QED 0.57
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C=O)[C@@H](C(=O)CO)CC[C@@H]12
InChIKey: PQSUYGKTWSAVDQ-ZVIOFETBSA-N
Target: Corticosteroid-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P08185
Assay: Binding affinity to human CBG receptor (corticosteroid-binding globulins)
Measurement: Ki = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 360.45, ALogP 1.85, HBA 5, HBD 2, PSA 91.67, QED 0.75
Compound (SMILES): COC(=O)c1cccc(-c2cc(O)c(Sc3ccccc3C(C)C)c(=O)o2)c1
InChIKey: CHJZYCOTNVPEGT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against purified HIV-1 protease (BH10) at a pH of 4.7 and a final enzyme concentration of 0.45-1.1 nM
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 396.46, ALogP 5.07, HBA 6, HBD 1, PSA 76.74, QED 0.61
Compound (SMILES): CC(C)c1ccccc1Sc1c(O)cc(-c2ccc(O)c(C(=O)O)c2)oc1=O
InChIKey: LQBGPVOQAWKEAH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against purified HIV-1 protease (BH10) at a pH of 4.7 and a final enzyme concentration of 0.45-1.1 nM
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 398.44, ALogP 4.69, HBA 6, HBD 3, PSA 107.97, QED 0.57
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@@H](OCc2ccncc2)C[C@H]1C(=O)NC(C)(C)C
InChIKey: RXBWRFDZXRAEJT-SZNOJMITSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against recombinant HIV-1 111B protease expressed from Escherichia coli was tested by HPLC based assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 708.9, ALogP 4.44, HBA 8, HBD 4, PSA 145.78, QED 0.15
Compound (SMILES): Cc1cccc(C)c1COC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@@H](OCc2ccncc2)C[C@H]1C(=O)NC(C)(C)C
InChIKey: PCEGWKGFACRWOO-NWAHQLIBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1.
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 616.8, ALogP 4.86, HBA 7, HBD 3, PSA 113.02, QED 0.27
Compound (SMILES): O=C1CCC(c2ccc(-n3ccnc3)cc2)=NN1
InChIKey: VXMYWVMXSWJFCV-UHFFFAOYSA-N
Target: Phosphodiesterase 3B (SINGLE PROTEIN), Bos taurus
UniProt: E1BN64
Assay: Inhibition of bovine cardiac phosphodiesterase fraction III
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 240.27, ALogP 1.49, HBA 4, HBD 1, PSA 59.28, QED 0.86
Compound (SMILES): COc1ccc(C[C@H](C)NC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: VMIULRDTCDINSV-YOEHRIQHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity against cloned human beta-3 adrenergic receptor
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 331.41, ALogP 2.36, HBA 5, HBD 3, PSA 70.95, QED 0.66
Compound (SMILES): Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: HHANRCOSJKTYRJ-INIZCTEOSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity against cloned human beta-3 adrenergic receptor
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 302.37, ALogP 1.55, HBA 5, HBD 4, PSA 87.74, QED 0.44
Compound (SMILES): c1ccc2c3c([nH]c2c1)CN(CCCCc1ccncc1)CC3
InChIKey: RZPOTXDVVTUINK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity for dopamine receptor D2 of rat nucleus accumbens labeled with [3H]spiperone
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 305.43, ALogP 3.94, HBA 2, HBD 1, PSA 31.92, QED 0.72
Compound (SMILES): CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(C)=O
InChIKey: DUCVQOXJVCRDDH-SFHVURJKSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Binding affinity (Ki) towards Protein kinase C
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 344.49, ALogP 4.15, HBA 5, HBD 1, PSA 72.83, QED 0.34
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CCCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
InChIKey: PWAMRQBZIMSSPD-XFTNXAEASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory potency against HIV-1 protease
Measurement: IC50 = 469.89 nM (pChEMBL 6.329999923706055)
Descriptors: MW 616.76, ALogP 2.07, HBA 7, HBD 5, PSA 166.75, QED 0.21
Compound (SMILES): CCCCCCCCCCCCCC(=O)O[C@@H]1CC(=O)O[C@H]1CO
InChIKey: ZAAPYHDKFLKBSV-SJORKVTESA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P05696
Assay: Inhibition of [3H]PDBU binding to Protein kinase C alpha
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 342.48, ALogP 3.91, HBA 5, HBD 1, PSA 72.83, QED 0.38
Compound (SMILES): COc1ccc(CC[C@H](C)NC[C@@H](O)COc2ccc(O)cc2)cc1
InChIKey: FVXAAPNMRWHMJD-MAUKXSAKSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity against cloned human beta-3 adrenergic receptor
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 345.44, ALogP 2.75, HBA 5, HBD 3, PSA 70.95, QED 0.62
Compound (SMILES): COC(=O)c1cc(-c2cc(O)c(Sc3ccccc3C(C)C)c(=O)o2)ccc1O
InChIKey: VPIBAVZOWBKFRT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against purified HIV-1 protease (BH10) at a pH of 4.7 and a final enzyme concentration of 0.45-1.1 nM
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 412.46, ALogP 4.78, HBA 7, HBD 2, PSA 96.97, QED 0.58
Compound (SMILES): C/C(=C\c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: FOIVPCKZDPCJJY-JQIJEIRASA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Agonist activity at RARalpha (unknown origin) transfected in HEK293T cells incubated for 1 hrs and measured after 45 mins of shaking by chemiluminescence based dual fluorescence reporter gene assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 348.49, ALogP 6.29, HBA 1, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): COc1ccc(CC[C@@H](C)NC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: FVXAAPNMRWHMJD-QAPCUYQASA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity against cloned human beta-3 adrenergic receptor
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 345.44, ALogP 2.75, HBA 5, HBD 3, PSA 70.95, QED 0.62
Compound (SMILES): C[C@@H](Cc1ccc(O)cc1)NC[C@H](O)COc1ccc(O)cc1
InChIKey: PVUVQUOENNZKFE-GUYCJALGSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity against cloned human beta-3 adrenergic receptor
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 317.39, ALogP 2.06, HBA 5, HBD 4, PSA 81.95, QED 0.6
Compound (SMILES): COc1ccc(CC[C@@H](C)NC[C@@H](O)COc2ccc(O)cc2)cc1
InChIKey: FVXAAPNMRWHMJD-CRAIPNDOSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity against cloned human beta-3 adrenergic receptor
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 345.44, ALogP 2.75, HBA 5, HBD 3, PSA 70.95, QED 0.62
Compound (SMILES): O=C(O)Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccc(CNC(=O)Nc4ccccc4)c3)cc21
InChIKey: DBBCCRSHNIGAHB-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Ability to displace [3H]glycine from NMDA receptor
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 478.42, ALogP 1.79, HBA 8, HBD 4, PSA 181.36, QED 0.18
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1)c1cnc2ccccc2c1
InChIKey: WQRHGJVXZGJYHH-QHCPKHFHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Evaluated for its agonist activity against human Beta-3 adrenergic receptor
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 493.59, ALogP 3.31, HBA 7, HBD 4, PSA 120.78, QED 0.24
Compound (SMILES): NCc1ccn(-c2cc3c(cc2[N+](=O)[O-])[nH]c(=O)c(=O)n3CC(=O)O)c1
InChIKey: LUIPVVRVNKNJEK-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity towards cloned human GluR5 subunit stably expressed in cultured HEK293 cells using [3]H-kainate as radioligand
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 359.3, ALogP -0.07, HBA 8, HBD 3, PSA 166.25, QED 0.33
Compound (SMILES): Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@@H](SCc2ccncc2)C[C@H]1C(=O)NC(C)(C)C
InChIKey: FIWNNAIJMGZTNA-OKDNLZPVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 632.87, ALogP 4.85, HBA 7, HBD 3, PSA 103.79, QED 0.25
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1)c1ccccc1Cl
InChIKey: PHUZRHFDAGBSJI-FQEVSTJZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity against cloned human beta-3 adrenergic receptor
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 476.98, ALogP 3.42, HBA 6, HBD 4, PSA 107.89, QED 0.32
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1)c1cccc(Cl)c1
InChIKey: QEQLUORAGYDGGJ-NRFANRHFSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity against cloned human beta-3 adrenergic receptor
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 476.98, ALogP 3.42, HBA 6, HBD 4, PSA 107.89, QED 0.32
Compound (SMILES): O=C(O)C1=CC(=C(c2ccc(O)c(C(=O)O)c2)c2ccc(O)c(C(=O)O)c2)C=CC1=O
InChIKey: GIXWDMTZECRIJT-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1707, 1708 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 422.35, ALogP 2.45, HBA 6, HBD 5, PSA 169.43, QED 0.45
Compound (SMILES): O=S(=O)(CCCc1ccccc1)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: RLSSPMNVYVVRQN-VWLOTQADSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity against cloned human beta-3 adrenergic receptor
Measurement: EC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 484.62, ALogP 3.34, HBA 6, HBD 4, PSA 107.89, QED 0.26
Compound (SMILES): CC(C)S(=O)(=O)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: OGAPWTSXSDAFMO-IBGZPJMESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity against cloned human beta-3 adrenergic receptor
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 408.52, ALogP 2.11, HBA 6, HBD 4, PSA 107.89, QED 0.42
Compound (SMILES): CCCCCS(=O)(=O)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: PSQPNBVYTLBESR-NRFANRHFSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity against cloned human beta-3 adrenergic receptor
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 436.57, ALogP 2.9, HBA 6, HBD 4, PSA 107.89, QED 0.34
Compound (SMILES): O=C(O)Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3cccc3)cc21
InChIKey: KTYABWSAGQKAPP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity towards cloned human GluR5 subunit stably expressed in cultured HEK293 cells using [3]H-kainate as radioligand
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 330.26, ALogP 0.47, HBA 7, HBD 2, PSA 140.23, QED 0.4
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@H](OCc2ccncc2)CCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CCCc1ccccc1
InChIKey: FXGXHPLBTOAXAD-JDIHBLRXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1.
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 600.8, ALogP 4.46, HBA 6, HBD 3, PSA 103.79, QED 0.25
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccccc1)NO
InChIKey: WAEXFXRVDQXREF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibitory activity against human Histone deacetylase 1
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 264.32, ALogP 2.47, HBA 3, HBD 3, PSA 78.43, QED 0.38
Compound (SMILES): O=C(O)Cn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3ccc(CNC(=O)Nc4ccc(Br)cc4)c3)cc21
InChIKey: YXQUINDTMKETDY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Ability to displace [3H]glycine from NMDA receptor
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 580.32, ALogP 3.67, HBA 6, HBD 4, PSA 138.22, QED 0.26
Compound (SMILES): Cc1cccc(C)c1OC(C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@@H](OCc2ccncc2)C[C@H]1C(=O)NC(C)(C)C
InChIKey: CMBBYMMNBCVVGO-VEAZSMFDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 630.83, ALogP 4.52, HBA 7, HBD 3, PSA 113.02, QED 0.25
Compound (SMILES): Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@@H](OCc2ccncc2)C[C@H]1C(=O)NC(C)(C)C
InChIKey: YNTKPAFJCHPPOK-OKDNLZPVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 616.8, ALogP 4.13, HBA 7, HBD 3, PSA 113.02, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@H](OCc2ccncc2)CCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: WAHBCPQDHASNLU-QNRWOPMTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 588.75, ALogP 4.24, HBA 7, HBD 3, PSA 113.02, QED 0.29
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: VRJJALQQBINJCH-IBGZPJMESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity against cloned human beta-3 adrenergic receptor
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 408.52, ALogP 2.12, HBA 6, HBD 4, PSA 107.89, QED 0.4
Compound (SMILES): O=C(O)Cn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3ccc(CNC(=O)NCc4ccccc4)c3)cc21
InChIKey: RSWNHIRFWDYIOD-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Ability to displace [3H]glycine from NMDA receptor
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 515.45, ALogP 2.58, HBA 6, HBD 4, PSA 138.22, QED 0.28
Compound (SMILES): Cc1cccc(C)c1CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@@H](OCc2ccncc2)C[C@H]1C(=O)NC(C)(C)C
InChIKey: SNOCIZXDQHKVNO-SBLQOOQRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1.
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 614.83, ALogP 4.68, HBA 6, HBD 3, PSA 103.79, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@H](OCc2ccncc2)CCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CCc1ccccc1
InChIKey: VFWJLYLCPJFUKE-OKDNLZPVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 586.78, ALogP 4.07, HBA 6, HBD 3, PSA 103.79, QED 0.28
Compound (SMILES): O=C(CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O)C1CO1
InChIKey: GXVXXETYXSPSOA-FTVDGDNDSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Concentration required for inhibition of histone deacetylase HD2 in vitro.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 602.73, ALogP 2.24, HBA 6, HBD 3, PSA 137.21, QED 0.27
Compound (SMILES): Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1
InChIKey: XJEJTIOABZVCNJ-WUFINQPMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1.
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 553.73, ALogP 3.7, HBA 6, HBD 3, PSA 121.96, QED 0.28
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@H](OCc2ccncc2)CCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)COc1ccccc1
InChIKey: SMQRMVSFQHFPRT-QNRWOPMTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 588.75, ALogP 3.51, HBA 7, HBD 3, PSA 113.02, QED 0.28
Compound (SMILES): O=C(OC1CN2CCC1CC2)C(O)(c1ccccc1)c1ccccc1
InChIKey: HGMITUYOCPPQLE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor DM1 (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P16395
Assay: Displacement of [3H]QNB from Drosophila melanogaster mAChR by scintillation counting
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 337.42, ALogP 2.56, HBA 4, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): Cc1cc(S[C@@H]2CCN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)COc3c(C)cccc3C)[C@H](C(=O)NC(C)(C)C)C2)nc(C)n1
InChIKey: FDYJWNQORWMJFP-QNRWOPMTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 647.89, ALogP 4.72, HBA 8, HBD 3, PSA 116.68, QED 0.24
Compound (SMILES): Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@@H](Sc2ccncc2)C[C@H]1C(=O)NC(C)(C)C
InChIKey: WVPSCZBMYQIZMS-QNRWOPMTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1.
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 618.84, ALogP 4.71, HBA 7, HBD 3, PSA 103.79, QED 0.27
Compound (SMILES): Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@@H](SCc2cccnc2)C[C@H]1C(=O)NC(C)(C)C
InChIKey: HQARCNFWJWVJSV-OKDNLZPVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1.
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 632.87, ALogP 4.85, HBA 7, HBD 3, PSA 103.79, QED 0.25
Compound (SMILES): COc1ccc(CC[C@H](C)NC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: FVXAAPNMRWHMJD-YJBOKZPZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity against cloned human beta-3 adrenergic receptor
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 345.44, ALogP 2.75, HBA 5, HBD 3, PSA 70.95, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1
InChIKey: ISFISVRENUICCC-NRFANRHFSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity against cloned human beta-3 adrenergic receptor
Measurement: EC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 472.56, ALogP 2.77, HBA 7, HBD 4, PSA 117.12, QED 0.3
Compound (SMILES): O=C(O)Cn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3ccc(CNC(=O)Nc4ccccc4)c3)cc21
InChIKey: WBDQJMDMOVDHIN-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Ability to displace [3H]glycine from NMDA receptor
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 501.42, ALogP 2.91, HBA 6, HBD 4, PSA 138.22, QED 0.3
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(/C=C/c3ccc(C(=O)O)cc3)ccc21
InChIKey: KXJOGQVGIGUXDY-AATRIKPKSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Transcriptional activation for RAR alpha receptor
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 334.46, ALogP 5.9, HBA 1, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@H](OCc2ccncc2)CCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCOC1
InChIKey: NUYOEBHSJRCFOD-URYJJRPLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 568.72, ALogP 2.83, HBA 8, HBD 3, PSA 122.25, QED 0.38
Compound (SMILES): Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@@H](OCc2ccncc2)C[C@H]1C(=O)NC(C)(C)C
InChIKey: NKGCIFOXPWDDMH-BTURHGITSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 588.75, ALogP 3.76, HBA 7, HBD 4, PSA 124.02, QED 0.27
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1)c1ccc(Br)cc1
InChIKey: VMAXOLZYDATUED-NRFANRHFSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity against cloned human beta-3 adrenergic receptor
Measurement: EC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 521.43, ALogP 3.53, HBA 6, HBD 4, PSA 107.89, QED 0.29
Compound (SMILES): CCOC(=O)c1cc(-c2cc(O)c(Sc3ccccc3C(C)C)c(=O)o2)ccc1O
InChIKey: XFAVRKXROVSQIP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against purified HIV-1 protease (BH10) at a pH of 4.7 and a final enzyme concentration of 0.45-1.1 nM
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 426.49, ALogP 5.17, HBA 7, HBD 2, PSA 96.97, QED 0.52
Compound (SMILES): CC(C)c1ccccc1Sc1c(O)cc(-c2cccc(C(=O)O)c2)oc1=O
InChIKey: IXAMQLRUTWOTON-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against purified HIV-1 protease (BH10) at a pH of 4.7 and a final enzyme concentration of 0.45-1.1 nM
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 382.44, ALogP 4.99, HBA 5, HBD 2, PSA 87.74, QED 0.65
Compound (SMILES): O=C(O)Cn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3ccc(CNC(=O)Nc4ccc([N+](=O)[O-])cc4)c3)cc21
InChIKey: ONWXFZVXNOZZFR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity towards cloned human GluR5 subunit stably expressed in cultured HEK293 cells using [3]H-kainate as radioligand
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 546.42, ALogP 2.81, HBA 8, HBD 4, PSA 181.36, QED 0.16
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@H](OCc2ccncc2)CCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccccc1
InChIKey: YEPGBKOTJWSVML-WJKUSJKMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 584.76, ALogP 4.15, HBA 6, HBD 3, PSA 103.79, QED 0.28
Compound (SMILES): Cc1ccccc1COC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@@H](OCc2ccncc2)C[C@H]1C(=O)NC(C)(C)C
InChIKey: CFKNTKGMEUMOTC-OKDNLZPVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 602.78, ALogP 4.55, HBA 7, HBD 3, PSA 113.02, QED 0.28
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1
InChIKey: IELHNLYIXCIEEO-QFIPXVFZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity against cloned human beta-3 adrenergic receptor
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 456.56, ALogP 3.07, HBA 6, HBD 4, PSA 107.89, QED 0.33
Compound (SMILES): Oc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: QCKDOONRRZRSPO-INIZCTEOSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity against cloned human beta-3 adrenergic receptor
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 303.36, ALogP 1.67, HBA 5, HBD 4, PSA 81.95, QED 0.56
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1)c1ccc(I)cc1
InChIKey: ZNTDIRUBXSTBGJ-NRFANRHFSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Evaluated for its agonist activity against human Beta-3 adrenergic receptor
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 568.43, ALogP 3.37, HBA 6, HBD 4, PSA 107.89, QED 0.21
Compound (SMILES): Cc1ccccc1CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@@H](OCc2ccncc2)C[C@H]1C(=O)NC(C)(C)C
InChIKey: NHVDOABLJWTEDN-JDIHBLRXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 600.8, ALogP 4.38, HBA 6, HBD 3, PSA 103.79, QED 0.27
Compound (SMILES): O=C(O)c1ccc(/N=N/c2ccccc2)cc1
InChIKey: CSPTZWQFHBVOLO-CCEZHUSRSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at TRPA1 expressed in CHO cells assessed as activation of channel current in presence of 330 - 380 nm UV irradiation by whole-cell patch clamp electrophysiology
Measurement: EC50 = 24790 nM (pChEMBL 4.610000133514404)
Descriptors: MW 226.24, ALogP 3.8, HBA 3, HBD 1, PSA 62.02, QED 0.81
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1)c1ccc(Cl)cc1
InChIKey: KAALXKXXWZCFLC-NRFANRHFSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity against cloned human beta-3 adrenergic receptor
Measurement: EC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 476.98, ALogP 3.42, HBA 6, HBD 4, PSA 107.89, QED 0.32
Compound (SMILES): O=C(O)Cn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3ccc(CNC(=O)Nc4ccc(C(F)(F)F)cc4)c3)cc21
InChIKey: PIWNUFICDRESOQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Ability to displace [3H]glycine from NMDA receptor
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 569.42, ALogP 3.92, HBA 6, HBD 4, PSA 138.22, QED 0.21
Compound (SMILES): Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChIKey: SXPLGDIBIBYDHC-PBIKNJLJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1.
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 563.78, ALogP 4.57, HBA 5, HBD 3, PSA 90.9, QED 0.39
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1)C1CCCCC1
InChIKey: DKBGRCOZDURJQJ-NRFANRHFSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity against cloned human beta-3 adrenergic receptor
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 448.59, ALogP 3.04, HBA 6, HBD 4, PSA 107.89, QED 0.39
Compound (SMILES): CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12
InChIKey: STECJAGHUSJQJN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 303.36, ALogP 0.92, HBA 5, HBD 1, PSA 62.3, QED 0.66
Compound (SMILES): Cc1ccccc1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@@H](OCc2ccncc2)C[C@H]1C(=O)NC(C)(C)C
InChIKey: BHYLXIUVVRJDMP-QNRWOPMTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 602.78, ALogP 3.82, HBA 7, HBD 3, PSA 113.02, QED 0.27
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@H](OCc2ccncc2)CCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CSc1ccccc1
InChIKey: PGASSTKSMMTYHX-CFNXAKABSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1.
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 604.82, ALogP 4.23, HBA 7, HBD 3, PSA 103.79, QED 0.25
Compound (SMILES): CN(C)Cc1ccc(CSCc2ccc(-c3ccc(CSCc4ccc(CN(C)C)o4)cc3)cc2)o1
InChIKey: RVVWDYHZWLAHCI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase-I
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 520.76, ALogP 7.53, HBA 6, HBD 0, PSA 32.76, QED 0.18
Compound (SMILES): CCCCCCCCCCCc1cc(O)cc(O)n1
InChIKey: ZPTDBEYPRPDMEM-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HTLA cells assessed as beta-arrestin recruitment incubated for 1 day by PRESTO-Tango assay
Measurement: EC50 = 0.4266 nM (pChEMBL 9.369999885559082)
Descriptors: MW 265.4, ALogP 4.57, HBA 3, HBD 2, PSA 53.35, QED 0.61
Compound (SMILES): CN(C)Cc1ccc(CSCCNc2cc(NCCSCc3ccc(CN(C)C)o3)c([N+](=O)[O-])cc2[N+](=O)[O-])o1
InChIKey: OVYGDFDMZNYEGZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: The compound was evaluated for the inhibition of human Acetylcholinesterase
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 592.74, ALogP 5.5, HBA 12, HBD 2, PSA 143.1, QED 0.11
Compound (SMILES): Cn1cc(C(=O)c2ccccc2)cc1CCC(=O)NO
InChIKey: HVWJGMCMKAILER-UHFFFAOYSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Experimental anti-HDAC (anti-histone deacetylase) activity of the compound
Measurement: Ki = 4.365 nM (pChEMBL 8.359999656677246)
Descriptors: MW 272.3, ALogP 1.69, HBA 4, HBD 2, PSA 71.33, QED 0.49
Compound (SMILES): Cn1c(CC(=O)NO)ccc1C(=O)c1ccccc1
InChIKey: RIHOQSBOUWQCDO-UHFFFAOYSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Concentration required for inhibition of histone deacetylase HD2 in vitro.
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 258.28, ALogP 1.3, HBA 4, HBD 2, PSA 71.33, QED 0.49
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2F)c2ccccc21
InChIKey: YVTVBCWQHDDTGB-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 268.29, ALogP 2.64, HBA 2, HBD 0, PSA 32.67, QED 0.78
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)c1c(O)cc(C)oc1=O
InChIKey: GNJOOPJLVRSFOR-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity was evaluated against human leukocyte elastase
Measurement: IC50 = 35800 nM (pChEMBL 4.449999809265137)
Descriptors: MW 364.53, ALogP 6.32, HBA 4, HBD 1, PSA 67.51, QED 0.29
Compound (SMILES): Nc1ccc([C@H](NS(=O)(=O)c2cnccc2N[C@H](CO)Cc2ccccc2)C(=O)N2CCC(CCF)CC2)cc1
InChIKey: PYACADUHDHRESY-LSYYVWMOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 569.7, ALogP 3.3, HBA 7, HBD 4, PSA 137.65, QED 0.25
Compound (SMILES): O=C([C@@H](NS(=O)(=O)c1cnccc1N[C@H](CO)Cc1ccccc1)c1ccncc1)N1CCC(CCF)CC1
InChIKey: HVEWIOIUIVIDHA-IGKIAQTJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin
Measurement: Ki = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 555.68, ALogP 3.11, HBA 7, HBD 3, PSA 124.52, QED 0.31
Compound (SMILES): CCNc1ccc([C@H](NS(=O)(=O)c2cnccc2N[C@H](CO)Cc2ccccc2)C(=O)N2CCC(CCF)CC2)cc1
InChIKey: NARAZZSRADOLSU-FIBWVYCGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin
Measurement: Ki = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 597.76, ALogP 4.15, HBA 7, HBD 4, PSA 123.66, QED 0.22
Compound (SMILES): CNc1ccc([C@H](NS(=O)(=O)c2cnccc2N[C@H](CO)Cc2ccccc2)C(=O)N2CCC(CCF)CC2)cc1
InChIKey: KRSBRUPKOKPQSB-WNJJXGMVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 583.73, ALogP 3.76, HBA 7, HBD 4, PSA 123.66, QED 0.24
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1)c1ccc2ccccc2c1
InChIKey: HDZVSJZZDJPNAH-VWLOTQADSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity against cloned human beta-3 adrenergic receptor
Measurement: EC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 492.6, ALogP 3.92, HBA 6, HBD 4, PSA 107.89, QED 0.24
Compound (SMILES): O=C([C@@H](NS(=O)(=O)c1cnccc1N[C@H](CO)Cc1ccccc1)c1ccccn1)N1CCC(CCF)CC1
InChIKey: IAGAHCDOJFPPDY-HOFKKMOUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 555.68, ALogP 3.11, HBA 7, HBD 3, PSA 124.52, QED 0.31
Compound (SMILES): COc1ccc([C@H](NS(=O)(=O)c2cnccc2N[C@H](CO)Cc2ccccc2)C(=O)N2CCC(CCF)CC2)cc1
InChIKey: IYCWBOGOBBQXNV-SVEHJYQDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 584.71, ALogP 3.72, HBA 7, HBD 3, PSA 120.86, QED 0.28
Compound (SMILES): Nc1cc([C@H](NS(=O)(=O)c2cnccc2N[C@H](CO)Cc2ccccc2)C(=O)N2CCC(CCF)CC2)ccc1O
InChIKey: HRHRKYASCRBKQN-FIPFOOKPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 585.7, ALogP 3, HBA 8, HBD 5, PSA 157.88, QED 0.16
Compound (SMILES): O=C([C@@H](NS(=O)(=O)c1cnccc1N[C@H](CO)Cc1ccccc1)c1ccc2c(c1)OCO2)N1CCC(CCF)CC1
InChIKey: LXFFDVVDVWUJRT-OUTSHDOLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 598.7, ALogP 3.44, HBA 8, HBD 3, PSA 130.09, QED 0.29
Compound (SMILES): Cn1cc(C(=O)c2ccc3ccccc3c2)cc1/C=C/C(=O)NO
InChIKey: LPNBODJGOBHLOI-CMDGGOBGSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Concentration required for inhibition of histone deacetylase HD2 in vitro.
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 320.35, ALogP 2.93, HBA 4, HBD 2, PSA 71.33, QED 0.34
Compound (SMILES): Cc1onc(C(=O)O)c1CC(N)C(=O)O
InChIKey: JDNMYUBSFDGCSX-UHFFFAOYSA-N
Target: Glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19492
Assay: Agonist activity at rat recombinant GluA3 receptor expressed in Xenopus oocytes
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 214.18, ALogP -0.36, HBA 5, HBD 3, PSA 126.65, QED 0.62
Compound (SMILES): O=S(=O)(CCc1ccccc1)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: WYQUFJJNTIGKQS-DEOSSOPVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity against cloned human beta-3 adrenergic receptor
Measurement: EC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 470.59, ALogP 2.95, HBA 6, HBD 4, PSA 107.89, QED 0.29
Compound (SMILES): CN(C)Cc1ccc(CSCCCCCCCCCSCc2ccc(CN(C)C)o2)o1
InChIKey: MYTVLVZQXNODTK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: The compound was evaluated for the inhibition of human Acetylcholinesterase
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 466.76, ALogP 6.89, HBA 6, HBD 0, PSA 32.76, QED 0.22
Compound (SMILES): O=S(=O)(Cc1ccccc1)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: CXCLGAYJHZTVLS-QHCPKHFHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity against cloned human beta-3 adrenergic receptor
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 456.56, ALogP 2.91, HBA 6, HBD 4, PSA 107.89, QED 0.31
Compound (SMILES): CN(C)Cc1ccc(CSCCCCCCCCCCSCc2ccc(CN(C)C)o2)o1
InChIKey: SXUSJKARTRGOFL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: The compound was evaluated for the inhibition of human Acetylcholinesterase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 480.78, ALogP 7.28, HBA 6, HBD 0, PSA 32.76, QED 0.2
Compound (SMILES): CC(/C=C/C(=O)NO)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1
InChIKey: RTKIYFITIVXBLE-QEQCGCAPSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human full length C-terminal His-tagged HDAC8 expressed in baculovirus infected Sf9 cells using fluorogenic HDAC class2a as substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 302.37, ALogP 2.58, HBA 4, HBD 2, PSA 69.64, QED 0.28
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1)c1ccccc1
InChIKey: KOKQDIGRUUTJDV-NRFANRHFSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity against cloned human beta-3 adrenergic receptor
Measurement: EC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 442.54, ALogP 2.77, HBA 6, HBD 4, PSA 107.89, QED 0.34
Compound (SMILES): CS(=O)(=O)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: KBGPQSGWIQJEJK-KRWDZBQOSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity against cloned human beta-3 adrenergic receptor
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 380.47, ALogP 1.34, HBA 6, HBD 4, PSA 107.89, QED 0.46
Compound (SMILES): CN(C)Cc1ccc(CSCc2ccc(CSCc3ccc(CN(C)C)o3)cc2)o1
InChIKey: BKKRKDDJCRFGHJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase-I
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 444.67, ALogP 5.86, HBA 6, HBD 0, PSA 32.76, QED 0.35
Compound (SMILES): CN(C)Cc1ccc(CSCc2cccc(CSCc3ccc(CN(C)C)o3)c2)o1
InChIKey: BTXJVBGYXBCASF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase-I
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 444.67, ALogP 5.86, HBA 6, HBD 0, PSA 32.76, QED 0.35
Compound (SMILES): NCc1ccc(F)cc1
InChIKey: IIFVWLUQBAIPMJ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 125.15, ALogP 1.28, HBA 1, HBD 1, PSA 26.02, QED 0.6
Compound (SMILES): Cn1cc(C(=O)C2CC2c2ccccc2)cc1/C=C/C(=O)NO
InChIKey: RLJXQVYXDDGCDN-BQYQJAHWSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Concentration required for inhibition of histone deacetylase HD2 in vitro.
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 310.35, ALogP 2.53, HBA 4, HBD 2, PSA 71.33, QED 0.39
Compound (SMILES): Cn1cc(C(=O)c2cccc3ccccc23)cc1/C=C/C(=O)NO
InChIKey: SATKHECYBIEDEL-MDZDMXLPSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Concentration required for inhibition of histone deacetylase HD2 in vitro.
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 320.35, ALogP 2.93, HBA 4, HBD 2, PSA 71.33, QED 0.34
Compound (SMILES): Oc1ncc(Cc2ccccc2)c(O)n1
InChIKey: RPZOVLGFKOOIRP-UHFFFAOYSA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P52624
Assay: Inhibition of uridine phosphorylase (UrdPase) from murine liver.
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 202.21, ALogP 1.48, HBA 4, HBD 2, PSA 66.24, QED 0.77
Compound (SMILES): O=C([C@@H](NS(=O)(=O)c1cnccc1N[C@H](CO)Cc1ccccc1)c1cccnc1)N1CCC(CCF)CC1
InChIKey: IWGZNXJOJJHGQP-IGKIAQTJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin
Measurement: Ki = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 555.68, ALogP 3.11, HBA 7, HBD 3, PSA 124.52, QED 0.31
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1)c1ccc(Cl)c(Cl)c1
InChIKey: HLCLMDDEANIVDC-IBGZPJMESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity against cloned human beta-3 adrenergic receptor
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 511.43, ALogP 4.07, HBA 6, HBD 4, PSA 107.89, QED 0.29
Compound (SMILES): O=C([C@@H](NS(=O)(=O)c1cnccc1N[C@H](CO)Cc1ccccc1)c1cscn1)N1CCC(CCF)CC1
InChIKey: QETNVWCEGLMMRQ-OFVILXPXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 561.71, ALogP 3.17, HBA 8, HBD 3, PSA 124.52, QED 0.31
Compound (SMILES): O=C([C@@H](NS(=O)(=O)c1cnccc1N[C@H](CO)Cc1ccccc1)c1ccc(O)c(O)c1)N1CCC(CCF)CC1
InChIKey: QHBLSLXEBBCVQB-FIPFOOKPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 586.69, ALogP 3.13, HBA 8, HBD 5, PSA 152.09, QED 0.2
Compound (SMILES): O=C([C@@H](NS(=O)(=O)c1cnccc1N[C@H](CO)Cc1ccccc1)c1ccc(O)cc1)N1CCC(CCF)CC1
InChIKey: CTPDUUGHVJVZPO-CUBQBAPOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 570.69, ALogP 3.42, HBA 7, HBD 4, PSA 131.86, QED 0.26
Compound (SMILES): O=C(Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1)c1ccccc1
InChIKey: JJVGJJTZRCYZIV-QFIPXVFZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity against cloned human beta-3 adrenergic receptor
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 406.48, ALogP 3.22, HBA 5, HBD 4, PSA 90.82, QED 0.39
Compound (SMILES): CN(C)Cc1ccc(CSCc2ccccc2CSCc2ccc(CN(C)C)o2)o1
InChIKey: NSDLLBNDBVHZTN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase-I
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 444.67, ALogP 5.86, HBA 6, HBD 0, PSA 32.76, QED 0.35
Compound (SMILES): CN(C)Cc1ccc(CSCCCCCCSCc2ccc(CN(C)C)o2)o1
InChIKey: ZRDXAEKCZXNZEQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase-I
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 424.68, ALogP 5.72, HBA 6, HBD 0, PSA 32.76, QED 0.34
Compound (SMILES): Cn1cc(C(=O)C2(c3ccccc3)CC2)cc1/C=C/C(=O)NO
InChIKey: CMPQYJJZBCZENU-BQYQJAHWSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Concentration required for inhibition of histone deacetylase HD2 in vitro.
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 310.35, ALogP 2.46, HBA 4, HBD 2, PSA 71.33, QED 0.39
Compound (SMILES): CN(C)Cc1ccc(CSCCCCCCCCSCc2ccc(CN(C)C)o2)o1
InChIKey: CINOACUWPXQJTR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: The compound was evaluated for the inhibition of human Acetylcholinesterase
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 452.73, ALogP 6.5, HBA 6, HBD 0, PSA 32.76, QED 0.25
Compound (SMILES): CC(=O)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: GCIMHFJQKQXNFG-SFHVURJKSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity against cloned human beta-3 adrenergic receptor
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 344.41, ALogP 1.92, HBA 5, HBD 4, PSA 90.82, QED 0.52
Compound (SMILES): O=C(O)Cn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3ccc(CNC(=O)c4ccccc4)c3)cc21
InChIKey: MKDNTSIRYSOGBX-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Ability to displace [3H]glycine from NMDA receptor
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 486.41, ALogP 2.51, HBA 6, HBD 3, PSA 126.19, QED 0.36
Compound (SMILES): CN(C)Cc1ccc(CSCCNC(=NC#N)NCCSCc2ccc(CN(C)C)o2)o1
InChIKey: LPWXASFIPNYFQP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase-I
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 478.69, ALogP 3.18, HBA 8, HBD 2, PSA 92.97, QED 0.18