lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(OCN1C(=O)c2ccccc2S1(=O)=O)c1c(Cl)cccc1Cl
InChIKey: BICFHPJPQCDSDL-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition constant of human leukocyte elastase.
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 386.21, ALogP 2.95, HBA 5, HBD 0, PSA 80.75, QED 0.76
Compound (SMILES): CCOc1cc(OC)cc2c1C(=O)N(COC(=O)c1c(Cl)ccc(OCCN3CCOCC3)c1Cl)S2(=O)=O
InChIKey: LLGNQIUQWMJFDK-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of Human Leukocyte Elastase (HLE) as apparent binding constant (kreact/kinact)
Measurement: Ki = 0.022 nM (pChEMBL 10.65999984741211)
Descriptors: MW 589.45, ALogP 3.07, HBA 10, HBD 0, PSA 120.91, QED 0.38
Compound (SMILES): N[C@@H](CO)C(=O)O
InChIKey: MTCFGRXMJLQNBG-REOHCLBHSA-N
Target: Glutathione hydrolase 1 proenzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07314
Assay: Inhibition of Rattus norvegicus Wistar (rat) rat Gamma-glutamyltranspeptidase using L-gamma-glutamyl-p-nitroanilide as substrate incubated for 15 min prior to substrate addition by spectrophotometric analysis
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 105.09, ALogP -1.61, HBA 3, HBD 3, PSA 83.55, QED 0.39
Compound (SMILES): C/C=C(\NC(=O)CCCCCCCCC(=O)O)C(=O)O
InChIKey: UIXQJLZLHYAFDZ-FUQNDXKWSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 285.34, ALogP 2.3, HBA 3, HBD 3, PSA 103.7, QED 0.4
Compound (SMILES): C/C=C(\NC(=O)CCC)C(=O)O
InChIKey: GPLWHCWTPKRTOZ-XQRVVYSFSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 171.2, ALogP 0.89, HBA 2, HBD 2, PSA 66.4, QED 0.62
Compound (SMILES): C/C=C(\NC(=O)C1CCCCCC1)C(=O)O
InChIKey: HFNXJZJSMNTIME-SGAXSIHGSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 225.29, ALogP 2.06, HBA 2, HBD 2, PSA 66.4, QED 0.57
Compound (SMILES): O=C(/C=C/c1ccc(OCc2ccc3ccccc3n2)cc1)c1cc(-c2nn[nH]n2)ccc1O
InChIKey: RQGVZKQWFKFPHB-NTUHNPAUSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibition of LTD4-induced increase of calcium level treated 30 mins before LTD4 challenge
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 449.47, ALogP 4.6, HBA 7, HBD 2, PSA 113.88, QED 0.28
Compound (SMILES): CNC(=O)Oc1cccc2c1OC[C@@H]1CCN(C)[C@H]21
InChIKey: UKFCIGJAJAIROZ-CABZTGNLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against acetylcholinesterase in human erythrocytes
Measurement: IC50 = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 262.31, ALogP 1.79, HBA 4, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@@H]1[C@@H](CCN1C)CO2
InChIKey: ZHSORBYPJBKFAV-ZANVPECISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against acetylcholinesterase in human erythrocytes
Measurement: IC50 = 16218.1 nM (pChEMBL 4.789999961853027)
Descriptors: MW 262.31, ALogP 1.79, HBA 4, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): CN1CC[C@H]2COc3c(O)cccc3[C@H]21
InChIKey: QRBVXHWNCSOPKB-KWQFWETISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against acetylcholinesterase in human erythrocytes
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 205.26, ALogP 1.78, HBA 3, HBD 1, PSA 32.7, QED 0.7
Compound (SMILES): C/C=C(\NC(=O)C1CC1(C)CC)C(=O)O
InChIKey: UOWVZRMZJRYPTL-YWEYNIOJSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 211.26, ALogP 1.53, HBA 2, HBD 2, PSA 66.4, QED 0.69
Compound (SMILES): CC1(C)CC1C(=O)N/C(=C\CCCCSc1ccccc1C(=O)O)C(=O)O
InChIKey: ZIAMCBMMJZRMFY-DHDCSXOGSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 391.49, ALogP 3.78, HBA 4, HBD 3, PSA 103.7, QED 0.32
Compound (SMILES): O=C(O)CN1CCCC(CS)C1=O
InChIKey: YQRNEFFCJKUMIN-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Concentration required for 50% inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 203.26, ALogP 0.24, HBA 3, HBD 2, PSA 57.61, QED 0.65
Compound (SMILES): CC1(C)CC1C(=O)N/C(=C\CCCCSCC(=O)O)C(=O)O
InChIKey: CYPICWFWZCXOLE-WDZFZDKYSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 329.42, ALogP 2.11, HBA 4, HBD 3, PSA 103.7, QED 0.42
Compound (SMILES): C/C=C(\NC(=O)CC1CCCCC1)C(=O)O
InChIKey: DRGKADGDMSSEKX-SGAXSIHGSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 225.29, ALogP 2.06, HBA 2, HBD 2, PSA 66.4, QED 0.72
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: VKJGBAJNNALVAV-UHFFFAOYSA-M
Target: Cell division protein FtsZ (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A9A6
Assay: Displacement of bis-ANS from Escherichia coli FtsZ
Measurement: Kd = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 336.37, ALogP 3.1, HBA 4, HBD 0, PSA 40.8, QED 0.67
Compound (SMILES): COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2.[Cl-]
InChIKey: RLQYRXCUPVKSAW-UHFFFAOYSA-M
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 expressed in Escherichia coli assessed as inhibition of nifedipine oxidation
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 352.41, ALogP 3.38, HBA 4, HBD 0, PSA 40.8, QED 0.68
Compound (SMILES): O=C(O)c1cccc(C(=O)/C=C/c2cccc(OCc3ccc4ccccc4n3)c2)c1O
InChIKey: KGNOOMFHDAFWMR-SDNWHVSQSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibition of LTD4-induced increase of calcium level treated 30 mins before LTD4 challenge
Measurement: IC50 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 425.44, ALogP 5.11, HBA 5, HBD 2, PSA 96.72, QED 0.32
Compound (SMILES): CC1(C)CC1C(=O)N/C(=C\CCCCCC#N)C(=O)O
InChIKey: BPNOUXHRXBQREP-WQLSENKSSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 278.35, ALogP 2.59, HBA 3, HBD 2, PSA 90.19, QED 0.53
Compound (SMILES): C/C=C(\NC(=O)CC1CCCC1)C(=O)O
InChIKey: DLUKCCSLRIZQGC-MBXJOHMKSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 211.26, ALogP 1.67, HBA 2, HBD 2, PSA 66.4, QED 0.69
Compound (SMILES): O=C(O)c1cc(Cl)c(O)c(C(=O)/C=C/c2ccc(OCc3ccc4ccccc4n3)cc2)c1
InChIKey: KRFOTWNULZGQIS-KPKJPENVSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibition of LTD4-induced increase of calcium level treated 30 mins before LTD4 challenge
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 459.89, ALogP 5.77, HBA 5, HBD 2, PSA 96.72, QED 0.27
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2nc3ccccc3o2)cc1
InChIKey: FAWFMBVZCOQNTH-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 289.32, ALogP 2.21, HBA 5, HBD 2, PSA 98.22, QED 0.72
Compound (SMILES): CC1(C)CC1C(=O)N/C(=C\CCCCS(=O)(=O)[O-])C(=O)O.[Na+]
InChIKey: IEYLCZRHRZWBOQ-OTUCAILMSA-M
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 319.38, ALogP 1.18, HBA 4, HBD 3, PSA 120.77, QED 0.35
Compound (SMILES): O=C(/C=C/c1cccc(/C=C/c2ccc3ccccc3n2)c1)c1cc(OCc2nn[nH]n2)ccc1O
InChIKey: HWJRCRHRKQMNQM-GBMJPCLJSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibition of LTD4-induced increase of calcium level treated 30 mins before LTD4 challenge
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 475.51, ALogP 5.1, HBA 7, HBD 2, PSA 113.88, QED 0.24
Compound (SMILES): Cc1cc(C(=O)O)c(O)c(C(=O)/C=C/c2cccc(/C=C/c3ccc4ccccc4n3)c2)c1
InChIKey: VZXSJDNSOOGZCG-USTLKGCXSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibition of LTD4-induced increase of calcium level treated 30 mins before LTD4 challenge
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 435.48, ALogP 6.01, HBA 4, HBD 2, PSA 87.49, QED 0.29
Compound (SMILES): CC1(C)CC1C(=O)N/C(=C\CCCCSc1ccccc1)C(=O)O
InChIKey: MTPHFQMAMCDFAH-WJDWOHSUSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 347.48, ALogP 4.08, HBA 3, HBD 2, PSA 66.4, QED 0.4
Compound (SMILES): CC1(C)CC1C(=O)N/C(=C\CCCCSCC(=O)C(=O)O)C(=O)O
InChIKey: FQOLSYDHGRECKO-WDZFZDKYSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 357.43, ALogP 1.67, HBA 5, HBD 3, PSA 120.77, QED 0.29
Compound (SMILES): CC1(C)CC1C(=O)N/C(=C\CCCCCBr)C(=O)O
InChIKey: WTVLQRGPKGVBFJ-XFFZJAGNSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 332.24, ALogP 3.07, HBA 2, HBD 2, PSA 66.4, QED 0.41
Compound (SMILES): CN(CCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O)CC(=O)O
InChIKey: OENBXXRFTBBJKB-GHXNOFRVSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 326.39, ALogP 1.3, HBA 4, HBD 3, PSA 106.94, QED 0.41
Compound (SMILES): COc1ccccc1CN(C)CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(C)Cc1ccccc1OC
InChIKey: HDAQKLAKMZNBQB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (AChE) of human erythrocytes
Measurement: IC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 666.99, ALogP 7.65, HBA 6, HBD 0, PSA 65.56, QED 0.09
Compound (SMILES): C/C=C(\NC(=O)CC1CCC1)C(=O)O
InChIKey: IVOTUVVRYIFRCY-WAPJZHGLSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 197.23, ALogP 1.28, HBA 2, HBD 2, PSA 66.4, QED 0.67
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChIKey: PCZOHLXUXFIOCF-BXMDZJJMSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Concentration required to inhibit HMG-CoA reductase by 50% was determined in Hep G2 cell line
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 404.55, ALogP 4.2, HBA 5, HBD 1, PSA 72.83, QED 0.67
Compound (SMILES): COCCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O
InChIKey: UWPYJFIAIDBSOS-WQLSENKSSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 283.37, ALogP 2.32, HBA 3, HBD 2, PSA 75.63, QED 0.5
Compound (SMILES): COC(=O)CCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O
InChIKey: SMINXZWOXFIYFV-WQLSENKSSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 311.38, ALogP 2.24, HBA 4, HBD 2, PSA 92.7, QED 0.39
Compound (SMILES): Cc1nnnn1C(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])=C(c1ccc(F)cc1)c1ccc(F)cc1.[Na+]
InChIKey: RQFZXRBHFPOWSM-QCVDVZFFSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Mus musculus
UniProt: Q01237
Assay: In vitro inhibitory activity against isolated enzyme HMG-CoA reductase
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 456.45, ALogP 2.82, HBA 7, HBD 3, PSA 121.36, QED 0.42
Compound (SMILES): CN(C)CCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O
InChIKey: MSZUPIMRROCGIL-WQLSENKSSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 282.38, ALogP 1.85, HBA 3, HBD 2, PSA 69.64, QED 0.53
Compound (SMILES): CC1(C)CC1C(=O)N/C(=C\CCCCC#N)C(=O)O
InChIKey: QSLVGKCUWGPXOP-XFFZJAGNSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 264.32, ALogP 2.2, HBA 3, HBD 2, PSA 90.19, QED 0.54
Compound (SMILES): COCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O
InChIKey: BNPQEKXTRYRHFD-XFFZJAGNSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 269.34, ALogP 1.93, HBA 3, HBD 2, PSA 75.63, QED 0.52
Compound (SMILES): O=C([O-])C[C@H](O)C[C@H](O)/C=C/C(=C(c1ccc(F)cc1)c1ccc(F)cc1)n1nnnc1-c1ccccc1.[Na+]
InChIKey: NDVOZOCTUYOZOR-VYNYPGNQSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Mus musculus
UniProt: Q01237
Assay: In vitro inhibitory activity against isolated enzyme HMG-CoA reductase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 518.52, ALogP 4.18, HBA 7, HBD 3, PSA 121.36, QED 0.27
Compound (SMILES): C/C=C(\NC(=O)C1C(C)C1(C)C)C(=O)O
InChIKey: DXGZHLKCGDFTKS-ALCCZGGFSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 211.26, ALogP 1.38, HBA 2, HBD 2, PSA 66.4, QED 0.69
Compound (SMILES): Cn1nnnc1C(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])=C(c1ccc(F)cc1)c1ccc(F)cc1.[Na+]
InChIKey: NTDIRNUKAZNMSW-QKPRLWPNSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibitory activity was measured against rat liver HMG-CoA reductase
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 456.45, ALogP 2.59, HBA 7, HBD 3, PSA 121.36, QED 0.42
Compound (SMILES): O=C(O)c1cc(Br)cc(C(=O)/C=C/c2cccc(/C=C/c3ccc4ccccc4n3)c2)c1O
InChIKey: FIJKMECDVUAIRF-BLTLMDCKSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibition of LTD4-induced increase of calcium level treated 30 mins before LTD4 challenge
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 500.35, ALogP 6.47, HBA 4, HBD 2, PSA 87.49, QED 0.23
Compound (SMILES): O=c1oc(Nc2ccccc2I)nc2cc(F)ccc12
InChIKey: LFBLTYBFHNMNLH-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: 50% inhibition of human C1r serine protease after 60 mins using Cbz-Gly-Arg-S-Bzl as substrate
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 382.13, ALogP 3.68, HBA 4, HBD 1, PSA 55.13, QED 0.69
Compound (SMILES): C=CCN1CCC2c3c(cccc3OC)CCC21
InChIKey: VRRJFCMGNMFNOE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was tested for antagonistic activity against D2 receptor from rat striatum, used [3H]raclopride as radioligand
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 243.35, ALogP 2.99, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): C=CCN1CCC2c3cccc(O)c3CC[C@@H]21
InChIKey: MHHLELSXRBTNRD-PYMCNQPYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against [3H]raclopride-labeled dopamine receptor D2 in rat striatum.
Measurement: Ki = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 229.32, ALogP 2.68, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): C=CCN1CCC2c3c(cccc3OC)CC[C@H]21
InChIKey: VRRJFCMGNMFNOE-ARLHGKGLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Mus musculus
UniProt: Q64264
Assay: Compound was evaluated for the binding affinity against [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in cloned CHO cells
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 243.35, ALogP 2.99, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CCCN1[C@H](C)CC2c3c(cccc3OC)CC[C@H]21
InChIKey: FWQJZNALGBTYNB-SULGFLJSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against [3H]raclopride-labeled dopamine receptor D2 in rat striatum
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 259.39, ALogP 3.6, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CCCN1CCC2c3c(cccc3OC)CCC21
InChIKey: HPUKPOAWHHZLIX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against [3H]raclopride-labeled dopamine receptor D2 in rat striatum.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 245.37, ALogP 3.21, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CCCN1[C@@H]2CCc3cccc(OC)c3C2C[C@@H]1C
InChIKey: FWQJZNALGBTYNB-XSDATEAUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against [3H]raclopride-labeled dopamine receptor D2 in rat striatum
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 259.39, ALogP 3.6, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): C=CCN1CCC2c3cccc(O)c3CC[C@H]21
InChIKey: MHHLELSXRBTNRD-TYZXPVIJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against [3H]raclopride-labeled dopamine receptor D2 in rat striatum.
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 229.32, ALogP 2.68, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): COc1cccc2c1C1CCN(CCc3ccccc3)[C@@H]1CC2
InChIKey: PPFLJANGUQOHFJ-MUMRKEEXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against [3H]U-86,170-labeled dopamine receptor D2 in cloned CHO cells
Measurement: Ki > 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 307.44, ALogP 4.04, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): Cc1ccc2c(=O)oc(Nc3ccccc3I)nc2c1
InChIKey: AAGGENJJHKGQRB-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: 50% inhibition of human C1r serine protease after 60 mins using Cbz-Gly-Arg-S-Bzl as substrate
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 378.17, ALogP 3.84, HBA 4, HBD 1, PSA 55.13, QED 0.69
Compound (SMILES): O=c1oc(Nc2ccccc2Br)nc2ccccc12
InChIKey: QBDWJALCXAXORI-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: 50% inhibition of human C1r serine protease after 60 mins using Cbz-Gly-Arg-S-Bzl as substrate
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 317.14, ALogP 3.69, HBA 4, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): N=C(N)Nc1ccc(C(=O)Oc2ccc3cc(C(=N)N)ccc3c2)cc1
InChIKey: MQQNFDZXWVTQEH-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibition of C1r serine protease
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 347.38, ALogP 2.65, HBA 4, HBD 5, PSA 138.07, QED 0.21
Compound (SMILES): O=c1oc(-c2ccccc2I)nc2ccccc12
InChIKey: VEBIXPCJYGGBAF-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Compound was evaluated for inhibitory activity against C1r serine protease in assay 1
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 349.13, ALogP 3.46, HBA 3, HBD 0, PSA 43.1, QED 0.63
Compound (SMILES): O=c1oc(Nc2ccccc2I)nc2cc(C(F)(F)F)ccc12
InChIKey: PBKSJCYTPFAFGU-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: 50% inhibition of human C1r serine protease after 60 mins using Cbz-Gly-Arg-S-Bzl as substrate
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 432.14, ALogP 4.56, HBA 4, HBD 1, PSA 55.13, QED 0.6
Compound (SMILES): O=c1oc(Nc2ccccc2F)nc2ccccc12
InChIKey: GNYYAKGNULJHJU-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: 50% inhibition of human C1r serine protease after 60 mins using Cbz-Gly-Arg-S-Bzl as substrate
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 256.24, ALogP 3.07, HBA 4, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): C=CCN1CCC2c3cccc(OC)c3CC[C@H]21
InChIKey: ZRAGXRIXRXDXCR-AWKYBWMHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was tested for antagonistic activity against D2 receptor from rat striatum, used [3H]raclopride as radioligand
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 243.35, ALogP 2.99, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): O=c1oc(Nc2ccccc2I)nc2cc(F)c(F)cc12
InChIKey: NGGGLIOBFMAQBR-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: 50% inhibition of human C1r serine protease after 60 mins using Cbz-Gly-Arg-S-Bzl as substrate
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 400.12, ALogP 3.81, HBA 4, HBD 1, PSA 55.13, QED 0.67
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(N)cccc3nc2-1
InChIKey: FUXVKZWTXQUGMW-FQEVSTJZSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 363.37, ALogP 1.66, HBA 7, HBD 2, PSA 107.44, QED 0.39
Compound (SMILES): O=C1CC2(C(=O)N1)C(=O)N(Cc1nc3cc(C(F)(F)F)ccc3s1)C(=O)c1ccc(F)cc12
InChIKey: GSAJQGVLZBMWHB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of aldose reductase activity in a partially purified bovine lens preparation
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 477.39, ALogP 2.92, HBA 6, HBD 1, PSA 96.44, QED 0.35
Compound (SMILES): O=C1NC(=O)C2(N1)c1cc(F)ccc1-c1ccc(F)cc12
InChIKey: QCCHBHSAIQIQGO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: In vitro inhibition of Aldose reductase (AR) from rat lens (RL)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 286.24, ALogP 2.03, HBA 2, HBD 2, PSA 58.2, QED 0.73
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1
InChIKey: HAWSQZCWOQZXHI-FQEVSTJZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 364.36, ALogP 1.79, HBA 7, HBD 2, PSA 101.65, QED 0.5
Compound (SMILES): CC(C)(C)NCC(O)COc1ccc(O)c(O)c1
InChIKey: GWXLUBAMOLHDHG-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Agonistic activity (beta-1 adrenergic receptor) for the percent maximal increase in contraction rate of isolated guinea pig atria
Measurement: EC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 255.31, ALogP 1.23, HBA 5, HBD 4, PSA 81.95, QED 0.59
Compound (SMILES): CC(C)(C)NCC(O)COc1ccc(O)c(O)c1F
InChIKey: NBOURJIOPAPXKD-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Agonistic activity (beta-1 adrenergic receptor) for the percent maximal increase in contraction rate of isolated guinea pig atria
Measurement: EC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 273.3, ALogP 1.36, HBA 5, HBD 4, PSA 81.95, QED 0.61
Compound (SMILES): O=C(O)Cn1c(=O)n(Cc2ccc(Br)cc2F)c(=O)c2ccc(Cl)cc21
InChIKey: SXONDGSPUVNZLO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibition of recombinant human aldose reductase expressed in Escherichia coli
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 441.64, ALogP 2.85, HBA 5, HBD 1, PSA 81.3, QED 0.68
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O
InChIKey: MIDZLCFIAINOQN-WPRPVWTQSA-N
Target: Solute carrier family 15 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46059
Assay: Affinity fo the compound against human Intestinal peptide transporter PepT1 in Caco-2 cells was measured as inhibition of [14C]Gly-Sar uptake
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 236.27, ALogP 0.15, HBA 3, HBD 3, PSA 92.42, QED 0.68
Compound (SMILES): CC#CCC(C)[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)O)C[C@H]2C[C@H]1O
InChIKey: HIFJCPQKFCZDDL-ACWOEMLNSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of radiolabeled iloprost from human prostanoid IP receptor
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 360.49, ALogP 3.54, HBA 3, HBD 3, PSA 77.76, QED 0.35
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(CC#Cc3ccccc3)C(=O)O)cc2)cc1
InChIKey: UXURFMZZZWZYFW-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against matrix metalloprotease-2
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 435.5, ALogP 3.54, HBA 4, HBD 2, PSA 92.7, QED 0.55
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1
InChIKey: UCFGDBYHRUNTLO-QHCPKHFHSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 421.45, ALogP 1.85, HBA 8, HBD 2, PSA 104.89, QED 0.49
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ccccc12
InChIKey: BCSVCWVQNOXFGL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of N-terminal 6His-tagged human aldose reductase expressed in Escherichia coli BL21(DE3) mediated NADPH linked pyridine-3-aldehyde reduction
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 419.38, ALogP 3.7, HBA 6, HBD 1, PSA 85.08, QED 0.55
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1OCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: KBFRCNWYVQHAIH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was measured for affinity at dopamine receptor D2 labeled with [3H]spiroperidol radioligand in striatum tissue
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 453.51, ALogP 3.86, HBA 5, HBD 0, PSA 53.09, QED 0.48
Compound (SMILES): COc1ccccc1N1CCN(CCCON2C(=O)CC3(CCCC3)CC2=O)CC1
InChIKey: RMVBZZIASSXTEW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was measured for affinity at dopamine receptor D2 labeled with [3H]spiroperidol radioligand in striatum tissue
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 415.53, ALogP 2.85, HBA 6, HBD 0, PSA 62.32, QED 0.5
Compound (SMILES): O=C(O)C(CC#Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: TZGXQAYCVFGRLH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2) in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 423.47, ALogP 3.67, HBA 3, HBD 2, PSA 83.47, QED 0.59
Compound (SMILES): CC(C)(C)NCC(O)COc1cc(O)c(O)cc1F
InChIKey: JEUSMJOCKAGUHH-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Agonistic activity (beta-1 adrenergic receptor) for the percent maximal increase in contraction rate of isolated guinea pig atria
Measurement: EC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 273.3, ALogP 1.36, HBA 5, HBD 4, PSA 81.95, QED 0.61
Compound (SMILES): CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(O)CC
InChIKey: UWKQSNNFCGGAFS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 586.69, ALogP 4.09, HBA 9, HBD 1, PSA 114.2, QED 0.36
Compound (SMILES): O=C(O)C(CC#Cc1ccccc1)NS(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: HCOFTHTVAIHKKV-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2) in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 421.47, ALogP 3.65, HBA 4, HBD 2, PSA 92.7, QED 0.57
Compound (SMILES): CSc1cccc(N2CCN(CCCON3C(=O)c4ccccc4C3=O)CC2)c1
InChIKey: ZENCDLVFNDSOEU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was measured for affinity at dopamine receptor D2 labeled with [3H]spiroperidol radioligand in striatum tissue
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 411.53, ALogP 3.15, HBA 6, HBD 0, PSA 53.09, QED 0.4
Compound (SMILES): CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(O)CC
InChIKey: FJHBVJOVLFPMQE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 392.41, ALogP 2.35, HBA 7, HBD 2, PSA 101.65, QED 0.51
Compound (SMILES): O=C1CC2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1ccc(F)cc12
InChIKey: BMHZAHGTGIZZCT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Compound was evaluated In vitro for inhibition of aldose reductase activity by 50% in dog RBC
Measurement: IC50 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 449.21, ALogP 2.19, HBA 4, HBD 1, PSA 83.55, QED 0.56
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)CCC(=O)O
InChIKey: FNZLAQCJPCXSEX-JTQLQIEISA-N
Target: Solute carrier family 15 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46059
Assay: Affinity fo the compound against human Intestinal peptide transporter PepT1 in Caco-2 cells was measured as inhibition of [14C]Gly-Sar uptake
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 221.26, ALogP 0.99, HBA 3, HBD 2, PSA 80.39, QED 0.75
Compound (SMILES): COc1ccc(C#Cc2ccc(S(=O)(=O)NC(CC#CCN3CCOCC3)C(=O)O)cc2)cc1
InChIKey: SBPZKNUSQCPAAY-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2) in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 482.56, ALogP 1.55, HBA 6, HBD 2, PSA 105.17, QED 0.58
Compound (SMILES): CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1cc(C)c(=O)nc1SCc1ccc(F)cc1
InChIKey: UTZKWISWBRTAEP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against Cytochrome P450 2D6
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 640.75, ALogP 7.04, HBA 6, HBD 0, PSA 58.44, QED 0.09
Compound (SMILES): CCN(CC)CCN(Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)Cn1cc(C)c(=O)nc1SCc1ccc(F)cc1
InChIKey: GCGPDMHRIZLRII-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against Cytochrome P450 2D6
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 607.2, ALogP 6.67, HBA 6, HBD 0, PSA 58.44, QED 0.13
Compound (SMILES): CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCCC2
InChIKey: CZOIKFCTLASDKV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against Cytochrome P450 2D6
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 680.81, ALogP 7.61, HBA 6, HBD 0, PSA 58.44, QED 0.08
Compound (SMILES): CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1cc(SC)c(=O)nc1SCc1ccc(F)cc1
InChIKey: ZMQFSABOKCOPMT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against Cytochrome P450 2D6
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 672.81, ALogP 7.45, HBA 7, HBD 0, PSA 58.44, QED 0.08
Compound (SMILES): CCN(CC)CCN(Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCCC2
InChIKey: RVLMCLGUQRGIEP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against Cytochrome P450 2D6
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 647.26, ALogP 7.24, HBA 6, HBD 0, PSA 58.44, QED 0.11
Compound (SMILES): COc1ccccc1N1CCN(CCCON2C(=O)CC3(CCCC3)CC2O)CC1
InChIKey: MNMXGKPOXVZOEM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was measured for affinity at dopamine receptor D2 labeled with [3H]spiroperidol radioligand in striatum tissue
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 417.55, ALogP 2.64, HBA 6, HBD 1, PSA 65.48, QED 0.69
Compound (SMILES): O=C1CC2(CCCC2)CCN1OCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: AAKNNWSCDBHEJI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was measured for affinity at dopamine receptor D2 labeled with [3H]spiroperidol radioligand in striatum tissue
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 428.6, ALogP 3.92, HBA 6, HBD 0, PSA 48.91, QED 0.65
Compound (SMILES): N[C@@H](Cc1ccccc1)[C@@H](O)/C=C/C(=O)O
InChIKey: DZRJNQFWWIUBDI-JYLGIWJRSA-N
Target: Solute carrier family 15 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46059
Assay: Affinity fo the compound against human Intestinal peptide transporter PepT1 in Caco-2 cells was measured as inhibition of [14C]Gly-Sar uptake
Measurement: Ki = 39800 nM (pChEMBL 4.400000095367432)
Descriptors: MW 221.26, ALogP 0.56, HBA 3, HBD 3, PSA 83.55, QED 0.63
Compound (SMILES): C1=C(c2ccnnc2)C2CC[C@H](CC1)N2
InChIKey: SAOUDQKVCQGQDK-NUHJPDEHSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity to subtype Nicotinic acetylcholine receptor alpha7 using [3H]-MLA as radioligand in rat brain
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 201.27, ALogP 1.77, HBA 3, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c(C)c1C
InChIKey: WESWMZAUSGJQRC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against Cytochrome P450 2D6
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 654.77, ALogP 7.35, HBA 6, HBD 0, PSA 58.44, QED 0.09
Compound (SMILES): CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(C)cc(=O)nc1SCc1ccc(F)cc1
InChIKey: PZUQQORPORVJNV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against Cytochrome P450 2D6
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 640.75, ALogP 7.04, HBA 6, HBD 0, PSA 58.44, QED 0.09
Compound (SMILES): COCCOCOCC#CCC(NS(=O)(=O)c1ccc(-c2ccc(OC)cc2)cc1)C(=O)O
InChIKey: DPDQSBRVGYFIHD-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2) in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 477.54, ALogP 2.12, HBA 7, HBD 2, PSA 120.39, QED 0.26
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)NC(CC#Cc3ccccc3)C(=O)O)s2)cc1
InChIKey: PSKXAYSNQRZKIG-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2) in quenched fluorescence assay at pH 7.4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.6, ALogP 2.76, HBA 7, HBD 2, PSA 126.84, QED 0.45
Compound (SMILES): O=C(O)C(CC#Cc1ccccc1)NS(=O)(=O)c1ccc(/N=N/c2ccccc2)cc1
InChIKey: LFQCQDFQXKNBRD-OCOZRVBESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2) in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 433.49, ALogP 4.28, HBA 5, HBD 2, PSA 108.19, QED 0.43
Compound (SMILES): O=C1c2ccccc2C(=O)N1OCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: CPKTXABUZUYKSY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was measured for affinity at dopamine receptor D2 labeled with [3H]spiroperidol radioligand in striatum tissue
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 399.88, ALogP 3.08, HBA 5, HBD 0, PSA 53.09, QED 0.55
Compound (SMILES): CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1cc(Br)c(=O)nc1SCc1ccc(F)cc1
InChIKey: SPSIJFFRJLVTRD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against Cytochrome P450 2D6
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 705.62, ALogP 7.49, HBA 6, HBD 0, PSA 58.44, QED 0.08
Compound (SMILES): CCCc1cn(CC(=O)N(CCN(CC)CC)Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c(SCc2ccc(F)cc2)nc1=O
InChIKey: LYHMZZTVHAMCGN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against Cytochrome P450 2D6
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 668.8, ALogP 7.68, HBA 6, HBD 0, PSA 58.44, QED 0.07
Compound (SMILES): CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1cc(Cl)c(=O)nc1SCc1ccc(F)cc1
InChIKey: SFPOPEFEUFHEAX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against Cytochrome P450 2D6
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 661.17, ALogP 7.38, HBA 6, HBD 0, PSA 58.44, QED 0.09
Compound (SMILES): Cc1cccc(N2CCN(CCCON3C(=O)c4ccccc4C3=O)CC2)c1
InChIKey: RHECIYJIUGOBHK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was measured for affinity at dopamine receptor D2 labeled with [3H]spiroperidol radioligand in striatum tissue
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 379.46, ALogP 2.73, HBA 5, HBD 0, PSA 53.09, QED 0.57
Compound (SMILES): COCC#CCC(NS(=O)(=O)c1ccc(NC(=O)N2CCOCC2)cc1)C(=O)O
InChIKey: QIKCPSHYSFYKBM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2) in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 425.46, ALogP 0.32, HBA 6, HBD 3, PSA 134.27, QED 0.54
Compound (SMILES): Cc1ccc(C#Cc2ccc(S(=O)(=O)NC(CC#Cc3ccccc3)C(=O)O)cc2)cc1
InChIKey: MOVLHCHTKCWLQE-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2) in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 443.52, ALogP 3.57, HBA 3, HBD 2, PSA 83.47, QED 0.59
Compound (SMILES): COc1ccc(C#Cc2ccc(S(=O)(=O)NC(CC#Cc3ccccc3)C(=O)O)cc2)cc1
InChIKey: ZOSFRKHRZHSICA-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2) in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 459.52, ALogP 3.27, HBA 4, HBD 2, PSA 92.7, QED 0.55
Compound (SMILES): O=C(NC(Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@H]1C(=O)O)c1ccccc1
InChIKey: WZJFKVHMXBGZBQ-ANYOKISRSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against porcine plasma Angiotensin I converting enzyme
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 422.48, ALogP 2.45, HBA 4, HBD 2, PSA 103.78, QED 0.65
Compound (SMILES): CNCC(c1ccccc1)c1ccccc1
InChIKey: WXSURELOKDGQNF-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]chlorphniramine from human histamine H1 receptor expressed in cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 211.31, ALogP 3.04, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): NCC(c1ccccc1)c1ccccc1
InChIKey: RXMTUVIKZRXSSM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserein from 5HT2A receptor F340L mutant expressed in NIH3T3 cells
Measurement: Ki = 4140 nM (pChEMBL 5.380000114440918)
Descriptors: MW 197.28, ALogP 2.78, HBA 1, HBD 1, PSA 26.02, QED 0.8
Compound (SMILES): O=C(O)[C@@H]1CCCN1C(=O)CCS
InChIKey: HYIXVZHJZDSDBA-LURJTMIESA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of rat Angiotensin I converting enzyme (ACE), using Hip-Gly-Gly as synthetic substrate.
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 203.26, ALogP 0.38, HBA 3, HBD 2, PSA 57.61, QED 0.65
Compound (SMILES): CN(C)CC(c1ccccc1)c1ccccc1
InChIKey: UAUJDKBNVRSJBD-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]chlorphniramine from human histamine H1 receptor expressed in cells
Measurement: Ki = 5172 nM (pChEMBL 5.289999961853027)
Descriptors: MW 225.34, ALogP 3.38, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)[C@@H](C#Cc3ccccc3)OC)cc2)cc1
InChIKey: XFLXFAKGEAQTOI-MIHMCVIASA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2) in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 465.53, ALogP 3.16, HBA 5, HBD 2, PSA 101.93, QED 0.5
Compound (SMILES): CCc1cn(CC(=O)N(CCN(CC)CC)Cc2ccc(-c3ccc(Cl)cc3)cc2)c(SCc2ccc(F)cc2)nc1=O
InChIKey: DDUPDZLICFQTTM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against Cytochrome P450 2D6
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 621.22, ALogP 6.93, HBA 6, HBD 0, PSA 58.44, QED 0.11
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1OCCN1CCN(c2ncccn2)CC1
InChIKey: KWNSXONJJXBOFN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was measured for affinity at dopamine receptor D2 labeled with [3H]spiroperidol radioligand in striatum tissue
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 373.46, ALogP 1.24, HBA 7, HBD 0, PSA 78.87, QED 0.72
Compound (SMILES): CO[C@H](C#Cc1ccccc1)C(NS(=O)(=O)c1ccc(-c2ccc(SC)cc2)cc1)C(=O)O
InChIKey: AXDNELHYOHIRLD-MIHMCVIASA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2) in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 481.6, ALogP 3.87, HBA 5, HBD 2, PSA 92.7, QED 0.37
Compound (SMILES): COc1ccc(C#Cc2ccc(S(=O)(=O)NC(CC#Cc3ccccc3)C(=O)O)s2)cc1
InChIKey: ZSZSGGNFCMWYDF-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2) in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 465.55, ALogP 3.33, HBA 5, HBD 2, PSA 92.7, QED 0.55
Compound (SMILES): C1=C(c2cccnc2)C2CC[C@H](CC1)N2
InChIKey: BACMDOCEIHERJI-AMGKYWFPSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity to subtype Nicotinic acetylcholine receptor alpha7 using [3H]-MLA as radioligand in rat brain
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 200.28, ALogP 2.38, HBA 2, HBD 1, PSA 24.92, QED 0.75
Compound (SMILES): Cc1cccc(N2CCN(CCCON3C(=O)CC4(CCCC4)CC3=O)CC2)c1
InChIKey: RPXBMXISYUBWDU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was measured for affinity at dopamine receptor D2 labeled with [3H]spiroperidol radioligand in striatum tissue
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 399.54, ALogP 3.15, HBA 5, HBD 0, PSA 53.09, QED 0.54
Compound (SMILES): O=C1c2ccccc2C(=O)N1OCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: CEFKGZFOFOYUQV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was measured for affinity at Dopamine receptor D2 labeled with [3H]spiroperidol radioligand in striatum tissue
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 433.43, ALogP 3.45, HBA 5, HBD 0, PSA 53.09, QED 0.52
Compound (SMILES): Cc1ccccc1N1CCN(CCCON2C(=O)c3ccccc3C2=O)CC1
InChIKey: UNIFXVXVSGKAEI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was measured for affinity at dopamine receptor D2 labeled with [3H]spiroperidol radioligand in striatum tissue
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 379.46, ALogP 2.73, HBA 5, HBD 0, PSA 53.09, QED 0.57