lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CSC(=O)[C@@H]2CSCN2C1=O
InChIKey: ORZHASRWVCKXBQ-GDVGLLTNSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme activity in rabbit lung
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 217.31, ALogP 0.8, HBA 4, HBD 0, PSA 37.38, QED 0.6
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC1CCc2n[nH]cc2C1)C(c1ccccc1)c1ccccc1
InChIKey: MSTIGXVQOTXJJI-PBJPIWIJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against Thrombin
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 571.72, ALogP 4.35, HBA 5, HBD 3, PSA 116.42, QED 0.37
Compound (SMILES): N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N1CCC[C@H]1C(=O)NCC1CCc2n[nH]cc2C1
InChIKey: PNWAKRHNXBWAAE-UCPOHXDKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against Thrombin
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 464.4, ALogP 2.5, HBA 4, HBD 3, PSA 104.11, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(C(C#N)N3CCN(C4CCCCC4)C[C@H]3C)cc2)cc1
InChIKey: ZZGCDZZIMASOAY-TUHVGIAZSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Compound was tested for its binding affinity against cloned human Muscarinic acetylcholine receptor M2
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 467.64, ALogP 4.43, HBA 6, HBD 0, PSA 73.64, QED 0.63
Compound (SMILES): O=[N+]([O-])c1cccc(Cl)c1
InChIKey: KMAQZIILEGKYQZ-UHFFFAOYSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 157.56, ALogP 2.25, HBA 2, HBD 0, PSA 43.14, QED 0.46
Compound (SMILES): COc1ccccc1[N+](=O)[O-]
InChIKey: CFBYEGUGFPZCNF-UHFFFAOYSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 153.14, ALogP 1.6, HBA 3, HBD 0, PSA 52.37, QED 0.48
Compound (SMILES): Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2cc[nH]c2c1
InChIKey: UBGPDXBWWMOSCV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of Thrombin
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 415.5, ALogP 3, HBA 5, HBD 3, PSA 91.81, QED 0.41
Compound (SMILES): Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2nccn2c1C
InChIKey: YTPXTRPVTXEMKM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of Thrombin
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 430.51, ALogP 2.48, HBA 7, HBD 2, PSA 93.32, QED 0.45
Compound (SMILES): Cc1cnc(NCCc2ccccn2)c(=O)n1CC(=O)NCc1c[nH]c2nccc-2c1
InChIKey: YQIXYJHDVUQRCS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of Thrombin
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 417.47, ALogP 1.75, HBA 7, HBD 3, PSA 117.59, QED 0.4
Compound (SMILES): Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1c[nH]c2nccc-2c1
InChIKey: FQFUEKXENRORAN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of Thrombin
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 416.49, ALogP 2.35, HBA 6, HBD 3, PSA 104.7, QED 0.41
Compound (SMILES): Cc1cnc(NCCc2ccccn2)c(=O)n1CC(=O)NCc1cc2cc[nH]c2cn1
InChIKey: YTKUDXQPZJABDC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of Thrombin
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 417.47, ALogP 1.79, HBA 7, HBD 3, PSA 117.59, QED 0.4
Compound (SMILES): C[C@@H]1CN(C2CCN(C(=O)c3ccccc3N)CC2)CCN1[C@@H](C)c1ccc(S(=O)(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: WWNVCVAKEYMCET-PKTZIBPZSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human muscarinic acetylcholine receptor M2 using [3H]N-methylscopolamine as radioligand
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 590.75, ALogP 4.2, HBA 8, HBD 1, PSA 105.41, QED 0.43
Compound (SMILES): Nc1ncnc2c1ncn2[C@H](C=O)O[C@@H](C=O)CO
InChIKey: ILMNSCQOSGKTNZ-BQBZGAKWSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitor constant against adenosine deaminase in 0.05 M sodium phosphate buffer at pH 7.0 was determined after heating to 100 degrees celsius
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 265.23, ALogP -1.32, HBA 9, HBD 2, PSA 133.22, QED 0.61
Compound (SMILES): N=C(N)c1ccc(/C=C/C=C/c2cc3cc(C(=N)N)ccc3o2)cc1
InChIKey: YXKRBIDJQNFLQU-ZPUQHVIOSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of recombinant human His-tagged PRMT1 expressed in Escherichia coli BL21 (DE3) using biotin-labeled histone H4-20 as substrate incubated for 8 mins in presence of [3H]-SAM cofactor by scintillation proximity assay
Measurement: IC50 = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 330.39, ALogP 3.73, HBA 3, HBD 4, PSA 112.88, QED 0.32
Compound (SMILES): N=C(N)c1ccc(NC(=O)c2cc3cc(C(=N)N)ccc3o2)cc1
InChIKey: FZCXJPKKCJYROY-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of recombinant human His-tagged PRMT1 expressed in Escherichia coli BL21 (DE3) using biotin-labeled histone H4-20 as substrate incubated for 8 mins in presence of [3H]-SAM cofactor by scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.34, ALogP 2.25, HBA 4, HBD 5, PSA 141.98, QED 0.37
Compound (SMILES): c1cc(C2=NCCN2)ccc1Oc1ccc(-c2cc3ccc(C4=NCCN4)cc3[nH]2)cc1
InChIKey: TWSUYVHDYBVBRD-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum toxin BoNT/A light chain by HPLC-based assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 421.5, ALogP 4.33, HBA 5, HBD 3, PSA 73.8, QED 0.45
Compound (SMILES): C[C@@H]1CN(C2CCN(C(=O)c3ccccc3COC(=O)c3ccccc3)CC2)CCN1[C@@H](C)c1ccc(S(=O)(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: FRZUCMHFCDFAEM-WDYNHAJCSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human muscarinic acetylcholine receptor M2 using [3H]N-methylscopolamine as radioligand
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 709.87, ALogP 5.98, HBA 9, HBD 0, PSA 105.69, QED 0.19
Compound (SMILES): C[C@@H]1CN(C2CCN(C(=O)c3ccccc3Oc3ccccc3)CC2)CCN1[C@@H](C)c1ccc(S(=O)(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: KZZDDXGFZSMMEJ-IZLXSDGUSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human muscarinic acetylcholine receptor M2 using [3H]N-methylscopolamine as radioligand
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 667.83, ALogP 6.41, HBA 8, HBD 0, PSA 88.62, QED 0.21
Compound (SMILES): C[C@@H]1CN(C2CCN(C(=O)C3CC3)CC2)CCN1[C@@H](C)c1ccc(S(=O)(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: JSXOGLXIXXCDCF-RTWAWAEBSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human muscarinic acetylcholine receptor M2 using [3H]N-methylscopolamine as radioligand
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 539.7, ALogP 3.72, HBA 7, HBD 0, PSA 79.39, QED 0.55
Compound (SMILES): N=C(N)c1ccc2oc(/C=C/c3cc4cc(C(=N)N)ccc4o3)cc2c1
InChIKey: MBFLUZMECMTQLU-ONEGZZNKSA-N
Target: Glandular kallikrein (SINGLE PROTEIN), Sus scrofa
UniProt: P00752
Assay: Competitive reversible inhibition of porcine pancreatic kallikrein using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 180 mins by Michaelis-Menten plot analysis
Measurement: Ki = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 344.37, ALogP 3.92, HBA 4, HBD 4, PSA 126.02, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc([C@H](C)N3CCN(C4CCN(C(=O)c5ccccc5C)CC4)C[C@H]3C)cc2)c(OC)c1
InChIKey: RBFKAADMUCLFRD-FTJBHMTQSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human muscarinic acetylcholine receptor M2 using [3H]N-methylscopolamine as radioligand
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 605.8, ALogP 5.22, HBA 7, HBD 0, PSA 79.39, QED 0.35
Compound (SMILES): CC(=O)SC(C)C(=O)N(CC(=O)O)C1CCCC1
InChIKey: SFASMYYRODWTKX-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of the activity of rabbit lung Angiotensin I converting enzyme
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 273.35, ALogP 1.51, HBA 4, HBD 1, PSA 74.68, QED 0.82
Compound (SMILES): Cc1ccc(N2CC(=O)SC(C)C2=O)cc1
InChIKey: SZFMDGRCXDEKOK-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme activity in rabbit lung
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 235.31, ALogP 1.99, HBA 3, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): O=[N+]([O-])c1cccc2cccnc12
InChIKey: OQHHSGRZCKGLCY-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human N-terminal His6-tagged PDE10A2 catalytic domain expressed in Escherichia coli BL21(DE3) RIL cells using 3',5'-cGMP as substrate by colorimetric assay
Measurement: Ki = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 174.16, ALogP 2.14, HBA 3, HBD 0, PSA 56.03, QED 0.49
Compound (SMILES): CCC1CCC(CC)N1C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIKey: JYEFPZPGDOKWJK-UCIIXRRMSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus sialidase activity
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 353.42, ALogP 0.37, HBA 5, HBD 3, PSA 121.96, QED 0.66
Compound (SMILES): CC(=O)N[C@H]1[C@@H](C(=O)N2C(C)CCC2C)OC(C(=O)O)=C[C@@H]1N
InChIKey: PHYBFKLXQMCMNU-GECNWIMGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus sialidase activity
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 325.37, ALogP -0.41, HBA 5, HBD 3, PSA 121.96, QED 0.65
Compound (SMILES): CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)C(C)C)C(C)C
InChIKey: GYFYDANKVUKCLT-XWUOBKMESA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of cathepsin D.
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 484.68, ALogP 1.73, HBA 5, HBD 5, PSA 136.63, QED 0.24
Compound (SMILES): Cc1ccc2c(=O)c3cccc(CC(=O)O)c3oc2c1
InChIKey: UPGHVSRLCUIJPO-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Agonist activity at mouse STING
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 268.27, ALogP 2.88, HBA 3, HBD 1, PSA 67.51, QED 0.73
Compound (SMILES): CC(=O)SC(C)C(=O)N1C(C(=O)O)C(C)(C)SC1(C)C
InChIKey: XYRCIJOHOZMEBP-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of the activity of rabbit lung Angiotensin I converting enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.45, ALogP 2.2, HBA 5, HBD 1, PSA 74.68, QED 0.86
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(C(=O)O)nc1
InChIKey: WSXGAKBNKNJQNM-UHFFFAOYSA-N
Target: Transmembrane prolyl 4-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXG6
Assay: Inhibition of prolyl 4-hydroxylase activity by an indirect assay
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 272.26, ALogP 2.04, HBA 4, HBD 2, PSA 88.52, QED 0.89
Compound (SMILES): COc1cccc(-c2ccc3c4c2O[C@H]2c5[nH]c6ccccc6c5C[C@@]5(O)[C@@H](C3)N(CC3CC3)CC[C@]425)c1
InChIKey: YTLGAZWZLBXUKJ-OUDZLNJNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was tested for its ability to displace [3H]DADLE from delta receptor in rat brain.
Measurement: Ki > 6667 nM (pChEMBL 5.176000118255615)
Descriptors: MW 504.63, ALogP 5.54, HBA 4, HBD 2, PSA 57.72, QED 0.38
Compound (SMILES): COc1ccc2c(c1)C(O)(CNCC1CCN(CCNS(=O)(=O)c3cccc4ccccc34)CC1)CCC2
InChIKey: HROMPGSHGXAFBQ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of 125 I-PYY binding to human Neuropeptide Y receptor type 5
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 537.73, ALogP 3.65, HBA 6, HBD 3, PSA 90.9, QED 0.37
Compound (SMILES): CCN(CCCCC1CCN(CC(=O)N2c3ccccc3C(=O)N(C(=O)c3ccc(F)cc3)c3ccccc32)CC1)C(=O)c1ccc(F)cc1
InChIKey: MBPOELUZVMXXFK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Tested in vitro for the binding affinity against muscarinic receptor subtype 1 (M1)
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 678.78, ALogP 7.47, HBA 5, HBD 0, PSA 81.24, QED 0.13
Compound (SMILES): O=C(Nc1ccc(C(=O)O)nc1)c1ccc(F)cc1
InChIKey: NFCMOWXXMDNSCO-UHFFFAOYSA-N
Target: Transmembrane prolyl 4-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXG6
Assay: Inhibition of prolyl 4-hydroxylase activity by an indirect assay
Measurement: IC50 = 51200 nM (pChEMBL 4.289999961853027)
Descriptors: MW 260.22, ALogP 2.17, HBA 3, HBD 2, PSA 79.29, QED 0.89
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(C(=O)O)nc2)cc1
InChIKey: PSYFSZDDGZTGKP-UHFFFAOYSA-N
Target: Transmembrane prolyl 4-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXG6
Assay: Inhibition of prolyl 4-hydroxylase activity by an indirect assay
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 286.29, ALogP 2.43, HBA 4, HBD 2, PSA 88.52, QED 0.88
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(C(=O)O)nc2)cc1
InChIKey: ODKXFUWROYBWKC-UHFFFAOYSA-N
Target: Transmembrane prolyl 4-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXG6
Assay: Inhibition of prolyl 4-hydroxylase activity by an indirect assay
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 256.26, ALogP 2.34, HBA 3, HBD 2, PSA 79.29, QED 0.88
Compound (SMILES): O=C(Nc1ccc(C(=O)O)nc1)c1ccc(Cl)cc1
InChIKey: QLZWPNBUSGGRMI-UHFFFAOYSA-N
Target: Transmembrane prolyl 4-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXG6
Assay: Inhibition of prolyl 4-hydroxylase activity by an indirect assay
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 276.68, ALogP 2.69, HBA 3, HBD 2, PSA 79.29, QED 0.9
Compound (SMILES): CCc1cc(-c2ccccc2)c(O)cc1OCCCCCC(C)(C)c1nn[nH]n1
InChIKey: MVSKTWOZMAWHTI-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Negative logarithm of affinity for leukotriene B4 (LTB4) receptor on guinea pig lung membranes
Measurement: Ki = 3.467 nM (pChEMBL 8.460000038146973)
Descriptors: MW 394.52, ALogP 5.05, HBA 5, HBD 2, PSA 83.92, QED 0.47
Compound (SMILES): O=[N+]([O-])c1cccc2c([N+](=O)[O-])cccc12
InChIKey: ZUTCJXFCHHDFJS-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 218.17, ALogP 2.66, HBA 4, HBD 0, PSA 86.28, QED 0.57
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)O)O[C@H]1C(=O)N(CCc1ccccc1)CC(=O)O
InChIKey: JDDODTKYXPWGDJ-IAOVAPTHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of influenza B virus sialidase activity 
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 405.41, ALogP -0.66, HBA 6, HBD 4, PSA 159.26, QED 0.44
Compound (SMILES): COc1ccc2c(c1)CC(NCC1CCN(C(=O)CNS(=O)(=O)c3cccc4ccccc34)CC1)CCC2
InChIKey: ZVBJWFWKWBILEQ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of 125 I-PYY binding to human Neuropeptide Y receptor type 5
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 535.71, ALogP 3.9, HBA 5, HBD 2, PSA 87.74, QED 0.43
Compound (SMILES): CCCc1nc2ccc(C(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C2CC2)cc1
InChIKey: FYZHNHNZEAXWTL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro displacement of 125I-[Sar1, Ile8] from AT1 receptors in rabbit aorta membrane
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 543.69, ALogP 5.4, HBA 6, HBD 1, PSA 98.13, QED 0.3
Compound (SMILES): Cc1ccc2c(c1)C=C(CC1CN=CN1)CC2
InChIKey: CARKHHAGVCVTHK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity was determined against serotonin reuptake site of rat in presence of [3H]paroxetine radioligand
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 226.32, ALogP 2.71, HBA 2, HBD 1, PSA 24.39, QED 0.82
Compound (SMILES): CC(C)CS(=O)(=O)c1cccc(OS(C)(=O)=O)n1
InChIKey: FVNMINQJTGPNFQ-UHFFFAOYSA-N
Target: Ace-orthologous acetylcholinesterase (SINGLE PROTEIN), Nephotettix cincticeps
UniProt: Q9NJH6
Assay: Inhibition of drug-susceptible Nephotettix cincticeps Ageo (green rice leafhopper) acetylcholinesterase
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 293.37, ALogP 0.85, HBA 6, HBD 0, PSA 90.4, QED 0.75
Compound (SMILES): COP(=O)(OC)C(O)C(Cl)(Cl)Cl
InChIKey: NFACJZMKEDPNKN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 257.44, ALogP 2.16, HBA 4, HBD 1, PSA 55.76, QED 0.62
Compound (SMILES): CCc1cc(-c2ccc(OC)cc2)c(O)cc1OCCCCCC(C)(C)c1nn[nH]n1
InChIKey: UMCVBCSSWUMWQX-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Negative logarithm of affinity for leukotriene B4 (LTB4) receptor on guinea pig lung membranes
Measurement: Ki = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 424.55, ALogP 5.06, HBA 6, HBD 2, PSA 93.15, QED 0.42
Compound (SMILES): CCNCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1
InChIKey: CKABNURNABKRSF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Tested in vitro for the binding affinity against muscarinic receptor subtype 1 (M1)
Measurement: Ki = 6.98 nM (pChEMBL 8.15999984741211)
Descriptors: MW 434.58, ALogP 4.41, HBA 4, HBD 2, PSA 64.68, QED 0.6
Compound (SMILES): COc1ccc2c(c1)C(O)(CNCC1CCN(CCNS(=O)(=O)c3cccc(C)c3)CC1)CCC2
InChIKey: BVNIEVHIBYBKAV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of 125 I-PYY binding to human Neuropeptide Y receptor type 5
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 501.69, ALogP 2.81, HBA 6, HBD 3, PSA 90.9, QED 0.46
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(C(=O)O)nc1
InChIKey: OJKIZXCRAFZAAN-UHFFFAOYSA-N
Target: Transmembrane prolyl 4-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXG6
Assay: Inhibition of prolyl 4-hydroxylase activity by an indirect assay
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 260.22, ALogP 2.17, HBA 3, HBD 2, PSA 79.29, QED 0.89
Compound (SMILES): CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NCC(=O)C(C)(C)C)C(C)C
InChIKey: MRCPLWBGKWGAHL-CIEVZJJWSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: The compound was tested for inhibition of carboxyl protease (pepsin) inhibition
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 512.74, ALogP 2.16, HBA 6, HBD 5, PSA 136.63, QED 0.21
Compound (SMILES): CC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1CCC(=O)Nc2ccc(cc2)C[C@@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCN=C(N)N)NC1=O
InChIKey: CHIVOXUANDKJGS-MDPQLUMVSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Competitive radioligand binding assay, in human HEK293 cells stably transfected with the rat Gonadotropin-releasing hormone receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1337.93
Compound (SMILES): CC(=C\C(=O)O)/C(=C/CCc1ccc(C23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)c(O)c1)c1cccc(C(=O)O)c1
InChIKey: BUERRQGWQZXDOG-JBVROQKXSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Compound was measured for the inhibition of human platelet PLA2 (HP-PLA2)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 486.61, ALogP 6.61, HBA 3, HBD 3, PSA 94.83, QED 0.29
Compound (SMILES): COc1ccc2c(c1)CC(CNC(=O)C1CCN(C(=O)Cn3c(=O)sc4ccc(Cl)cc43)CC1)CCC2
InChIKey: SQUQYFMENMXUQP-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of 125 I-PYY binding to human Neuropeptide Y receptor type 5
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 542.1, ALogP 4.28, HBA 6, HBD 1, PSA 80.64, QED 0.47
Compound (SMILES): O=C(Nc1ccccc1F)c1ccc(C(=O)O)nc1
InChIKey: FVIYIKVZFFBEFA-UHFFFAOYSA-N
Target: Transmembrane prolyl 4-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXG6
Assay: Inhibition of prolyl 4-hydroxylase activity by an indirect assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 260.22, ALogP 2.17, HBA 3, HBD 2, PSA 79.29, QED 0.89
Compound (SMILES): Oc1cccc(-c2ccc3c4c2O[C@H]2c5[nH]c6ccccc6c5C[C@@]5(O)[C@@H](C3)N(CC3CC3)CC[C@]425)c1
InChIKey: RYVAAONGSGXIGR-SSHYCOHZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was tested for its ability to displace [3H]DADLE from delta receptor in rat brain.
Measurement: Ki = 1605 nM (pChEMBL 5.789999961853027)
Descriptors: MW 490.6, ALogP 5.24, HBA 4, HBD 3, PSA 68.72, QED 0.37
Compound (SMILES): C1=NCC(CC2=Cc3ccccc3C2)N1
InChIKey: GUPWRPLQLXQSFV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity was determined against serotonin reuptake site of rat in presence of [3H]paroxetine radioligand
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 198.27, ALogP 2.02, HBA 2, HBD 1, PSA 24.39, QED 0.77
Compound (SMILES): CC1(C)CC(CC2CN=CN2)=Cc2ccccc21
InChIKey: VUEUPAZWNIDHOX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity was determined against serotonin reuptake site of rat in presence of [3H]paroxetine radioligand
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 240.35, ALogP 3.14, HBA 2, HBD 1, PSA 24.39, QED 0.84
Compound (SMILES): C1=NC(CC2CCc3ccccc3O2)CN1
InChIKey: AGDPTWNZMXTMAR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity was determined against serotonin reuptake site of rat in presence of [3H]paroxetine radioligand
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 216.28, ALogP 1.77, HBA 3, HBD 1, PSA 33.62, QED 0.82
Compound (SMILES): CCc1cc(-c2cccc(C)c2)c(O)cc1OCCCCCC(C)(C)c1nn[nH]n1
InChIKey: NLWXFZITBNGDOQ-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Negative logarithm of affinity for leukotriene B4 (LTB4) receptor on guinea pig lung membranes
Measurement: Ki = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 408.55, ALogP 5.36, HBA 5, HBD 2, PSA 83.92, QED 0.44
Compound (SMILES): CCc1cc(-c2ccc(F)cc2)c(O)cc1OCCCCCC(C)(C)c1nn[nH]n1
InChIKey: BINFRXDFCQKKEV-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Negative logarithm of affinity for leukotriene B4 (LTB4) receptor on guinea pig lung membranes
Measurement: Ki = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 412.51, ALogP 5.19, HBA 5, HBD 2, PSA 83.92, QED 0.45
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)c2cc(-c3ccccc3)sc2C(=O)O)c(C)c1
InChIKey: CRSZSCVRNCJSPS-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: In vitro inhibition of Hepatitis C polymerase.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 401.51, ALogP 4.56, HBA 4, HBD 1, PSA 74.68, QED 0.68
Compound (SMILES): O[C@@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c(-c5ccco5)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: GIRHPTYKUIOUEX-QVDUQQMDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was tested for its ability to displace [3H]DADLE from delta receptor in rat brain.
Measurement: Ki = 959 nM (pChEMBL 6.019999980926514)
Descriptors: MW 464.57, ALogP 5.13, HBA 4, HBD 2, PSA 61.63, QED 0.44
Compound (SMILES): NC1=NC(CC2=Cc3ccccc3CC2)CO1
InChIKey: BNCBCRBRCBDEDS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity was determined against serotonin reuptake site of rat in presence of [3H]paroxetine radioligand
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 228.29, ALogP 2.12, HBA 3, HBD 1, PSA 47.61, QED 0.84
Compound (SMILES): CSC[C@H](NC(=O)COc1cccc2cnccc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC[C@H]1C(=O)NC(C)(C)C
InChIKey: NJBBLOIWMSYVCQ-VZTVMPNDSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 667.85, ALogP 2.37, HBA 9, HBD 4, PSA 149.96, QED 0.22
Compound (SMILES): Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]ccc2c1
InChIKey: LJKDPVVOUWUHCQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of Thrombin
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 415.5, ALogP 3, HBA 5, HBD 3, PSA 91.81, QED 0.41
Compound (SMILES): Cc1cnc(NCCc2ccccn2)c(=O)n1CC(=O)NCc1ccc2[nH]ccc2c1
InChIKey: MDTMQDZZOREKQA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of Thrombin
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 416.49, ALogP 2.4, HBA 6, HBD 3, PSA 104.7, QED 0.41
Compound (SMILES): N=C(N)c1ccc2cc(/C=C/c3cc4ccc(C(=N)N)cc4o3)oc2c1
InChIKey: PQHKLTGAARTLSP-AATRIKPKSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of recombinant human His-tagged PRMT1 expressed in Escherichia coli BL21 (DE3) using biotin-labeled histone H4-20 as substrate incubated for 8 mins in presence of [3H]-SAM cofactor by scintillation proximity assay
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 344.37, ALogP 3.92, HBA 4, HBD 4, PSA 126.02, QED 0.33
Compound (SMILES): O=[N+]([O-])c1ccc(Cl)c(Cl)c1
InChIKey: NTBYINQTYWZXLH-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 192, ALogP 2.9, HBA 2, HBD 0, PSA 43.14, QED 0.51
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccc(C(=O)O)nc1
InChIKey: XBCVRJGJEAYUMM-UHFFFAOYSA-N
Target: Transmembrane prolyl 4-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXG6
Assay: Inhibition of prolyl 4-hydroxylase activity by an indirect assay
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 276.68, ALogP 2.69, HBA 3, HBD 2, PSA 79.29, QED 0.9
Compound (SMILES): O=C(Nc1ccccc1Cl)c1ccc(C(=O)O)nc1
InChIKey: GXOFEVVVILETIA-UHFFFAOYSA-N
Target: Transmembrane prolyl 4-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXG6
Assay: Inhibition of prolyl 4-hydroxylase activity by an indirect assay
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 276.68, ALogP 2.69, HBA 3, HBD 2, PSA 79.29, QED 0.9
Compound (SMILES): COc1ccc2c(c1)C(O)(CNC(=O)C1CCN(C(=O)Cn3c(=O)sc4ccc(Cl)cc43)CC1)CCC2
InChIKey: AWRSRAVGHHYUAZ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of 125 I-PYY binding to human Neuropeptide Y receptor type 5
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 544.07, ALogP 3.3, HBA 7, HBD 2, PSA 100.87, QED 0.5
Compound (SMILES): COc1ccc2c(c1)C(O)(CNCC1CCN(C(=O)Cn3c(=O)sc4ccc(Cl)cc43)CC1)CCC2
InChIKey: JMUHYSMWZVHDNS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of 125 I-PYY binding to human Neuropeptide Y receptor type 5
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 530.09, ALogP 3.78, HBA 7, HBD 2, PSA 83.8, QED 0.49
Compound (SMILES): Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2nccn2c1
InChIKey: QARABYRKGZNAQC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of Thrombin
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 416.49, ALogP 2.17, HBA 7, HBD 2, PSA 93.32, QED 0.46
Compound (SMILES): N=C(N)c1ccc2oc(/C=C/c3cc4ccc(C(=N)N)cc4o3)cc2c1
InChIKey: RCEZZPPPWUYDBV-SNAWJCMRSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of recombinant human His-tagged PRMT1 expressed in Escherichia coli BL21 (DE3) using biotin-labeled histone H4-20 as substrate incubated for 8 mins in presence of [3H]-SAM cofactor by scintillation proximity assay
Measurement: IC50 = 34700 nM (pChEMBL 4.460000038146973)
Descriptors: MW 344.37, ALogP 3.92, HBA 4, HBD 4, PSA 126.02, QED 0.33
Compound (SMILES): CCCCCCCCCCOc1ccc(/C=C(C(/C)=C/C(=O)O)\c2cccc(C(=O)O)c2)cc1
InChIKey: DXBQGQLQFJQGCD-NTTDJHBSSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Compound was measured for the inhibition of human platelet PLA2 (HP-PLA2)
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 464.6, ALogP 7.48, HBA 3, HBD 2, PSA 83.83, QED 0.12
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)CNC(=O)CNC(=O)[C@H](N)C(C)(C)SSC[C@@H](C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: RGCFJZZTHIGGDJ-UHZMXWKHSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Binding affinity against integrin alpha v-beta5 in enzyme linked immunosorbent assay (ELISA)
Measurement: IC50 = 5270 nM (pChEMBL 5.28000020980835)
Descriptors: MW 1170.35
Compound (SMILES): Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1cc2cc[nH]c2cn1
InChIKey: XNRCIHFSXZHLHE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of Thrombin
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 416.49, ALogP 2.4, HBA 6, HBD 3, PSA 104.7, QED 0.41
Compound (SMILES): Cc1cnc(NCCc2ccccn2)c(=O)n1CC(=O)NCc1ccc2[nH]ccc2n1
InChIKey: YXJCXONTCJFUIY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of Thrombin
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 417.47, ALogP 1.79, HBA 7, HBD 3, PSA 117.59, QED 0.4
Compound (SMILES): Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]ccc2n1
InChIKey: QRGDNHLJRQSUMJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of Thrombin
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 416.49, ALogP 2.4, HBA 6, HBD 3, PSA 104.7, QED 0.41
Compound (SMILES): C=Cc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: JKBOCGBMQDHFHI-CSZVXOJQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was tested for its ability to displace [3H]DADLE from delta receptor in rat brain.
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 424.54, ALogP 4.51, HBA 3, HBD 2, PSA 48.49, QED 0.65
Compound (SMILES): CN(C)c1ccc(NC(=O)c2ccc(C(=O)O)nc2)cc1
InChIKey: QTZIPLQCOPNOFC-UHFFFAOYSA-N
Target: Transmembrane prolyl 4-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXG6
Assay: Inhibition of prolyl 4-hydroxylase activity by an indirect assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 285.3, ALogP 2.1, HBA 4, HBD 2, PSA 82.53, QED 0.9
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc(C(=O)O)nc2)cc1
InChIKey: YJRFSGBALGYJAS-UHFFFAOYSA-N
Target: Transmembrane prolyl 4-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXG6
Assay: Inhibition of prolyl 4-hydroxylase activity by an indirect assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 286.29, ALogP 2.43, HBA 4, HBD 2, PSA 88.52, QED 0.88
Compound (SMILES): CCOc1ccccc1NC(=O)c1ccc(C(=O)O)nc1
InChIKey: IZHKINDOSPHFGJ-UHFFFAOYSA-N
Target: Transmembrane prolyl 4-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXG6
Assay: Inhibition of prolyl 4-hydroxylase activity by an indirect assay
Measurement: IC50 = 32900 nM (pChEMBL 4.480000019073486)
Descriptors: MW 286.29, ALogP 2.43, HBA 4, HBD 2, PSA 88.52, QED 0.88
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)O)O[C@H]1C(=O)N1CCCC1
InChIKey: YFSBDINKKSWHPG-JMJZKYOTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus sialidase activity
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 297.31, ALogP -1.19, HBA 5, HBD 3, PSA 121.96, QED 0.6
Compound (SMILES): O=[N+]([O-])c1c2ccccc2cc2ccccc12
InChIKey: LSIKFJXEYJIZNB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 223.23, ALogP 3.9, HBA 2, HBD 0, PSA 43.14, QED 0.36
Compound (SMILES): O=[N+]([O-])c1ccc(Cl)cc1Cl
InChIKey: QUIMTLZDMCNYGY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 192, ALogP 2.9, HBA 2, HBD 0, PSA 43.14, QED 0.51
Compound (SMILES): O=C(NS(=O)(=O)c1cccc2ccccc12)c1ccc(C(=O)O)nc1
InChIKey: PHXYQSJRAGUHAI-UHFFFAOYSA-N
Target: Transmembrane prolyl 4-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXG6
Assay: Inhibition of prolyl 4-hydroxylase
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 356.36, ALogP 2.05, HBA 5, HBD 2, PSA 113.43, QED 0.74
Compound (SMILES): O=C(NS(=O)(=O)Cc1ccccc1)c1ccc(C(=O)O)nc1
InChIKey: KEMFMZALPGJEFG-UHFFFAOYSA-N
Target: Transmembrane prolyl 4-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXG6
Assay: Inhibition of prolyl 4-hydroxylase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 320.33, ALogP 1.04, HBA 5, HBD 2, PSA 113.43, QED 0.85
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1)c1ccc(C(=O)O)nc1
InChIKey: VXCNNKUETLEVAO-UHFFFAOYSA-N
Target: Transmembrane prolyl 4-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXG6
Assay: Inhibition of prolyl 4-hydroxylase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 306.3, ALogP 0.9, HBA 5, HBD 2, PSA 113.43, QED 0.87
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(C(=O)O)nc1
InChIKey: BPRGBQZULPRVMV-UHFFFAOYSA-N
Target: Transmembrane prolyl 4-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXG6
Assay: Inhibition of prolyl 4-hydroxylase activity by an indirect assay
Measurement: IC50 = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 242.23, ALogP 2.03, HBA 3, HBD 2, PSA 79.29, QED 0.86
Compound (SMILES): Cc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: HNCUVZVXDCZORK-NVSKSXHLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was tested for its ability to displace [3H]DADLE from delta receptor in rat brain.
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 412.53, ALogP 4.18, HBA 3, HBD 2, PSA 48.49, QED 0.66
Compound (SMILES): C1=NCC(CC2COc3ccccc3O2)N1
InChIKey: XASXBQFKHVVYHY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity was determined against serotonin reuptake site of rat in presence of [3H]paroxetine radioligand
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 218.26, ALogP 1.22, HBA 4, HBD 1, PSA 42.85, QED 0.81
Compound (SMILES): C1=NCC(CC2=Cc3ccccc3OC2)N1
InChIKey: AHXKOBNBPUNQDW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity was determined against serotonin reuptake site of rat in presence of [3H]paroxetine radioligand
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 214.27, ALogP 1.85, HBA 3, HBD 1, PSA 33.62, QED 0.81
Compound (SMILES): CC1CSC(=O)CN(C2CCCC2)C1=O
InChIKey: AYSALTYZLDDUNG-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme activity in rabbit lung
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 227.33, ALogP 1.67, HBA 3, HBD 0, PSA 37.38, QED 0.68
Compound (SMILES): CCCN(CCc1cccc(-c2ccccc2)c1)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIKey: GOWBQXLGPORSCM-QPTUXGOLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus sialidase activity
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 465.55, ALogP 2.33, HBA 5, HBD 3, PSA 121.96, QED 0.52
Compound (SMILES): CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C
InChIKey: OUWLUUSDBBECSH-XWUOBKMESA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of cathepsin D.
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 500.68, ALogP 2.09, HBA 6, HBD 5, PSA 145.86, QED 0.23
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(-c3ccccc3)sc2C(=O)O)c(C)c1
InChIKey: RDJAWWYVMFGZHT-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition of HCV NS5B polymerase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 387.48, ALogP 4.53, HBA 4, HBD 2, PSA 83.47, QED 0.67
Compound (SMILES): CC(C)N(C(=O)C1CCCCC1)c1cc(-c2ccccc2)sc1C(=O)O
InChIKey: JODZOJIVVZXQBC-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: In vitro inhibition of Hepatitis C polymerase.
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 371.5, ALogP 5.44, HBA 3, HBD 1, PSA 57.61, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)N(C)c2cc(-c3ccccc3)sc2C(=O)O)cc1
InChIKey: JGZPYYREBSYWHY-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: In vitro inhibition of Hepatitis C polymerase.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 351.43, ALogP 4.7, HBA 3, HBD 1, PSA 57.61, QED 0.74
Compound (SMILES): O=C(O)c1ccc(OCc2ccccc2)cn1
InChIKey: FQSOASDQLNSXJQ-UHFFFAOYSA-N
Target: Transmembrane prolyl 4-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXG6
Assay: Inhibition of prolyl 4-hydroxylase activity by an indirect assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 229.24, ALogP 2.36, HBA 3, HBD 1, PSA 59.42, QED 0.87
Compound (SMILES): Cc1ccc(C(=O)N(c2cc(-c3ccccc3)sc2C(=O)O)C(C)C)cc1
InChIKey: LRHXIDOGMBZJFN-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: In vitro inhibition of Hepatitis C polymerase.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 379.48, ALogP 5.48, HBA 3, HBD 1, PSA 57.61, QED 0.64
Compound (SMILES): CCN(C(=O)c1ccc(C)cc1)c1cc(-c2ccccc2)sc1C(=O)O
InChIKey: IDKCAQJAGNTIHF-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: In vitro inhibition of Hepatitis C polymerase.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 365.45, ALogP 5.09, HBA 3, HBD 1, PSA 57.61, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)N(C)c2cc(-c3ccccc3)sc2C(=O)O)c(C)c1
InChIKey: ZHZVLXKMEIGIBV-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: In vitro inhibition of Hepatitis C polymerase.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 365.45, ALogP 5.01, HBA 3, HBD 1, PSA 57.61, QED 0.71
Compound (SMILES): CC(=O)NC1CC(=O)NC(C(=O)N[C@H]2CC(=O)NC(C(=O)O)CNC(=O)[C@@H]3CCCN3C(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)C(Cc3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O)CCCCNC(=O)[C@@H](Cc2ccc(Cl)cc2)NC1=O
InChIKey: WSTXSDSPBYUGGO-OGMORUQDSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Competitive radioligand binding assay for rat Gonadotropin-releasing hormone receptor cells stably transfected in human HEK293
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 1376.97
Compound (SMILES): Fc1ccc2c(c1)C=C(CC1CN=CN1)CC2
InChIKey: WWUPWXOAAVDTKR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity was determined against serotonin reuptake site of rat in presence of [3H]paroxetine radioligand
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 230.29, ALogP 2.55, HBA 2, HBD 1, PSA 24.39, QED 0.83
Compound (SMILES): Cc1cccc2c1C=C(CC1CN=CN1)CC2
InChIKey: RCVCPNOVWAAUOC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity was determined against serotonin reuptake site of rat in presence of [3H]paroxetine radioligand
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 226.32, ALogP 2.71, HBA 2, HBD 1, PSA 24.39, QED 0.82
Compound (SMILES): COc1cccc2c1C=C(CC1CN=CN1)CC2
InChIKey: OMVHNYLXKNAIID-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity was determined against serotonin reuptake site of rat in presence of [3H]paroxetine radioligand
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 242.32, ALogP 2.42, HBA 3, HBD 1, PSA 33.62, QED 0.88
Compound (SMILES): Fc1cccc2c1C=C(CC1CN=CN1)CC2
InChIKey: WPIIASRYSZGPAA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity was determined against serotonin reuptake site of rat in presence of [3H]paroxetine radioligand
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 230.29, ALogP 2.55, HBA 2, HBD 1, PSA 24.39, QED 0.83
Compound (SMILES): CCCCc1nc2ccc(C(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: ASNQSZJOFVXRRJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro displacement of 125I-[Sar1, Ile8] from AT1 receptors in rabbit aorta membrane
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 593.75, ALogP 6.7, HBA 6, HBD 1, PSA 98.13, QED 0.19
Compound (SMILES): CCCCc1nc2ccc(C(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C2(C)CC2)cc1
InChIKey: MRNHPVCRZIKMQD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro displacement of 125I-[Sar1, Ile8] from AT1 receptors in rabbit aorta membrane
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 571.74, ALogP 6.18, HBA 6, HBD 1, PSA 98.13, QED 0.25
Compound (SMILES): CCCCc1nc2ccc(C(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)CCCCCN)cc1
InChIKey: APDGVEGUUYCZSS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro displacement of 125I-[Sar1, Ile8] from AT1 receptors in rabbit aorta membrane
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 602.8, ALogP 5.9, HBA 7, HBD 2, PSA 124.15, QED 0.17
Compound (SMILES): CCCc1nc2ccc(C(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)CCCCC(=O)O)cc1
InChIKey: ABSJDIWFRVISBD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro displacement of 125I-[Sar1, Ile8] from AT1 receptors in rabbit aorta membrane
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 603.74, ALogP 5.64, HBA 7, HBD 2, PSA 135.43, QED 0.19
Compound (SMILES): C[C@H](NCS)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: BXNQYLSIYOLODO-BQBZGAKWSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against Angiotensin I converting enzyme
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 232.31, ALogP -0.07, HBA 4, HBD 3, PSA 69.64, QED 0.47
Compound (SMILES): C[C@@](N)(Cc1cn(C(=O)OC2C3CC4CC(C3)CC2C4)c2ccccc12)C(=O)NC[C@H](NC(=O)CCC(=O)O)c1ccccc1
InChIKey: IBAJNDBMJZHILE-BPRKCTTGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity against Cholecystokinin type B receptor
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 614.74, ALogP 4.55, HBA 7, HBD 4, PSA 152.75, QED 0.25
Compound (SMILES): Cc1ccc(C(=O)N(C)c2cc(-c3ccccc3)sc2C(=O)O)cc1C
InChIKey: INYPMETVMFIKDH-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: In vitro inhibition of Hepatitis C polymerase.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 365.45, ALogP 5.01, HBA 3, HBD 1, PSA 57.61, QED 0.71
Compound (SMILES): N=C(N)c1ccc2oc(-c3ccc(N)cc3)cc2c1
InChIKey: JFAQOOBELVSFLA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Competitive reversible inhibition of bovine thrombin using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 40 mins by Michaelis-Menten plot analysis
Measurement: Ki = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 251.29, ALogP 2.97, HBA 3, HBD 3, PSA 89.03, QED 0.37
Compound (SMILES): CCCN(CCc1ccccc1OC)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIKey: XISPDBALALKGMY-KFKAGJAMSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus sialidase activity
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 419.48, ALogP 0.68, HBA 6, HBD 3, PSA 131.19, QED 0.54
Compound (SMILES): Cc1ccccc1S(=O)(=O)Nc1cc(-c2ccc(S(C)(=O)=O)cc2)sc1C(=O)O
InChIKey: DQDZZXKMHJAUQM-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition of HCV NS5B polymerase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 451.55, ALogP 3.63, HBA 6, HBD 2, PSA 117.61, QED 0.59
Compound (SMILES): CC(=O)c1ccc(-c2cc(NS(=O)(=O)c3ccccc3C)c(C(=O)O)s2)cc1
InChIKey: GZABBCGORNZLBS-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition of HCV NS5B polymerase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 415.49, ALogP 4.43, HBA 5, HBD 2, PSA 100.54, QED 0.58