lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C1C=C(C)CC(C)(C)C1Cc1cc(OC)c(Br)cc1O
InChIKey: QLTIGDUKNMBVNZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity determined for human Progesterone receptor A isoform
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 351.28, ALogP 5.25, HBA 2, HBD 1, PSA 29.46, QED 0.81
Compound (SMILES): C=C1CCCC(C)(C)C1Cc1cc(OC)c(Br)cc1O
InChIKey: NHOGRLKDZYGUSJ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity determined for human Progesterone receptor A isoform
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 339.27, ALogP 5.09, HBA 2, HBD 1, PSA 29.46, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1
InChIKey: MASVSKIWULLJAB-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Compound was evaluated for binding affinity against bovine carbonic anhydrase IV (bCA IV)
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 389.84, ALogP 0.89, HBA 5, HBD 3, PSA 149.42, QED 0.71
Compound (SMILES): C[C@H](NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: DWAIMSFNOPCDEE-NHYWBVRUSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Compound was evaluated for binding affinity against bovine carbonic anhydrase IV (bCA IV)
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 453.9, ALogP 0.92, HBA 5, HBD 4, PSA 155.66, QED 0.47
Compound (SMILES): C=C1C=C(C)CC(C)(C)C1Cc1ccc2nonc2c1
InChIKey: TXUCEYPUSCJMMT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity was determined for human glucocorticoid receptor(hGR).
Measurement: Ki = 8356 nM (pChEMBL 5.079999923706055)
Descriptors: MW 268.36, ALogP 4.31, HBA 3, HBD 0, PSA 38.92, QED 0.81
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)NCC(=O)O)ccc1Cl
InChIKey: LBJJOMPPSOOUCI-NSHDSACASA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Compound was evaluated for binding affinity against bovine carbonic anhydrase IV (bCA IV)
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 429.84, ALogP -0.75, HBA 6, HBD 5, PSA 184.34, QED 0.37
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCC(=O)NCC(=O)O)ccc1Cl
InChIKey: XBUJFXNXJUKJHA-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Compound was evaluated for binding affinity against bovine carbonic anhydrase IV (bCA IV)
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 349.75, ALogP -1.08, HBA 5, HBD 4, PSA 155.66, QED 0.51
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC(Cc2ccc(O)c(O)c2)C(=O)O)ccc1Cl
InChIKey: MABKMBPQXYIXPP-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Compound was evaluated for binding affinity against bovine carbonic anhydrase IV (bCA IV)
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 414.82, ALogP 0.82, HBA 6, HBD 5, PSA 167.02, QED 0.44
Compound (SMILES): C=C1C[C@H](CO)CC(C)(C)[C@@H]1Cc1cc(OC)c(Br)cc1O
InChIKey: HHTOHVPKRLNAMM-GXTWGEPZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity was determined for human glucocorticoid receptor(hGR).
Measurement: Ki = 6386 nM (pChEMBL 5.199999809265137)
Descriptors: MW 369.3, ALogP 4.31, HBA 3, HBD 2, PSA 49.69, QED 0.78
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)ccc1Cl
InChIKey: CNASCDCRNFSTMP-ROUUACIJSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Compound was evaluated for binding affinity against bovine carbonic anhydrase IV (bCA IV)
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 519.97, ALogP 0.86, HBA 6, HBD 5, PSA 184.34, QED 0.26
Compound (SMILES): C=C1C=C(C)CC(C)(C)C1Cc1ccc([N+](=O)[O-])cc1
InChIKey: RUBRWONSGNOQIS-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibitory activity against human glucocorticoid receptor (hGR)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 271.36, ALogP 4.69, HBA 2, HBD 0, PSA 43.14, QED 0.59
Compound (SMILES): C=C1C=C(C)CC(C)(C)C1Cc1ccc([N+](=O)[O-])c(C)c1
InChIKey: ARDKBOYBRBHJCL-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity was determined for human glucocorticoid receptor(hGR).
Measurement: Ki = 6812 nM (pChEMBL 5.170000076293945)
Descriptors: MW 285.39, ALogP 4.99, HBA 2, HBD 0, PSA 43.14, QED 0.58
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)ccc1Cl
InChIKey: LQMFCWRONUNRTP-ZDUSSCGKSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Compound was evaluated for binding affinity against bovine carbonic anhydrase IV (bCA IV)
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 382.82, ALogP 1.41, HBA 4, HBD 3, PSA 126.56, QED 0.7
Compound (SMILES): CCCN(CCCN1C(=O)CC2(CCCC2)CC1=O)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
InChIKey: SHGHGOQBPVDIOY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity towards 5-hydroxytryptamine 2 receptor in calf frontal cortex
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 428.57, ALogP 3.81, HBA 5, HBD 0, PSA 59.08, QED 0.59
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)ccc1Cl
InChIKey: UMFDXGBKSZDUEU-ZDUSSCGKSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Compound was evaluated for binding affinity against bovine carbonic anhydrase IV (bCA IV)
Measurement: Ki = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 398.82, ALogP 1.12, HBA 5, HBD 4, PSA 146.79, QED 0.57
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)O)ccc1Cl
InChIKey: DVXWNGBEJVSEIC-JTQLQIEISA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Compound was evaluated for binding affinity against bovine carbonic anhydrase IV (bCA IV)
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 372.79, ALogP 0.14, HBA 5, HBD 4, PSA 155.24, QED 0.56
Compound (SMILES): C=C1C=C(C)CC(C)(C)C1C/C=C/c1cc(OC)c(Br)cc1O
InChIKey: HBEGIVRBESAQLK-VOTSOKGWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity was determined for human glucocorticoid receptor(hGR).
Measurement: Ki = 4417 nM (pChEMBL 5.360000133514404)
Descriptors: MW 377.32, ALogP 6.12, HBA 2, HBD 1, PSA 29.46, QED 0.69
Compound (SMILES): CCCN(CCCCN1CC2CCCC2C1=O)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
InChIKey: PHCRDKPMQMCLER-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity towards 5-hydroxytryptamine 2 receptor in calf frontal cortex
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 400.56, ALogP 3.75, HBA 4, HBD 0, PSA 42.01, QED 0.59
Compound (SMILES): C=C1C=C(C)C(Cc2cc(OC)c(Br)cc2O)C(C)(C)C1
InChIKey: LTVRZWVCODPBKO-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity was determined for human glucocorticoid receptor(hGR).
Measurement: Ki = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 351.28, ALogP 5.25, HBA 2, HBD 1, PSA 29.46, QED 0.81
Compound (SMILES): COc1cc(CC2C(C)(C)CC(C)=CC23CC3)c(OC(C)=O)cc1Br
InChIKey: PMLKFXMDGNDNEI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity determined for human Progesterone receptor A isoform
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 407.35, ALogP 5.7, HBA 3, HBD 0, PSA 35.53, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)NCC(=O)O)cc1
InChIKey: CWCWATFNQGYAKJ-LBPRGKRZSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Compound was evaluated for binding affinity against bovine carbonic anhydrase IV (bCA IV)
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 395.4, ALogP -1.4, HBA 6, HBD 5, PSA 184.34, QED 0.36
Compound (SMILES): COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3
InChIKey: MKXZASYAUGDDCJ-NJAFHUGGSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]pentazocine from sigma1 receptor in guinea pig membrane in presence of phenytoin
Measurement: IC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 271.4, ALogP 3.38, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: ZQDWXGKKHFNSQK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Agonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 374.91, ALogP 3.06, HBA 4, HBD 1, PSA 35.94, QED 0.72
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2ccccc2)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12
InChIKey: ZZGWEFLUSUHZRZ-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist potency at human CysLT1R expressed in African green monkey COS7 cells assessed as inhibition of LTD4-induced Ca2+ levels after 60 mins by fura-2/AM-fluorescence based spectrofluorimetry
Measurement: Kd = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 561.66, ALogP 5.39, HBA 7, HBD 2, PSA 115.73, QED 0.3
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1
InChIKey: DBABZHXKTCFAPX-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1-mediated urate uptake in HEK293 cells
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 285.37, ALogP 2.2, HBA 3, HBD 1, PSA 74.68, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)O)cc1
InChIKey: NQLHYEYQMGRRTI-ZDUSSCGKSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Compound was evaluated for binding affinity against bovine carbonic anhydrase IV (bCA IV)
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 409.42, ALogP -1.01, HBA 6, HBD 5, PSA 184.34, QED 0.35
Compound (SMILES): CCCN(CCCON1C(=O)CC2(CCCC2)CC1=O)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
InChIKey: AHVSCLQWBPQCNA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity towards 5-hydroxytryptamine 2 receptor in calf frontal cortex
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 444.57, ALogP 3.74, HBA 6, HBD 0, PSA 68.31, QED 0.43
Compound (SMILES): C[C@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(=O)N1c2ccccc2C[C@H]1C(=O)O
InChIKey: QMOWZMCEUUDPTM-YJLNNSPDSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat kidney neutral endopeptidase (NEP) by fluorometric assay using Dansyl-Gly-Phe-Arg as substrate
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 412.51, ALogP 2.32, HBA 4, HBD 3, PSA 86.71, QED 0.61
Compound (SMILES): C=C1CCCC(C)(C)[C@@H]1Cc1cc(OC)c(Br)cc1O
InChIKey: NHOGRLKDZYGUSJ-CYBMUJFWSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity determined for human Progesterone receptor A isoform
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 339.27, ALogP 5.09, HBA 2, HBD 1, PSA 29.46, QED 0.78
Compound (SMILES): C=C1CCCC(C)(C)[C@H]1Cc1cc(OC)c(Br)cc1O
InChIKey: NHOGRLKDZYGUSJ-ZDUSSCGKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibitory activity against human glucocorticoid receptor (hGR)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.27, ALogP 5.09, HBA 2, HBD 1, PSA 29.46, QED 0.78
Compound (SMILES): c1ccc2c(NCCCCCCCSc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: QRIQNQYNWBQHLY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of acetylcholinesterase (AChE) of fetal bovine serum (FBS)
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 509.76, ALogP 8.7, HBA 4, HBD 1, PSA 37.81, QED 0.17
Compound (SMILES): Cn1c(-c2cccc(F)c2)nc2c(N)nc(C#CC3(O)CCCCCC3)nc21
InChIKey: WGYABTABLJZAOC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding Affinity towards Adenosine A1 receptor expressed in CHO-K1 cells versus [3H]CCPA
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 379.44, ALogP 3.19, HBA 6, HBD 2, PSA 89.85, QED 0.5
Compound (SMILES): CCN(Cc1cnc2nc(N)nc(N)c2c1C)c1cc(OC)c(OC)c(OC)c1
InChIKey: WCFNJGZVGSNPGG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Dihydrofolate reductase from Pneumocystis carinii
Measurement: IC50 = 49.7 nM (pChEMBL 7.300000190734863)
Descriptors: MW 398.47, ALogP 2.55, HBA 9, HBD 2, PSA 121.64, QED 0.62
Compound (SMILES): COC(=O)C1C(c2ccc(-c3cccc([N+](=O)[O-])c3)cc2)CC2CCC1N2C
InChIKey: LMRSIESFCISDEV-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Compound has been evaluated for its affinity towards Norepinephrine transporter by displacing the radio isotope [3H]nisoxetine from rat forebrain
Measurement: Ki = 963 nM (pChEMBL 6.019999980926514)
Descriptors: MW 380.44, ALogP 4, HBA 5, HBD 0, PSA 72.68, QED 0.46
Compound (SMILES): COC(=O)C1C(c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)CC2CCC1N2C
InChIKey: KLDDEIDULFIHBU-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Compound has been evaluated for its affinity towards Norepinephrine transporter by displacing the radio isotope [3H]nisoxetine from rat forebrain
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 380.44, ALogP 4, HBA 5, HBD 0, PSA 72.68, QED 0.46
Compound (SMILES): C[C@H]1CN(C/C=C/c2ccccc2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: SUIRCGLIUIROIR-SRHFXGPLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 of guinea pig membranes
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 321.46, ALogP 4.71, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): NC(=O)CC[C@H](NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)O
InChIKey: JZHJELVVVUSHHT-QMMMGPOBSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Compound was evaluated for binding affinity against bovine carbonic anhydrase IV (bCA IV)
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 363.78, ALogP -0.56, HBA 5, HBD 4, PSA 169.65, QED 0.51
Compound (SMILES): C=C1C=C(C)CC(C)(C)C1Cc1cc(OC)c(Br)cc1OC(C)=O
InChIKey: SWJKQYBPSVCQOG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity determined for human Progesterone receptor A isoform
Measurement: Ki = 59.6 nM (pChEMBL 7.21999979019165)
Descriptors: MW 393.32, ALogP 5.47, HBA 3, HBD 0, PSA 35.53, QED 0.5
Compound (SMILES): CCCN(CCCCN1C(=O)c2ccccc2S1(=O)=O)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
InChIKey: VWEZMRRXAFMZHL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity towards 5-hydroxytryptamine 2 receptor in calf frontal cortex
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 458.58, ALogP 3.34, HBA 6, HBD 0, PSA 76.15, QED 0.54
Compound (SMILES): Cc1ccccc1/C=C/CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1
InChIKey: FJFLDQXXCJUUBR-XECBNOGISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inverse agonist potency at cloned human opioid receptor delta 1
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 335.49, ALogP 5.01, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N[C@@H](CS)C(=O)O)ccc1Cl
InChIKey: QMXFELFPZCPBDI-ZETCQYMHSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Compound was evaluated for binding affinity against bovine carbonic anhydrase IV (bCA IV)
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 338.79, ALogP 0.1, HBA 5, HBD 4, PSA 126.56, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)cc1
InChIKey: QQBJZBQHKVLMGW-QMMMGPOBSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Compound was evaluated for binding affinity against bovine carbonic anhydrase IV (bCA IV)
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 316.29, ALogP -1.01, HBA 5, HBD 4, PSA 163.86, QED 0.52
Compound (SMILES): CCCN(CCCCNC(=O)c1ccccc1OC)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
InChIKey: OXMLZNXTECBAEA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity towards 5-hydroxytryptamine 2 receptor in calf frontal cortex
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 426.56, ALogP 3.93, HBA 5, HBD 1, PSA 60.03, QED 0.55
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N[C@@H](CC(=O)O)C(=O)O)ccc1Cl
InChIKey: SAJNEXHTLLJWKT-ZETCQYMHSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Compound was evaluated for binding affinity against bovine carbonic anhydrase IV (bCA IV)
Measurement: Ki = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 350.74, ALogP -0.35, HBA 5, HBD 4, PSA 163.86, QED 0.54
Compound (SMILES): C[C@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: AKSMLLXRBFIIDE-CFVMTHIKSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Tested in vitro for inhibition of neutral endopeptidase (NEP)
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 364.47, ALogP 1.36, HBA 4, HBD 3, PSA 86.71, QED 0.64
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)O
InChIKey: KNBDHQGRMFBRAV-ANLVUFKYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Compound was evaluated for binding affinity against bovine carbonic anhydrase IV (bCA IV)
Measurement: Ki = 735 nM (pChEMBL 6.130000114440918)
Descriptors: MW 336.75, ALogP -0.45, HBA 5, HBD 4, PSA 146.79, QED 0.57
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N[C@@H](CO)C(=O)O)ccc1Cl
InChIKey: QRCSWNKKSMTNME-ZETCQYMHSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Compound was evaluated for binding affinity against bovine carbonic anhydrase IV (bCA IV)
Measurement: Ki = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 322.73, ALogP -0.84, HBA 5, HBD 4, PSA 146.79, QED 0.56
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)O
InChIKey: YSIMSJTXHCYDRM-VIFPVBQESA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Compound was evaluated for binding affinity against bovine carbonic anhydrase IV (bCA IV)
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 366.85, ALogP 0.92, HBA 5, HBD 3, PSA 126.56, QED 0.66
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N[C@H](C(=O)O)C(O)c2ccccc2)ccc1Cl
InChIKey: SXKLDLUTTVQFGK-LSLKUGRBSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Compound was evaluated for binding affinity against bovine carbonic anhydrase IV (bCA IV)
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 398.82, ALogP 0.9, HBA 5, HBD 4, PSA 146.79, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N[C@@H](CO)C(=O)O)cc1
InChIKey: VIELMLHCIMBZBG-QMMMGPOBSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Compound was evaluated for binding affinity against bovine carbonic anhydrase IV (bCA IV)
Measurement: Ki = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 288.28, ALogP -1.49, HBA 5, HBD 4, PSA 146.79, QED 0.52
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)O
InChIKey: VJXDWJXRLFSNLD-CPCISQLKSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Compound was evaluated for binding affinity against bovine carbonic anhydrase IV (bCA IV)
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 348.81, ALogP 1.22, HBA 4, HBD 3, PSA 126.56, QED 0.71
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)NC3CCCC3)cc12
InChIKey: NCHRUPPPIFNPOD-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist potency at human CysLT1R expressed in African green monkey COS7 cells assessed as inhibition of LTD4-induced Ca2+ levels after 60 mins by fura-2/AM-fluorescence based spectrofluorimetry
Measurement: Kd = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 574.7, ALogP 5.27, HBA 6, HBD 3, PSA 118.53, QED 0.27
Compound (SMILES): O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O
InChIKey: HUPFGZXOMWLGNK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 esterase activity by noncompetitive Lineweaver-Burke plot
Measurement: Ki = 8450 nM (pChEMBL 5.070000171661377)
Descriptors: MW 250.2, ALogP 3.04, HBA 2, HBD 2, PSA 57.53, QED 0.86
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)O
InChIKey: IHFRULUQJOUMSO-JTQLQIEISA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Compound was evaluated for binding affinity against bovine carbonic anhydrase IV (bCA IV)
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 348.81, ALogP 1.22, HBA 4, HBD 3, PSA 126.56, QED 0.71
Compound (SMILES): C=C1CCC[C@@H](C)[C@@H]1Cc1cc(OC)c(Br)cc1O
InChIKey: HXJXFIBSBUSEJX-DGCLKSJQSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity determined for human Progesterone receptor A isoform
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 325.25, ALogP 4.7, HBA 2, HBD 1, PSA 29.46, QED 0.82
Compound (SMILES): C=C1CCC[C@H](C)[C@H]1Cc1cc(OC)c(Br)cc1O
InChIKey: HXJXFIBSBUSEJX-AAEUAGOBSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity was determined for human glucocorticoid receptor(hGR).
Measurement: Ki = 3697 nM (pChEMBL 5.429999828338623)
Descriptors: MW 325.25, ALogP 4.7, HBA 2, HBD 1, PSA 29.46, QED 0.82
Compound (SMILES): C[C@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIKey: UACOVYDVQRXMCG-BEVDRBHNSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of angiotensin-converting enzyme (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 426.54, ALogP 2.32, HBA 4, HBD 3, PSA 86.71, QED 0.59
Compound (SMILES): COc1cc(N(C)Cc2cnc3nc(N)nc(N)c3c2C)cc(OC)c1OC
InChIKey: PEGMMEYCSOZKIT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase from Toxoplasma gondii.
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 384.44, ALogP 2.16, HBA 9, HBD 2, PSA 121.64, QED 0.66
Compound (SMILES): CCOC1=CC(=O)C(Cc2ccc([N+](=O)[O-])cc2)C(C)(C)C1
InChIKey: PSTNYIFWPFWIGJ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity was determined for human glucocorticoid receptor(hGR).
Measurement: Ki  10000 nM (pChEMBL 5)
Descriptors: MW 303.36, ALogP 3.67, HBA 4, HBD 0, PSA 69.44, QED 0.61
Compound (SMILES): C[C@H](NC(=O)[C@H](S)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: YSFYVNRABGRTNY-FPMFFAJLSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity was tested against neutral endopeptidase
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 350.44, ALogP 1.11, HBA 4, HBD 3, PSA 86.71, QED 0.67
Compound (SMILES): C=C1C=C(C)C[C@@H](C)[C@@H]1Cc1cc(OC)c(Br)cc1OC(C)=O
InChIKey: IDYFIJMAKRNLNH-CZUORRHYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity determined for human Progesterone receptor A isoform
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 379.29, ALogP 5.08, HBA 3, HBD 0, PSA 35.53, QED 0.54
Compound (SMILES): c1ccc2c(SCCCCCCCSc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: IKDHJGMFECPDDI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 526.82, ALogP 9.38, HBA 4, HBD 0, PSA 25.78, QED 0.15
Compound (SMILES): O=C(/C=C/c1c(-c2ccccc2)nn2ccccc12)N1CCCC[C@@H]1CCO
InChIKey: OPLOPFHUHFGKMJ-JXOMPUQVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CHA binding against Adenosine A1 receptors of rat cortical membranes
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 375.47, ALogP 3.78, HBA 4, HBD 1, PSA 57.84, QED 0.69
Compound (SMILES): O=C(O)CN1C(=O)[C@@H](NC(=O)[C@@H](S)Cc2ccccc2)CSc2ccccc21
InChIKey: RYZQAFZHSBVEIT-HOCLYGCPSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of Neutral Endopeptidase isolated from rat kidney.
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 416.52, ALogP 2.24, HBA 5, HBD 3, PSA 86.71, QED 0.63
Compound (SMILES): O=C(O)CN1C(=O)[C@@H](NC(=O)[C@@H](S)Cc2ccccc2)CCc2ccccc21
InChIKey: TYXFDFMUHPWCDX-WMZOPIPTSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of purified rat kidney Neutral endopeptidase.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 398.48, ALogP 2.08, HBA 4, HBD 3, PSA 86.71, QED 0.65
Compound (SMILES): O=C(Nc1ccc2c(c1)C(=O)C(=O)c1ccccc1-2)c1ccccc1F
InChIKey: BYGWCJMXSGBHQK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory concentration against PTP1B using lck as substrate
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 345.33, ALogP 4.12, HBA 3, HBD 1, PSA 63.24, QED 0.71
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: JFVYXJKGJMUGRG-KJPZRSJGSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: GPCR PRESTO-Tango dose-response in agonist mode with target: GPR35
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 715.92, ALogP 2.89, HBA 13, HBD 4, PSA 165.84, QED 0.28
Compound (SMILES): C=C1C(C)=CCC(C)(C)[C@@H]1Cc1cc(OC)c(Br)cc1OC(C)=O
InChIKey: ZVQZJGGVFKLMKX-MRXNPFEDSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity was determined for human glucocorticoid receptor(hGR).
Measurement: Ki = 4109 nM (pChEMBL 5.389999866485596)
Descriptors: MW 393.32, ALogP 5.47, HBA 3, HBD 0, PSA 35.53, QED 0.5
Compound (SMILES): C=C1[C@@H](Cc2cc(OC)c(Br)cc2O)C(C)(C)CC[C@@]1(C)O
InChIKey: NTUAVXWCKQEOJQ-FZKQIMNGSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity was determined for human glucocorticoid receptor(hGR).
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 369.3, ALogP 4.45, HBA 3, HBD 2, PSA 49.69, QED 0.77
Compound (SMILES): COC(=O)C1=C2C=CN(C)C=C2c2nc(-c3ccccc3)nn2C1
InChIKey: DBROFPXBIMMIMF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29276
Assay: Inhibitory activity on N-ethylcarboxamidoadenosine (NECA)-induced glucose production in primary cultured rat hepatocytes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.35, ALogP 2.23, HBA 6, HBD 0, PSA 60.25, QED 0.79
Compound (SMILES): O=C(O)CN1C(=O)[C@@H](NC(=O)[C@@H](CS)Cc2ccccc2)CSc2ccccc21
InChIKey: FPUIOUHUIOAZBC-CVEARBPZSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of Neutral Endopeptidase isolated from rat kidney.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 430.55, ALogP 2.48, HBA 5, HBD 3, PSA 86.71, QED 0.59
Compound (SMILES): O=C(Nc1ccc2c(c1)-c1ccccc1C(=O)C2=O)c1ccccc1F
InChIKey: CWUWDYQQSBBGHE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory concentration against PTP1B using lck as substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.33, ALogP 4.12, HBA 3, HBD 1, PSA 63.24, QED 0.71
Compound (SMILES): CCCN(CCCCNS(=O)(=O)c1ccc(C)cc1)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
InChIKey: WKFOBXXREXONNY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity towards 5-hydroxytryptamine 2 receptor in calf frontal cortex
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 446.61, ALogP 3.78, HBA 5, HBD 1, PSA 67.87, QED 0.53
Compound (SMILES): C=C1[C@H](O)CCC(C)(C)[C@@H]1Cc1cc(OC)c(Br)cc1O
InChIKey: PAHRREARFWPKBS-TZMCWYRMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity was determined for human glucocorticoid receptor(hGR).
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 355.27, ALogP 4.06, HBA 3, HBD 2, PSA 49.69, QED 0.8
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(CC(=O)O)cc(Br)c3O)c(Cc3ccccc3)c2c1
InChIKey: ZSGVNBVMZBRWIM-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against urokinase-type plasminogen activator (microPa) in human plasma
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 478.35, ALogP 4.8, HBA 3, HBD 5, PSA 123.19, QED 0.2
Compound (SMILES): O=C1C(=O)c2cc([N+](=O)[O-])ccc2-c2ccccc21
InChIKey: KNAXWOBOCVVMST-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human butyrylcholinesterase
Measurement: Ki = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 253.21, ALogP 2.64, HBA 4, HBD 0, PSA 77.28, QED 0.44
Compound (SMILES): O=C1C(=O)c2ccccc2-c2ccccc21
InChIKey: YYVYAPXYZVYDHN-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human carboxylesterase 1
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 208.22, ALogP 2.73, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): CCC(O)(C#Cc1nc(N)c2nc(-c3cccc(F)c3)n(C)c2n1)CC
InChIKey: NPLLJKJORHIIMF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding Affinity towards Adenosine A1 receptor expressed in CHO-K1 cells versus [3H]CCPA
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 353.4, ALogP 2.65, HBA 6, HBD 2, PSA 89.85, QED 0.71
Compound (SMILES): O=C1C(=O)c2cc(-c3cc4ccccc4o3)ccc2-c2ccccc21
InChIKey: ZMYHMCVPRBLNNC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory concentration against PTP1B using lck as substrate
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 324.33, ALogP 5.15, HBA 3, HBD 0, PSA 47.28, QED 0.46
Compound (SMILES): O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1
InChIKey: QQUXFYAWXPMDOE-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of INSR assessed as [33Pi] incorporation by microplate scintillation counting in presence of 0.1 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.18, ALogP 4.09, HBA 1, HBD 2, PSA 44.89, QED 0.64
Compound (SMILES): Cc1c(OCC(F)(F)F)ccnc1CSc1nc2ccccc2[nH]1
InChIKey: CCHLMSUZHFPSFC-UHFFFAOYSA-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 353.37, ALogP 4.5, HBA 4, HBD 1, PSA 50.8, QED 0.69
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(CCCC(=O)O)cc(Br)c3O)c(Cc3ccccc3)c2c1
InChIKey: UDURDZYWNVFIOM-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against urokinase-type plasminogen activator (microPa) in human plasma
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 506.4, ALogP 5.59, HBA 3, HBD 5, PSA 123.19, QED 0.16
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(CCC(=O)O)cc(Br)c3O)c(Cc3ccccc3)c2c1
InChIKey: NDTNHGKZDUSWEQ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against urokinase-type plasminogen activator (microPa) in human plasma
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 492.37, ALogP 5.2, HBA 3, HBD 5, PSA 123.19, QED 0.18
Compound (SMILES): Cc1ccccc1C(OCCN(C)C)c1ccccc1
InChIKey: QVYRGXJJSLMXQH-UHFFFAOYSA-N
Target: Multidrug and toxin extrusion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96FL8
Assay: Inhibition of human MATE1 expressed in HEK-293-Flp-In cells incubated for 3 mins by ASP+ substrate uptake assay
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 269.39, ALogP 3.66, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CCCN(CCCCN1C(=O)c2ccccc2C1=O)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
InChIKey: UDGRBTCTOGXRLF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity towards 5-hydroxytryptamine 2 receptor in calf frontal cortex
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 422.53, ALogP 3.79, HBA 5, HBD 0, PSA 59.08, QED 0.45
Compound (SMILES): Cn1c(-c2cccc(F)c2)nc2c(N)nc(C#CC(C)(C)O)nc21
InChIKey: UWDBBNIVTAVDGD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding Affinity towards Adenosine A1 receptor expressed in CHO-K1 cells versus [3H]CCPA
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 325.35, ALogP 1.87, HBA 6, HBD 2, PSA 89.85, QED 0.67
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@@H]1c1ccc(I)cc1)N2C
InChIKey: SIIICDNNMDMWCI-LMRVLLHPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to 5-hydroxytryptamine (5-HT) transporter
Measurement: IC50 = 4.21 nM (pChEMBL 8.380000114440918)
Descriptors: MW 385.25, ALogP 3.03, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: DTWPVNTYGDBHCV-UHFFFAOYSA-N
Target: Astrosclerin-3 (SINGLE PROTEIN), Astrosclera willeyana
UniProt: A6YCJ1
Assay: Inhibition of GST-tagged astrosclera willeyana Astrosclerin-3 expressed in Escherichia coli after 15 mins preincubation by stopped flow CO2 hydration assay
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 383.45, ALogP -0.05, HBA 5, HBD 3, PSA 149.42, QED 0.64
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@@H]1c1ccc(C)c(F)c1)N2
InChIKey: QDZIBQWKRRRXAL-HGWMRPEMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding at serotonin transporter was determined
Measurement: Ki = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 277.34, ALogP 2.53, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): O=C1C=C(Nc2ccccc2)c2ccccc2C1=O
InChIKey: NMSRYZBDOYDJBJ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 249.27, ALogP 2.91, HBA 3, HBD 1, PSA 46.17, QED 0.83
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@@H]1c1ccc(C)cc1)N2
InChIKey: YUMUSCBAOZYAIX-LMRVLLHPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding at serotonin transporter was determined
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 259.35, ALogP 2.39, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): CC(C)(C(=O)O)c1cc(Br)c(O)c(-c2[nH]c3ccc(C(=N)N)cc3c2Cc2ccccc2)c1
InChIKey: RHERGFOYZXTLSI-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against urokinase-type plasminogen activator (microPa) in human plasma
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 506.4, ALogP 5.54, HBA 3, HBD 5, PSA 123.19, QED 0.17
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: AMYPZOHWWHXUFZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Compound was evaluated for binding affinity against bovine carbonic anhydrase IV (bCA IV)
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 369.42, ALogP -0.09, HBA 5, HBD 3, PSA 149.42, QED 0.67
Compound (SMILES): COC(=O)CCC(=O)Nc1cccc2c1C(=O)C(=O)c1ccccc1-2
InChIKey: IIEJKCICXMCYNS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12923
Assay: Inhibitory concentration against FAP-1 pNPP
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 337.33, ALogP 2.62, HBA 5, HBD 1, PSA 89.54, QED 0.68
Compound (SMILES): Cc1ccc(-c2cc(C3C4CC[C@H](C[C@@H]3c3ccc(Cl)cc3)N4C)on2)cc1
InChIKey: AUXUFNHAVGIVDC-JDJBWLAASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding at serotonin transporter was determined
Measurement: Ki = 522 nM (pChEMBL 6.28000020980835)
Descriptors: MW 392.93, ALogP 6.04, HBA 3, HBD 0, PSA 29.27, QED 0.54
Compound (SMILES): COC(=O)CCC(=O)Nc1ccc2c(c1)C(=O)C(=O)c1cc(NC(=O)CCC(=O)OC)ccc1-2
InChIKey: GKNYSTDFDJPKOW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibitory concentration against CD45 protein-tyrosine phosphatase using lck-10 mer as substrate
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 466.45, ALogP 2.52, HBA 8, HBD 2, PSA 144.94, QED 0.45
Compound (SMILES): C=C(C)c1ccc([C@H]2C[C@H]3CCC(N3)C2C(=O)OC)cc1
InChIKey: FIISMIHWBCMEDD-NUWOQIAWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding at serotonin transporter was determined
Measurement: Ki = 0.055 nM (pChEMBL 10.260000228881836)
Descriptors: MW 285.39, ALogP 3.12, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CCc1ccc([C@H]2C[C@H]3CCC(N3)C2C(=O)OC)cc1I
InChIKey: BSMPOYNWUIFFDN-KCNJBTMXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding at serotonin transporter was determined
Measurement: Ki = 0.063 nM (pChEMBL 10.199999809265137)
Descriptors: MW 399.27, ALogP 3.25, HBA 3, HBD 1, PSA 38.33, QED 0.63
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)NCC(=O)O
InChIKey: KUEQVISFZXOMNR-LBPRGKRZSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Compound was evaluated for binding affinity against bovine carbonic anhydrase IV (bCA IV)
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 371.42, ALogP -0.32, HBA 5, HBD 4, PSA 155.66, QED 0.49
Compound (SMILES): Nc1ccc2c(c1)C(=O)C(=O)c1ccccc1-2
InChIKey: HENHQTJCDFNZOI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibitory concentration against CD45 protein-tyrosine phosphatase using lck-10mer as substrate
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 223.23, ALogP 2.31, HBA 3, HBD 1, PSA 60.16, QED 0.55
Compound (SMILES): CCC[N+](C)(CCCCN1C(=O)CC2(CCCC2)CC1=O)C1COc2cccc(OC)c2C1.[I-]
InChIKey: KNHLNXSTGUWQNP-UHFFFAOYSA-M
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity against D2 receptor in calf caudate nucleus
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 457.64, ALogP 4.34, HBA 4, HBD 0, PSA 55.84, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: OFANLVRXZQQUMO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Compound was evaluated for binding affinity against bovine carbonic anhydrase IV (bCA IV)
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 363.4, ALogP -0.91, HBA 8, HBD 3, PSA 175.2, QED 0.59
Compound (SMILES): CCc1ccc([C@H]2C[C@H]3CCC(N3)C2C(=O)OC)cc1
InChIKey: VQVUZWDWIQWSQU-WXLSXGNJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding at serotonin transporter was determined
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 273.38, ALogP 2.65, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): Cc1ccc([C@H]2C[C@H]3CCC(C2c2ccccc2)N3C)cc1
InChIKey: YJWQTICONBXOHT-HJLBWTBNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding at serotonin transporter was determined
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 291.44, ALogP 4.73, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CN1C2CC[C@@H]1C[C@H](c1ccc(Cl)cc1)C2c1cc(-c2ccccc2)no1
InChIKey: ZGCYMNJHHKQEGA-SNIUIWFXSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity towards norepinephrine transporter was determined using [3H]nisoxetine radioligand.
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 378.9, ALogP 5.73, HBA 3, HBD 0, PSA 29.27, QED 0.58
Compound (SMILES): C[C@H](NC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: UDCDKGHUDICLCJ-LRDDRELGSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Compound was evaluated for binding affinity against bovine carbonic anhydrase IV (bCA IV)
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 419.46, ALogP 0.26, HBA 5, HBD 4, PSA 155.66, QED 0.48
Compound (SMILES): CCCN(CCCCCN1C(=O)CC2(CCCC2)CC1=O)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
InChIKey: SUMVRWOWDKMTDD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity towards 5-hydroxytryptamine 2 receptor in calf frontal cortex
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 456.63, ALogP 4.59, HBA 5, HBD 0, PSA 59.08, QED 0.38
Compound (SMILES): O=C(O)CN1CCCC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C1=O
InChIKey: DDYFSJLRMHFOPK-KBPBESRZSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of purified rat kidney Neutral endopeptidase.
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 350.44, ALogP 1.11, HBA 4, HBD 3, PSA 86.71, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: PDGARKQKVIALBL-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Compound was evaluated for binding affinity against bovine carbonic anhydrase IV (bCA IV)
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 355.4, ALogP 0.23, HBA 5, HBD 3, PSA 149.42, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)cc1
InChIKey: KGZKMGVEEAIXLC-AWEZNQCLSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Compound was evaluated for binding affinity against bovine carbonic anhydrase IV (bCA IV)
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 364.38, ALogP 0.47, HBA 5, HBD 4, PSA 146.79, QED 0.59
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)C1Cc2ccc(O)cc2CN1
InChIKey: ZLVXBBHTMQJRSX-HUUIFEGFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity to opioid receptor kappa 1 of guinea pig brain, using [3H]U-69593 as radioligand
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 465.64, ALogP 3.55, HBA 5, HBD 4, PSA 84.83, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)O)cc1
InChIKey: ANFLDJLUZLSMBK-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Compound was evaluated for binding affinity against bovine carbonic anhydrase IV (bCA IV)
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 315.31, ALogP -1.74, HBA 5, HBD 4, PSA 155.66, QED 0.49
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)ccc1Cl
InChIKey: LOSUCUNYMQPTJI-QMMMGPOBSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Compound was evaluated for binding affinity against bovine carbonic anhydrase IV (bCA IV)
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 364.76, ALogP 0.04, HBA 5, HBD 4, PSA 163.86, QED 0.53
Compound (SMILES): NC(=O)C[C@H](NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)O
InChIKey: FLRFZCJFAPXNAP-ZETCQYMHSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Compound was evaluated for binding affinity against bovine carbonic anhydrase IV (bCA IV)
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 349.75, ALogP -0.95, HBA 5, HBD 4, PSA 169.65, QED 0.52
Compound (SMILES): CCCN(CCCCN1C(=O)C2CCCC2C1=O)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
InChIKey: VGYWDQATKLTHBK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity towards 5-hydroxytryptamine 2 receptor in calf frontal cortex
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 414.55, ALogP 3.28, HBA 5, HBD 0, PSA 59.08, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIKey: UEDPTSIVTOOWID-OALUTQOASA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Compound was evaluated for binding affinity against bovine carbonic anhydrase IV (bCA IV)
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 485.52, ALogP 0.21, HBA 6, HBD 5, PSA 184.34, QED 0.27
Compound (SMILES): CC1(C)[C@H](C(=O)N=C(N)N)[C@H]1c1cccc2c1CCO2
InChIKey: BSKQEHDSFIRYHK-NEPJUHHUSA-N
Target: Sodium/hydrogen exchanger 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY0
Assay: Compound is screened in AP1 cells expressing human NHE-2 for sodium hydrogen exchange activity
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 273.34, ALogP 1.16, HBA 2, HBD 2, PSA 90.7, QED 0.62
Compound (SMILES): O=C1C=Cc2ccccc2C1=O
InChIKey: KETQAJRQOHHATG-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 3539.7 nM (pChEMBL 5.449999809265137)
Descriptors: MW 158.16, ALogP 1.47, HBA 2, HBD 0, PSA 34.14, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NC(Cc2ccc(O)c(O)c2)C(=O)O)cc1
InChIKey: HKSJYMCZURFLSP-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Compound was evaluated for binding affinity against bovine carbonic anhydrase IV (bCA IV)
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 380.38, ALogP 0.17, HBA 6, HBD 5, PSA 167.02, QED 0.45
Compound (SMILES): C[C@H]1CN(C/C=C/c2ccccc2Cl)CC[C@@]1(C)c1cccc(O)c1
InChIKey: RRGWRLNJBLFYOG-KISUKSLOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 of guinea pig membranes
Measurement: Ki = 35.8 nM (pChEMBL 7.449999809265137)
Descriptors: MW 355.91, ALogP 5.36, HBA 2, HBD 1, PSA 23.47, QED 0.8