lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)c(Cl)c1Cl
InChIKey: GMFZVVNOWSRWGU-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 695.51, ALogP -2.53, HBA 12, HBD 7, PSA 308.34, QED 0.08
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)c(I)c1
InChIKey: LYRVWUJVQWBERF-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of cloned isozyme, human carbonic anhydrase IV
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 673.44, ALogP -1.88, HBA 10, HBD 6, PSA 248.18, QED 0.09
Compound (SMILES): CC(C)(C)NC[C@H](O)COc1cccc2[nH]c(O)nc12
InChIKey: UMQUQWCJKFOUGV-VIFPVBQESA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 279.34, ALogP 1.4, HBA 5, HBD 4, PSA 90.4, QED 0.66
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@H]2O
InChIKey: VOXZDWNPVJITMN-SFFUCWETSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Activation of estrogen response element in HeLa cells stably transfected with human Estrogen receptor beta.
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNC2CCN(c3ccc(C(=O)NCC(=O)O)cc3)CC2)ccc1O
InChIKey: LSFBOYIJGPJWMG-NRFANRHFSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Inhibition of I-iodocyanopindolol binding to human beta 1 adrenergic receptors
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 506.58, ALogP 0.87, HBA 8, HBD 6, PSA 168.3, QED 0.26
Compound (SMILES): CCCCCCCCCCCCCCCC[n+]1ccccc1.[Cl-]
InChIKey: YMKDRGPMQRFJGP-UHFFFAOYSA-M
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 304.54, ALogP 6.46, HBA 0, HBD 0, PSA 3.88, QED 0.26
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1cccc(Cl)c1)Oc1ccc(F)cc1-3
InChIKey: OHLMRBMVXRKABN-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration for half-maximal activation of human progesterone receptor expressed in CV-1 cells
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 405.9, ALogP 7.24, HBA 2, HBD 1, PSA 21.26, QED 0.46
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)s1
InChIKey: ONKCOSCHJAFALI-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 626.63, ALogP -4.13, HBA 14, HBD 7, PSA 303.06, QED 0.06
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O
InChIKey: BUPGPOBWZWXNCY-KNTRCKAVSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 569.58, ALogP -4.2, HBA 13, HBD 5, PSA 266.33, QED 0.12
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)s1
InChIKey: ZZJKKUWYWYKHBB-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 555.55, ALogP -3.63, HBA 13, HBD 6, PSA 273.96, QED 0.1
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)Nc2c(S(N)(=O)=O)cc(S(N)(=O)=O)c(Cl)c2Cl)CC(=O)O)CC(=O)O)c(Cl)c1Cl
InChIKey: OOLIXLGXVWZENE-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of cloned isozyme, human carbonic anhydrase IV
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 997.68, ALogP -2.37, HBA 16, HBD 9, PSA 420.46, QED 0.06
Compound (SMILES): CCCN1CCC(COc2nc3ccccc3c3c2CCCN3)CC1
InChIKey: UTMXFLLOSBJGIE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Ability to displace [3H]5-HT from 5-hydroxytryptamine 2B receptor
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 339.48, ALogP 4.09, HBA 4, HBD 1, PSA 37.39, QED 0.89
Compound (SMILES): N=C(N)c1ccc(/N=N/Nc2ccc(C(=N)N)cc2)cc1
InChIKey: XNYZHCFCZNMTFY-UHFFFAOYSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of furin (unknown origin) using Pyr-RTKR-MCA as substrate incubated for 30 mins and measured by FRET assay
Measurement: Ki = 5420 nM (pChEMBL 5.269999980926514)
Descriptors: MW 281.32, ALogP 2.37, HBA 4, HBD 5, PSA 136.49, QED 0.25
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)Nc2ccc(S(N)(=O)=O)cc2Br)CC(=O)O)CC(=O)O)c(Br)c1
InChIKey: UHLGJGLIMGHELQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 859.53, ALogP -0.76, HBA 12, HBD 7, PSA 300.14, QED 0.09
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)Nc2ccc(S(N)(=O)=O)cc2Cl)CC(=O)O)CC(=O)O)c(Cl)c1
InChIKey: FDQVIZWYDGHVRY-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 770.63, ALogP -0.97, HBA 12, HBD 7, PSA 300.14, QED 0.09
Compound (SMILES): CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1
InChIKey: LSLYOANBFKQKPT-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to beta-2 adrenergic receptor (unknown origin) at 1 to 10000 nM
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 303.36, ALogP 2.06, HBA 5, HBD 5, PSA 92.95, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)Nc2ccc(S(N)(=O)=O)cc2F)CC(=O)O)CC(=O)O)c(F)c1
InChIKey: GYKVWKUDZTYCIL-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 737.72, ALogP -2, HBA 12, HBD 7, PSA 300.14, QED 0.08
Compound (SMILES): O=P(O)(O)C(O)(Cc1ccc(Cl)c(Cl)c1)P(=O)(O)O
InChIKey: PLCHIKRJFFNZDC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase E92Q mutant expressed in Escherichia coli using [32P]-labeled U5B/U5A DNA as substrate assessed as inhibition of 3'-processing reaction after 2 hrs by PAGE analysis in presence of Mg2+
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 351.01, ALogP 1.54, HBA 3, HBD 5, PSA 135.29, QED 0.52
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(I)cc1
InChIKey: BUZAJRPLUGXRAB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibition of [3H]CP-55940 binding to cannabinoid receptor 1 in rat brain membranes.
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 555.25, ALogP 5.89, HBA 4, HBD 1, PSA 50.16, QED 0.41
Compound (SMILES): CCCCN(C(=O)CC(=O)O)c1ccc(N2CCC(NC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)CC2)cc1
InChIKey: LQEINRGWYJSJRV-VWLOTQADSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Inhibition of I-iodocyanopindolol binding to human beta 1 adrenergic receptors
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 562.69, ALogP 2.66, HBA 8, HBD 5, PSA 159.51, QED 0.18
Compound (SMILES): CNC(=O)[C@@H]1CCCNCCCCO[C@H](C(=O)NO)[C@@H](CCCc2ccccc2)C(=O)N1
InChIKey: UEXHODHUQXSZDN-AABGKKOBSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 448.56, ALogP 0.91, HBA 6, HBD 5, PSA 128.79, QED 0.33
Compound (SMILES): Nc1ccc2nc(S(N)(=O)=O)sc2c1
InChIKey: OFSGGVHHSMAUEI-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine lung microsomes carbonic anhydrase isozyme IV (bCA IV).
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 229.29, ALogP 0.53, HBA 5, HBD 2, PSA 99.07, QED 0.7
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)CN(CCN(CC(=O)O)CC(=O)Nc2cccc(S(N)(=O)=O)c2)CC(=O)O)c1
InChIKey: OWTZPWVJINYGAZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by CO2 hydration stopped flow assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 600.63, ALogP -1.67, HBA 10, HBD 6, PSA 259.6, QED 0.13
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)Nc2cccc(S(N)(=O)=O)c2)CC(=O)O)CC(=O)O)c1
InChIKey: WUXVVCVUHCWYDL-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 701.74, ALogP -2.28, HBA 12, HBD 7, PSA 300.14, QED 0.08
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)Oc3ccc4nc(S(N)(=O)=O)sc4c3)CC(=O)O)CC(=O)O)cc2s1
InChIKey: BWFWKLRLHQZLAB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 817.86, ALogP -1.13, HBA 18, HBD 5, PSA 320.32, QED 0.05
Compound (SMILES): O=[N+]([O-])c1ccc(CN2CCC(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: DRORTRSPMCSAOG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at the rat serotonin transporter.
Measurement: Ki = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 466.53, ALogP 6.28, HBA 4, HBD 0, PSA 55.61, QED 0.28
Compound (SMILES): Cc1c(C(=O)NCCO)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
InChIKey: BKACBKGNKYLDDO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor (unknown origin)
Measurement: Ki = 1119.44 nM (pChEMBL 5.949999809265137)
Descriptors: MW 469.17, ALogP 4.64, HBA 4, HBD 2, PSA 67.15, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccccc1NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)Nc1ccccc1S(N)(=O)=O)CC(=O)O)CC(=O)O
InChIKey: CBYCNLHEUYGUFO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 701.74, ALogP -2.28, HBA 12, HBD 7, PSA 300.14, QED 0.08
Compound (SMILES): NS(=O)(=O)c1ccc(CCOC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)OCCc2ccc(S(N)(=O)=O)cc2)CC(=O)O)CC(=O)O)cc1
InChIKey: DWMKRKRXPAXKQB-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 759.81, ALogP -1.99, HBA 14, HBD 5, PSA 294.54, QED 0.07
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)O)O2
InChIKey: GLEVLJDDWXEYCO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 250.29, ALogP 2.49, HBA 3, HBD 2, PSA 66.76, QED 0.8
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)Nc2nnc(S(N)(=O)=O)s2)CC(=O)O)CC(=O)O)s1
InChIKey: ABKUNMXQTDTBPW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by CO2 hydration stopped flow assay
Measurement: Ki = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 717.75, ALogP -4.58, HBA 18, HBD 7, PSA 351.7, QED 0.06
Compound (SMILES): NS(=O)(=O)c1ccc(COC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)OCc2ccc(S(N)(=O)=O)cc2)CC(=O)O)CC(=O)O)cc1
InChIKey: OCBZPIHVMSMCBT-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 731.76, ALogP -2.07, HBA 14, HBD 5, PSA 294.54, QED 0.08
Compound (SMILES): NS(=O)(=O)c1ccccc1NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O
InChIKey: XLUJNNWFCWZEFT-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 547.54, ALogP -2.48, HBA 10, HBD 6, PSA 248.18, QED 0.11
Compound (SMILES): CCCCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIKey: JDBOTXIRNSWBCG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity at cannabinoid receptor 2 in a competition assay with [3H]CP-55940 as radioligand
Measurement: Ki = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 450.8, ALogP 6.73, HBA 3, HBD 1, PSA 46.92, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(COC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)cc1
InChIKey: WIYSUXBFHUQGRS-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of cloned isozyme, human carbonic anhydrase IV
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 562.55, ALogP -2.38, HBA 11, HBD 5, PSA 245.38, QED 0.11
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN(CCN(CC(=O)O)CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC(=O)O)cc1
InChIKey: NIYUBSMBQZFXKI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by CO2 hydration stopped flow assay
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 656.74, ALogP -2.23, HBA 10, HBD 6, PSA 259.6, QED 0.09
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CN(CCN(CC(=O)O)CC(=O)NCc2ccc(S(N)(=O)=O)cc2)CC(=O)O)cc1
InChIKey: GMDCWQKESXVLDQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by CO2 hydration stopped flow assay
Measurement: Ki = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 628.69, ALogP -2.31, HBA 10, HBD 6, PSA 259.6, QED 0.11
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OCCOC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)cc2s1
InChIKey: LRADDEITIGOBAG-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 649.66, ALogP -1.89, HBA 14, HBD 5, PSA 267.5, QED 0.07
Compound (SMILES): O=C([O-])c1cc2cc(Cc3cccnc3)ccc2o1.[Na+]
InChIKey: XBTIPIZROJAKOJ-UHFFFAOYSA-M
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 253.26, ALogP 3.12, HBA 3, HBD 1, PSA 63.33, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)c(Br)c1
InChIKey: XWWOZWMZWMFCLV-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 626.44, ALogP -1.72, HBA 10, HBD 6, PSA 248.18, QED 0.11
Compound (SMILES): Clc1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: BMADRCROWSEDCC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity at rat serotonin transporter using [125I]RTI-55 displacement.
Measurement: Ki = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 420, ALogP 6.75, HBA 2, HBD 0, PSA 12.47, QED 0.4
Compound (SMILES): Brc1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: PRQJTMVANYBIPV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at the rat serotonin transporter.
Measurement: Ki = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 464.45, ALogP 6.86, HBA 2, HBD 0, PSA 12.47, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC(=O)O)CC(=O)O)cc1
InChIKey: KPZSOSRRNOIKIF-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 701.74, ALogP -2.28, HBA 12, HBD 7, PSA 300.14, QED 0.08
Compound (SMILES): C[C@@H]1C(=O)C(C)(C)Nc2ccc3c(c21)[C@H](c1ccc(Cl)cc1)Oc1ccccc1-3
InChIKey: FOPLNUAISVOILB-PSLXWICFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity against baculovirus expressed human glucocorticoid receptor (hGR)
Measurement: Ki = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 403.91, ALogP 6.37, HBA 3, HBD 1, PSA 38.33, QED 0.51
Compound (SMILES): C[C@H]1C(=O)C(C)(C)Nc2ccc3c(c21)[C@H](c1ccc(Cl)cc1)Oc1ccccc1-3
InChIKey: FOPLNUAISVOILB-FATZIPQQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity against baculovirus expressed human glucocorticoid receptor (hGR)
Measurement: Ki = 913 nM (pChEMBL 6.039999961853027)
Descriptors: MW 403.91, ALogP 6.37, HBA 3, HBD 1, PSA 38.33, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CC(=O)O)CC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC(=O)O)cc1
InChIKey: RLBWTAMPOFOGFG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by CO2 hydration stopped flow assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 600.63, ALogP -1.67, HBA 10, HBD 6, PSA 259.6, QED 0.13
Compound (SMILES): NS(=O)(=O)c1ccc(CCOC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)cc1
InChIKey: POFVJKOCBGVKKG-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 576.58, ALogP -2.34, HBA 11, HBD 5, PSA 245.38, QED 0.1
Compound (SMILES): Fc1ccc(C(OCCC2CCN(Cc3cccc4ccccc34)CC2)c2ccc(F)cc2)cc1
InChIKey: HXSHKIDYCUOFFU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity at rat serotonin transporter using [125I]RTI-55 displacement.
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 471.59, ALogP 7.53, HBA 2, HBD 0, PSA 12.47, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)cc1
InChIKey: PHFFXGUUXGOEQY-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of cloned isozyme, human carbonic anhydrase IV
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 575.6, ALogP -2.76, HBA 10, HBD 6, PSA 248.18, QED 0.09
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)cc1
InChIKey: LCCYHYMLBZWLLE-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 547.54, ALogP -2.48, HBA 10, HBD 6, PSA 248.18, QED 0.11
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)c1
InChIKey: NIOHYKBDYABMQO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 547.54, ALogP -2.48, HBA 10, HBD 6, PSA 248.18, QED 0.11
Compound (SMILES): C[C@H]1C(=O)C(C)(C)Nc2ccc3c(c21)[C@H](c1ccccc1)Oc1ccccc1-3
InChIKey: QXSLSLICSJPAFZ-CMJOXMDJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity against baculovirus expressed human glucocorticoid receptor (hGR)
Measurement: Ki = 909 nM (pChEMBL 6.039999961853027)
Descriptors: MW 369.46, ALogP 5.71, HBA 3, HBD 1, PSA 38.33, QED 0.6
Compound (SMILES): COc1ccc(C#CCOc2cccc(C(=O)O)c2)cc1Cc1cnc(N)nc1N
InChIKey: QSXKRKHRVCAWRP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition Dihydrohydrofolate reductase(DHFR) of rat liver
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 404.43, ALogP 2.37, HBA 7, HBD 3, PSA 133.58, QED 0.53
Compound (SMILES): COc1ccc(C#CCOc2ccccc2C(=O)O)cc1Cc1cnc(N)nc1N
InChIKey: OFMQCOABEHAXGV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition Dihydrohydrofolate reductase(DHFR) of rat liver
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 404.43, ALogP 2.37, HBA 7, HBD 3, PSA 133.58, QED 0.53
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CN(CCN(CC(=O)O)CC(=O)Nc2nnc(S(N)(=O)=O)s2)CC(=O)O)s1
InChIKey: KTKGBEYRKDMODK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by CO2 hydration stopped flow assay
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 616.64, ALogP -3.97, HBA 16, HBD 6, PSA 311.16, QED 0.1
Compound (SMILES): N=C(N)c1ccc(NC(=O)NCC(=O)NCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: GJJHHZZKVHQJHG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against thrombin
Measurement: Ki = 10100 nM (pChEMBL 5)
Descriptors: MW 394.26, ALogP 2.72, HBA 3, HBD 5, PSA 120.1, QED 0.38
Compound (SMILES): Cn1cc(C(=O)OCC2CCN(CCNS(C)(=O)=O)CC2)c2ccccc21
InChIKey: MOZPSIXKYJUTKI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity was determined against cloned 5-hydroxytryptamine 4C receptor isoform expressed in COS-7 cells
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 393.51, ALogP 1.6, HBA 6, HBD 1, PSA 80.64, QED 0.72
Compound (SMILES): CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O
InChIKey: MLILORUFDVLTSP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required against wild type HIV-1 reverse transcriptase
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 302.37, ALogP 2.24, HBA 4, HBD 1, PSA 64.09, QED 0.89
Compound (SMILES): COC(=O)C(c1ccccc1)C1CCCCN1
InChIKey: DUGOZIWVEXMGBE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN 35,428 from human DAT expressed in HEK293E cells after 1 hr by liquid scintillation counting
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 233.31, ALogP 2.09, HBA 3, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): CC1C(=O)C(C)(C)Nc2ccc3c(c21)/C(=C/c1cccc(F)c1)Oc1ccccc1-3
InChIKey: RUEYZSNXUIKMJQ-HMAPJEAMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity against baculovirus expressed human glucocorticoid receptor (hGR)
Measurement: Ki = 4728 nM (pChEMBL 5.329999923706055)
Descriptors: MW 399.47, ALogP 6.26, HBA 3, HBD 1, PSA 38.33, QED 0.52
Compound (SMILES): Clc1ccc2c(c1)C(c1ccccc1)=NCc1nncn1-2
InChIKey: CDCHDCWJMGXXRH-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.75, ALogP 3.27, HBA 4, HBD 0, PSA 43.07, QED 0.69
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCCCOC(=O)c3ncn4c3CN(C)C(=O)c3cc(C#C)ccc3-4)ncn1-2
InChIKey: JYRRJDFICVOODX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: In vitro binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subunits expressed in L(tk-) cell membranes
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 602.61, ALogP 2.6, HBA 10, HBD 0, PSA 128.86, QED 0.19
Compound (SMILES): CN1C(=O)CC(c2ccccc2)C1=O
InChIKey: WLWFNJKHKGIJNW-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 189.21, ALogP 1.16, HBA 2, HBD 0, PSA 37.38, QED 0.62
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2
InChIKey: WDTNKNNGHGOKBH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity for human GABA-A receptor alpha-1-beta-2-gamma-2 expressed in L(tk-) cell membranes
Measurement: Ki = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 309.33, ALogP 1.62, HBA 5, HBD 0, PSA 64.43, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)c(Cl)c1
InChIKey: ZORQOONYDJHKIO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 581.99, ALogP -1.83, HBA 10, HBD 6, PSA 248.18, QED 0.11
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)c(F)c1
InChIKey: FHNZWFOGLWAHBK-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 565.53, ALogP -2.34, HBA 10, HBD 6, PSA 248.18, QED 0.11
Compound (SMILES): C[C@@H]1C(=O)C(C)(C)Nc2ccc3c(c21)[C@H](c1cccc(C(F)(F)F)c1)Oc1ccccc1-3
InChIKey: FZORYLRILGENBG-PSLXWICFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity against baculovirus expressed human glucocorticoid receptor (hGR)
Measurement: Ki = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 437.46, ALogP 6.73, HBA 3, HBD 1, PSA 38.33, QED 0.46
Compound (SMILES): C[C@H]1C(=O)C(C)(C)Nc2ccc3c(c21)[C@H](c1cccc(C(F)(F)F)c1)Oc1ccccc1-3
InChIKey: FZORYLRILGENBG-FATZIPQQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity against baculovirus expressed human glucocorticoid receptor (hGR)
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 437.46, ALogP 6.73, HBA 3, HBD 1, PSA 38.33, QED 0.46
Compound (SMILES): C[C@@H]1C(=O)C(C)(C)Nc2ccc3c(c21)[C@H](c1cccc(F)c1)Oc1ccccc1-3
InChIKey: FQYNXWLDJCLBQP-PSLXWICFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity against baculovirus expressed human glucocorticoid receptor (hGR)
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 387.45, ALogP 5.85, HBA 3, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): Fc1ccc(C(OCCC2CCN(Cc3ccc4ccccc4c3)CC2)c2ccc(F)cc2)cc1
InChIKey: GGGXMDDQIHPMRC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Compound was tested for the inhibition of serotonin (5-HT) reuptake
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 471.59, ALogP 7.53, HBA 2, HBD 0, PSA 12.47, QED 0.26
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc(C(=O)O)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: JTHIYDNBNYRAEL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of [3H]DPCPX binding in HEK293 membranes expressing human A2B adenosine receptors
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 509.52, ALogP 1.82, HBA 10, HBD 3, PSA 166.13, QED 0.29
Compound (SMILES): CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21.[Br-]
InChIKey: ZMMJGEGLRURXTF-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 314.41, ALogP 4.13, HBA 2, HBD 2, PSA 55.92, QED 0.33
Compound (SMILES): COc1cc(C)c2c(c1C)OC(=O)c1c(C)c(Cl)c(O)c(C=O)c1O2
InChIKey: LVGKNESDSKGROR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against disintegration (reversal of strand transfer)of HIV-1 integrase
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 362.77, ALogP 4.12, HBA 6, HBD 1, PSA 82.06, QED 0.49
Compound (SMILES): COc1ccc(CNc2cnc3nc(N)nc(N)c3c2)c(OC)c1OC
InChIKey: FNHYWMRZQKRFLG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 14099.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 356.39, ALogP 1.83, HBA 9, HBD 3, PSA 130.43, QED 0.61
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1I
InChIKey: XQFRJNBWHJMXHO-RRKCRQDMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.1, ALogP -1.22, HBA 6, HBD 3, PSA 104.55, QED 0.58
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H](C(=O)O)[C@H](C(=O)O)C1
InChIKey: FERIKTBTNCSGJS-KIGHRTHISA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Agonist activity at mGlu6 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as [3H]inositol phosphate accumulation after 30 mins by scintillation and luminescence counting method
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 217.18, ALogP -1.04, HBA 4, HBD 4, PSA 137.92, QED 0.47
Compound (SMILES): c1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1
InChIKey: KJHWRRVSXANANB-ZWKOTPCHSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 249.36, ALogP 3.97, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): COc1ccc(CN(C)c2cnc3nc(N)nc(N)c3c2)c(OC)c1OC
InChIKey: JEVMSWYIFZJASI-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase (in 50 uM dihydrofolic acid)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 370.41, ALogP 1.85, HBA 9, HBD 2, PSA 121.64, QED 0.67
Compound (SMILES): O=c1c(C(c2ccc(/C=C/c3ccccc3)cc2)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12
InChIKey: XVNOXZVEWFRQBY-CCEZHUSRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3'-processing of DNA by HIV-1 integrase
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 514.53, ALogP 6.66, HBA 6, HBD 2, PSA 100.88, QED 0.25
Compound (SMILES): CSc1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1
InChIKey: YVKDUIAAPBKHMJ-RBUKOAKNSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 295.45, ALogP 4.69, HBA 2, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): O=C1C(O)=C(C(C2=C(O)C(=O)c3ccccc3C2=O)c2ccc(Cl)cc2)C(=O)c2ccccc21
InChIKey: VCKXZWWZOWEZJW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 470.86, ALogP 5.21, HBA 6, HBD 2, PSA 108.74, QED 0.54
Compound (SMILES): COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O
InChIKey: SEBFKMXJBCUCAI-HKTJVKLFSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 482.44, ALogP 2.36, HBA 10, HBD 5, PSA 155.14, QED 0.37
Compound (SMILES): NC1(C(=O)O)C[C@@H](C(=O)O)[C@H](C(=O)O)C1
InChIKey: FERIKTBTNCSGJS-QWWZWVQMSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 217.18, ALogP -1.04, HBA 4, HBD 4, PSA 137.92, QED 0.47
Compound (SMILES): CSc1ccc([C@@H]2CN3CCC[C@H]3c3ccccc32)cc1
InChIKey: YVKDUIAAPBKHMJ-OALUTQOASA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine (NE) into rat brain synaptosomes
Measurement: Ki = 2.89 nM (pChEMBL 8.539999961853027)
Descriptors: MW 295.45, ALogP 4.69, HBA 2, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CN(C)c1ccc(N)cc1
InChIKey: BZORFPDSXLZWJF-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 136.2, ALogP 1.33, HBA 2, HBD 1, PSA 29.26, QED 0.59
Compound (SMILES): CC[C@@H](NC(=O)N1C(=O)CC1SCc1ccccn1)c1ccccc1
InChIKey: HOPRIRGXAOEBRS-PYUWXLGESA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against Cathepsin B
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 355.46, ALogP 3.73, HBA 4, HBD 1, PSA 62.3, QED 0.8
Compound (SMILES): O=C1CC(SCc2ccccn2)N1C(=O)N[C@H](CO)c1ccccc1
InChIKey: IRZVPGLYRJGEBO-LDCVWXEPSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against Cathepsin B
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 357.44, ALogP 2.32, HBA 5, HBD 2, PSA 82.53, QED 0.78
Compound (SMILES): O=C1CC(SCc2ccccn2)N1C(=O)NCCOCc1ccccc1
InChIKey: RBBFEHDURWQNNN-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against Cathepsin B
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 371.46, ALogP 2.8, HBA 5, HBD 1, PSA 71.53, QED 0.57
Compound (SMILES): C[C@@H](NC(=O)N1C(=O)CC1SCc1ccc(CC(=O)OC(C)(C)C)cc1)c1ccccc1
InChIKey: AOYCZXQJMYSZSX-PLEWWHCXSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against Cathepsin B
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 454.59, ALogP 4.83, HBA 5, HBD 1, PSA 75.71, QED 0.48
Compound (SMILES): CC(C)C[C@@H](COC1CC(=O)N1C(=O)N[C@H](C)c1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C
InChIKey: YHXLZLPAZVBADQ-FDTPFYMFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against Cathepsin B
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 546.71, ALogP 4.5, HBA 6, HBD 3, PSA 126.07, QED 0.37
Compound (SMILES): CC(C)C[C@@H](CSC1CC(=O)N1C(=O)NCc1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C
InChIKey: UEAVISVLNUMJDB-XLSWHLDHSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against Cathepsin B
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 548.75, ALogP 4.66, HBA 6, HBD 3, PSA 116.84, QED 0.37
Compound (SMILES): CC[C@H](NC(=O)N1C(=O)CC1SC[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)c1ccccc1
InChIKey: OCWXNGWMHIGPKB-GEDHSYEZSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against Cathepsin B
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 574.83, ALogP 5.64, HBA 5, HBD 3, PSA 107.61, QED 0.28
Compound (SMILES): COc1ccc([C@H](Cc2ccncc2)c2ccccc2)cc1OC1CCCC1
InChIKey: UTUUPXBCDMQYRR-HSZRJFAPSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibitory activity against PDE4D
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 373.5, ALogP 5.79, HBA 3, HBD 0, PSA 31.35, QED 0.53
Compound (SMILES): C[C@@H](NC(=O)N1C(=O)CC1SCc1ccccc1)c1ccccc1
InChIKey: YSIYYNWVNIFWQJ-IKJXHCRLSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against Cathepsin B
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 340.45, ALogP 3.95, HBA 3, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): CCc1cc2c(cc1/C(C)=C/c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: JVJDJWBKWUKBOF-SAPNQHFASA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity against retinoic Acid beta receptor using [3H]- -9-cis-Retinoic Acid in competitive binding assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 376.54, ALogP 6.86, HBA 1, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): Cc1cccc2c1N(CC(=O)N1CC3CCC(CC3)C1)C(=O)C(NC(=O)Nc1cccc(-c3nn[nH]n3)c1)N=C2c1ccccc1F
InChIKey: ROLRUNMSDPGQLT-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125I]-Cholecystokinin-8 (125I-CCK-8) binding to Cholecystokinin type B receptor of guinea pig cerebral cortical membranes
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 635.7, ALogP 4.29, HBA 7, HBD 3, PSA 148.57, QED 0.29
Compound (SMILES): C/C(=C\c1ccc2c(c1)C(C)(C)CCC2(C)C)c1ccc(C(=O)O)cc1
InChIKey: NUSIBKZXKHKYDB-JQIJEIRASA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activation for RAR beta receptor
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 348.49, ALogP 6.29, HBA 1, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): Nc1nc(O)c2nc(N)n(Cc3cccs3)c2n1
InChIKey: HANOSGYMKMNFON-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using 2-amino-6-mercapto-7-methyl purine ribonucleoside (MESG) as substrate.
Measurement: Ki = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 262.3, ALogP 0.81, HBA 8, HBD 3, PSA 115.87, QED 0.63
Compound (SMILES): C/C(=C\c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: AJYSMFOKGBZPCF-DTQAZKPQSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity against retinoic Acid alpha receptor using [3H]- -9-cis-Retinoic Acid in competitive binding assay
Measurement: IC50 = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 362.51, ALogP 6.6, HBA 1, HBD 1, PSA 37.3, QED 0.62
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
InChIKey: QGJKHQRFJGLJLV-VFFRCKCKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was evaluated for inhibition of plasma renin activity in dog
Measurement: IC50 = 1.96 nM (pChEMBL 8.710000038146973)
Descriptors: MW 708.95, ALogP 1.75, HBA 10, HBD 6, PSA 196.21, QED 0.14
Compound (SMILES): c1ccc(CN2CC3CCC(C2)C3c2ccccc2)cc1
InChIKey: MFMSAHMVZDKOHX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA binding to DAT in rat striatal synaptosomes.
Measurement: IC50 = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 277.41, ALogP 4.31, HBA 1, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1)c1cc(I)cc(I)c1O
InChIKey: NEMNPWINWMHUMR-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 < 60 nM (pChEMBL 7.2220001220703125)
Descriptors: MW 626.02, ALogP 6.95, HBA 3, HBD 2, PSA 58.56, QED 0.31
Compound (SMILES): O=C(NNC(=O)c1ccccc1O)c1ccccc1O
InChIKey: UORSDGBOJHYJLV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase-mediated 3'-processing activity in presence of manganese
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 272.26, ALogP 1.17, HBA 4, HBD 4, PSA 98.66, QED 0.62
Compound (SMILES): FC(F)(F)c1cccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)c1
InChIKey: LWXKKDYZAXBAPH-ZWKOTPCHSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 317.35, ALogP 4.99, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): c1ccc(CN2CC3CCC(C2)C3OC(c2ccccc2)c2ccccc2)cc1
InChIKey: KUUPJFHVCIKPKT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA binding to DAT in rat striatal synaptosomes.
Measurement: IC50 = 735 nM (pChEMBL 6.130000114440918)
Descriptors: MW 383.54, ALogP 5.7, HBA 2, HBD 0, PSA 12.47, QED 0.54
Compound (SMILES): COc1cc2c(cc1OC)-c1c/c(=N\c3c(C)cc(C)cc3C)n(C)c(=O)n1CC2
InChIKey: MCMSJVMUSBZUCN-YYDJUVGSSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 405.5, ALogP 3.58, HBA 6, HBD 0, PSA 57.75, QED 0.67
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNC2CCN(c3ccc(C(=O)N[C@@H](Cc4ccccc4)C(=O)O)cc3)CC2)ccc1O
InChIKey: WJZRAVQJGGLRCV-XCZPVHLTSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Inhibition of I-iodocyanopindolol binding to human beta 2 adrenergic receptors
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 596.71, ALogP 2.48, HBA 8, HBD 6, PSA 168.3, QED 0.17
Compound (SMILES): O=C(/C=C(\O)c1c[nH]c2ccc(Cl)cc12)c1nn[nH]n1
InChIKey: FIBQKRNTWLEWHF-WMZJFQQLSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory effect on strand transfer of proximal DNA into host DNA in an extracellular HIV-1 integrase assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 289.68, ALogP 2.12, HBA 5, HBD 3, PSA 107.55, QED 0.39
Compound (SMILES): C#Cc1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1
InChIKey: YPFCCQUUZJDQAM-VQTJNVASSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity to NET (unknown origin)
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 273.38, ALogP 3.95, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2ccc(Cc3ccccc3)nc21
InChIKey: WHHHJDGNBVQNAU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition the uptake of tritiated serotonin (5-HT) by the serotonin transporter SERT in rat synaptosomes
Measurement: Ki = 879 nM (pChEMBL 6.059999942779541)
Descriptors: MW 308.34, ALogP 2.71, HBA 4, HBD 1, PSA 72.19, QED 0.8
Compound (SMILES): COc1ccc2c(c1)CN(C)CC2c1ccc(Cl)c(Cl)c1
InChIKey: ZJDCGVDEEHWEIG-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine (NE) into rat brain synaptosomes
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 322.24, ALogP 4.58, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CN[C@@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: VGKDLMBJGBXTGI-YVEFUNNKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in synaptosomal preparation from rat corpus striatum, using [3H]5-HT
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 306.24, ALogP 5.18, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): Oc1cc(CSc2ccccc2)nc(S)n1
InChIKey: VNTBGGWDZYETPH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 250.35, ALogP 2.76, HBA 5, HBD 2, PSA 46.01, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(N2CCC(NC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)CC2)cc1)C(=O)O
InChIKey: UCLMKQWLGHPTKX-ZCYQVOJMSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Inhibition of I-iodocyanopindolol binding to human beta 2 adrenergic receptors
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 562.69, ALogP 2.28, HBA 8, HBD 6, PSA 168.3, QED 0.21
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(N2CCC(NC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)CC2)cc1)C(=O)O
InChIKey: REDWDSXTDOSSPR-ZEQRLZLVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Inhibition of I-iodocyanopindolol binding to human beta 2 adrenergic receptors
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 548.66, ALogP 1.89, HBA 8, HBD 6, PSA 168.3, QED 0.23
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCCN)C(=O)O)cc1
InChIKey: XZMFYMLGNMSYOG-UHFFFAOYSA-N
Target: Folylpolyglutamate synthase, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: P48760
Assay: Compound was tested for its ability to inhibit Folyl-polyglutamate synthase from mouse liver
Measurement: Ki = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 439.48, ALogP 0.14, HBA 10, HBD 5, PSA 199.26, QED 0.3