lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C(=C\Cc1c(O)c2c(c(C)c1C1CC1)COC2=O)CCC(=O)O
InChIKey: BUOJHELHTNGCOY-XCVCLJGOSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human recombinant inosine monophosphate dehydrogenase type II. 
Measurement: IC50 = 50.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 330.38, ALogP 3.6, HBA 4, HBD 2, PSA 83.83, QED 0.61
Compound (SMILES): C/C(=C\Cc1c(O)c2c(c(C)c1C#N)COC2=O)CCC(=O)O
InChIKey: WUKLWURVNBIFHI-YCRREMRBSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human recombinant inosine monophosphate dehydrogenase type II. 
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 315.33, ALogP 2.6, HBA 5, HBD 2, PSA 107.62, QED 0.64
Compound (SMILES): COc1ccccc1CNCCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCNCc1ccccc1OC
InChIKey: LNYHYEQQDYJOII-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (AChE) of human erythrocytes
Measurement: IC50 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 638.94, ALogP 6.96, HBA 6, HBD 2, PSA 83.14, QED 0.1
Compound (SMILES): CC(C)(C(=O)OC12CC3CC(CC(C3)C1)C2)c1cccnc1
InChIKey: UCAOECOTTLTKLR-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Tested for inhibition of human testicular Steroid 17-alpha-hydroxylase/17,20 lyase
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 299.41, ALogP 3.87, HBA 3, HBD 0, PSA 39.19, QED 0.8
Compound (SMILES): CCCC(=O)NC(CCc1ccccc1)C(C)(C)C(=O)OC(=O)C(C)(C)C(CCc1ccccc1)NC(=O)CCC
InChIKey: DGAACZPYHKOXDE-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human chymase (h-chymase)
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 564.77, ALogP 5.94, HBA 5, HBD 2, PSA 101.57, QED 0.19
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)CC2
InChIKey: ODISGURYXUBCIK-ONNFQVAWSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human recombinant inosine monophosphate dehydrogenase type II. 
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 318.37, ALogP 3.19, HBA 4, HBD 2, PSA 83.83, QED 0.79
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OCC2
InChIKey: LQHNUOKEJCLSGH-ONNFQVAWSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human recombinant type II Inosine Monophosphate Dehydrogenase. at pH 8.0
Measurement: IC50 = 644 nM (pChEMBL 6.190000057220459)
Descriptors: MW 334.37, ALogP 2.78, HBA 5, HBD 2, PSA 93.06, QED 0.61
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)NC2
InChIKey: ACWCKYVRWKJSCX-RUDMXATFSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human recombinant type II Inosine Monophosphate Dehydrogenase. at pH 8.0
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 319.36, ALogP 2.31, HBA 4, HBD 3, PSA 95.86, QED 0.7
Compound (SMILES): C/C(=C\Cc1c(O)cc(C)c(C)c1C)CCC(=O)O
InChIKey: ZNQMXZDUANLLPR-BJMVGYQFSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Compound was tested for inhibition of human recombinant type II Inosine Monophosphate Dehydrogenase. (tested to 100 and 10 uM conc)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 262.35, ALogP 3.67, HBA 2, HBD 2, PSA 57.53, QED 0.8
Compound (SMILES): COC(=O)c1cc2cc(O)c(O)cc2cn1
InChIKey: ZTWHYXMEDZTKGF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro inhibitory activity against HIV-1 integrase.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 219.2, ALogP 1.43, HBA 5, HBD 2, PSA 79.65, QED 0.56
Compound (SMILES): O=C(OCCc1ccccc1)c1ccc2cc(O)c(O)cc2c1
InChIKey: MOGIFRACYVVYAG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro inhibitory activity against HIV-1 integrase.
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 308.33, ALogP 3.65, HBA 4, HBD 2, PSA 66.76, QED 0.57
Compound (SMILES): CCC[C@]12c3c4ccc(OC)c3O[C@@]1(C)C(=O)C=C[C@@]2(OCCCc1ccccc1)C(NC)C4
InChIKey: JIZBEENYXGKATF-PCYNRASCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 isolated from rat brain membrane was determined using [3H]DAMGO as radioligand
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 461.6, ALogP 4.56, HBA 5, HBD 1, PSA 56.79, QED 0.56
Compound (SMILES): CCC(NC(=O)c1ccccc1)C(C)(C)C(=O)OC(=O)C(C)(C)C(CC)NC(=O)c1ccccc1
InChIKey: CEAQLKDYOYEPQY-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human chymase (h-chymase)
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 480.61, ALogP 4.53, HBA 5, HBD 2, PSA 101.57, QED 0.38
Compound (SMILES): CCC[C@@]12c3c(ccc(OC)c3OC)CC(NC)[C@]1(OCCCc1ccccc1)C=CC(=O)[C@H]2C
InChIKey: FMSQTVFOKMCRNQ-ZMXNWCQNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 isolated from rat brain membrane was determined using [3H]DAMGO as radioligand
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 477.65, ALogP 5.05, HBA 5, HBD 1, PSA 56.79, QED 0.49
Compound (SMILES): CCC[C@]12c3c4ccc(OC)c3O[C@@]1(C)C(=O)CC[C@@]2(OC)C(NC)C4
InChIKey: OYIKPBIRVBYLLZ-SSMLKLAUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 isolated from rat brain membrane was determined using [3H]DAMGO as radioligand
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 359.47, ALogP 2.78, HBA 5, HBD 1, PSA 56.79, QED 0.88
Compound (SMILES): COc1c(C)c(C)c([N+](=O)[O-])c(N)c1C/C=C(\C)CCC(=O)O
InChIKey: BTZMMPLKSNEJEV-WEVVVXLNSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human recombinant inosine monophosphate dehydrogenase type II. 
Measurement: IC50 = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 322.36, ALogP 3.16, HBA 5, HBD 2, PSA 115.69, QED 0.34
Compound (SMILES): O=C(Nc1cc(Cl)c(Cl)c(Cl)c1)c1cnc(Cl)nc1C(F)(F)F
InChIKey: SVKUGLALKUKGHJ-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: In vitro inhibitory activity against human Jurkat T-Cells stably transfected with an Nuclear factor kappa B transcription factor
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 404.99, ALogP 5.36, HBA 3, HBD 1, PSA 54.88, QED 0.54
Compound (SMILES): CCCCNC(=O)c1cnc(Cl)nc1C(F)(F)F
InChIKey: LFUDIDANQHSONW-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: In vitro inhibitory activity against human Jurkat T-Cells stably transfected with an Nuclear factor kappa B transcription factor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 281.67, ALogP 2.68, HBA 3, HBD 1, PSA 54.88, QED 0.68
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1cnc(Cl)nc1C(F)(F)F
InChIKey: CSVCHLRIJQWBBH-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: In vitro inhibitory activity against human Jurkat T-Cells stably transfected with an Nuclear factor kappa B transcription factor
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 369.65, ALogP 4.42, HBA 3, HBD 1, PSA 54.88, QED 0.63
Compound (SMILES): Cc1cccc(C)c1NC(=O)c1cnc(Cl)nc1C(F)(F)F
InChIKey: PWXZZDGNHHNDLW-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: In vitro inhibitory activity against human Jurkat T-Cells stably transfected with an Nuclear factor kappa B transcription factor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.71, ALogP 4.02, HBA 3, HBD 1, PSA 54.88, QED 0.85
Compound (SMILES): COc1c(C)c(C)c(OC)c(C/C=C(\C)CCC(=O)O)c1O
InChIKey: UNZSVVUOWOEDEQ-UXBLZVDNSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human recombinant inosine monophosphate dehydrogenase type II. 
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 308.37, ALogP 3.38, HBA 4, HBD 2, PSA 75.99, QED 0.76
Compound (SMILES): CO/N=C/c1c(C)c(C)c(OC)c(C/C=C(\C)CCC(=O)O)c1O
InChIKey: XOSSCXPKQSUHDQ-OARHHCMYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human recombinant type II Inosine Monophosphate Dehydrogenase at 100 uM
Measurement: IC50 = 52800 nM (pChEMBL 4.28000020980835)
Descriptors: MW 335.4, ALogP 3.35, HBA 5, HBD 2, PSA 88.35, QED 0.43
Compound (SMILES): CC(C)(C(=O)OC(=O)C(C)(C)C(NC(=O)c1ccc(C#N)cc1)c1ccccc1Cl)C(NC(=O)c1ccc(C#N)cc1)c1ccccc1Cl
InChIKey: GCAVMNHOWDAVHA-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human chymase (h-chymase)
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 695.6, ALogP 7.5, HBA 7, HBD 2, PSA 149.15, QED 0.13
Compound (SMILES): Cc1cc(NC(=O)c2cnc(Cl)nc2C(F)(F)F)on1
InChIKey: PBXYDBFWGBYZJX-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: In vitro inhibitory activity against human Jurkat T-Cells stably transfected with an Nuclear factor kappa B transcription factor
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 306.63, ALogP 2.7, HBA 5, HBD 1, PSA 80.91, QED 0.86
Compound (SMILES): O=C(CCc1ccc(O)c(O)c1)NCCc1ccccc1
InChIKey: AQPITNHTVNCELU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro inhibitory activity against HIV-1 integrase.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 285.34, ALogP 2.39, HBA 3, HBD 3, PSA 69.56, QED 0.71
Compound (SMILES): CN1C(=O)c2ccccc2S1(=O)=O
InChIKey: DDIIAJRLFATEEE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydrase assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 197.22, ALogP 0.46, HBA 3, HBD 0, PSA 54.45, QED 0.61
Compound (SMILES): O=C(Nc1ccccc1)c1cnc(Cl)nc1C(F)(F)F
InChIKey: JLOWJSCEKDRUFL-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of XPO1 in human Jurkat cells assessed as suppression of IL-2 expression incubated for 6 hrs by Bright-Glo Luciferase based microplate reader analysis
Measurement: EC50 = 1405 nM (pChEMBL 5.849999904632568)
Descriptors: MW 301.65, ALogP 3.4, HBA 3, HBD 1, PSA 54.88, QED 0.86
Compound (SMILES): CC(C)(C(=O)OC(=O)C(C)(C)C(NC(=O)c1ccc(C#N)cc1)c1ccccc1)C(NC(=O)c1ccc(C#N)cc1)c1ccccc1
InChIKey: CNSJDSROLZSDCN-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human chymase (h-chymase)
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 626.71, ALogP 6.19, HBA 7, HBD 2, PSA 149.15, QED 0.16
Compound (SMILES): Cc1ccccc1C(NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)OC(=O)C(C)(C)C(NC(=O)c1ccc(C#N)cc1)c1ccccc1C
InChIKey: BFPDTPAHEKIKHN-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human chymase (h-chymase)
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 654.77, ALogP 6.81, HBA 7, HBD 2, PSA 149.15, QED 0.14
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2C
InChIKey: GJIAZOQLHITUFN-WEVVVXLNSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human recombinant type II Inosine Monophosphate Dehydrogenase. at pH 8.0
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 334.37, ALogP 3.29, HBA 5, HBD 2, PSA 93.06, QED 0.61
Compound (SMILES): N=c1oc2cc(O)c(O)cc2cc1C(N)=O
InChIKey: NGPLDNSVQRNKAF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro inhibitory activity against HIV-1 integrase.
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 220.18, ALogP 0.42, HBA 5, HBD 4, PSA 120.54, QED 0.52
Compound (SMILES): N=c1oc2c(O)c(O)ccc2cc1C(N)=O
InChIKey: YGCFICMCMFUVOP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro inhibitory activity against HIV-1 integrase.
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 220.18, ALogP 0.42, HBA 5, HBD 4, PSA 120.54, QED 0.52
Compound (SMILES): O=C(CCc1ccccc1)NCCc1ccc(O)c(O)c1
InChIKey: AQTKQQPTLASVMQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro inhibitory activity against HIV-1 integrase.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 285.34, ALogP 2.39, HBA 3, HBD 3, PSA 69.56, QED 0.71
Compound (SMILES): CCC[C@H](C)C1C[C@@]23C=C[C@]1(OC)[C@@H]1Oc4cccc5c4[C@@]12CCN(C)[C@@H]3C5
InChIKey: ZWGNEGKIHHCRAQ-XMFPHNBZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 isolated from rat brain membrane was determined using [3H]DAMGO as radioligand
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 379.54, ALogP 4.34, HBA 3, HBD 0, PSA 21.7, QED 0.73
Compound (SMILES): COc1c(C)c(C)c([N+](=O)[O-])c(O)c1C/C=C(\C)CCC(=O)O
InChIKey: KDCYIKCMLNKLBW-WEVVVXLNSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human recombinant inosine monophosphate dehydrogenase type II. 
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 323.35, ALogP 3.28, HBA 5, HBD 2, PSA 109.9, QED 0.45
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCCc1ccccc1
InChIKey: RUTDTHOYUUOTNF-PKNBQFBNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro inhibitory activity against HIV-1 integrase.
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 298.34, ALogP 3.29, HBA 4, HBD 2, PSA 66.76, QED 0.37
Compound (SMILES): COc1c(Br)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2
InChIKey: HDTARZBAAGTXFM-FPYGCLRLSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human recombinant type II Inosine Monophosphate Dehydrogenase. at pH 8.0
Measurement: IC50 = 975 nM (pChEMBL 6.010000228881836)
Descriptors: MW 385.21, ALogP 3.19, HBA 5, HBD 2, PSA 93.06, QED 0.58
Compound (SMILES): COc1c(C/C=C(\C)CCC(=O)O)cc([N+](=O)[O-])c(C)c1C
InChIKey: AJLBGEPKYNHFTO-BJMVGYQFSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human recombinant inosine monophosphate dehydrogenase type II. 
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 307.35, ALogP 3.57, HBA 4, HBD 1, PSA 89.67, QED 0.47
Compound (SMILES): COc1c(C)c(C)c(/C=N/O)c(O)c1C/C=C(\C)CCC(=O)O
InChIKey: NWVQIZPAUIUGDU-QMHLHMEGSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human recombinant type II Inosine Monophosphate Dehydrogenase at 100 uM
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 321.37, ALogP 3.18, HBA 5, HBD 3, PSA 99.35, QED 0.31
Compound (SMILES): COc1c(C)c(C)c(C#N)c(O)c1C/C=C(\C)CCC(=O)O
InChIKey: MZJIDAVIFHRWCI-BJMVGYQFSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human recombinant inosine monophosphate dehydrogenase type II. 
Measurement: IC50 = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 303.36, ALogP 3.24, HBA 4, HBD 2, PSA 90.55, QED 0.79
Compound (SMILES): CC(C)NC1=NS(=O)(=O)c2sc(Cl)cc2N1
InChIKey: NDBOSDQLHXHDSC-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09428
Assay: Inhibition of [3H]glibenclamide binding to HEK293 cells co-expressing human Sulfonylurea receptor SUR1 and Inward rectifier K+ channel Kir6.2 at high affinity state with 2 mM MgATP
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 279.77, ALogP 1.87, HBA 5, HBD 2, PSA 70.56, QED 0.82
Compound (SMILES): COc1c(C)c(C)c(Cl)c(N)c1C/C=C(\C)CCC(=O)O
InChIKey: WXEGFSKQDRJNQC-WEVVVXLNSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human recombinant inosine monophosphate dehydrogenase type II. 
Measurement: IC50 = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 311.81, ALogP 3.9, HBA 3, HBD 2, PSA 72.55, QED 0.62
Compound (SMILES): COc1c(C)c(C)c(C#N)c(N)c1C/C=C(\C)CCC(=O)O
InChIKey: GMUVISYJHHJCNS-BJMVGYQFSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human recombinant inosine monophosphate dehydrogenase type II. 
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 302.37, ALogP 3.12, HBA 4, HBD 2, PSA 96.34, QED 0.62
Compound (SMILES): COc1c(C)c(C)c(C)c(O)c1C/C=C(\C)CCC(=O)O
InChIKey: PKFBETWVLIEIDV-UXBLZVDNSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human recombinant inosine monophosphate dehydrogenase type II. 
Measurement: IC50 = 959 nM (pChEMBL 6.019999980926514)
Descriptors: MW 292.38, ALogP 3.68, HBA 3, HBD 2, PSA 66.76, QED 0.78
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1cccc2ccccc12
InChIKey: VFBDUQDKOJTRNI-PKNBQFBNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro inhibitory activity against HIV-1 integrase.
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 334.37, ALogP 4.05, HBA 4, HBD 2, PSA 66.76, QED 0.42
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccc2ccccc2c1
InChIKey: ZGKHGLDXKKYROF-JXMROGBWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro inhibitory activity against HIV-1 integrase.
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 334.37, ALogP 4.05, HBA 4, HBD 2, PSA 66.76, QED 0.42
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCc1ccccc1
InChIKey: WWVKQTNONPWVEL-VQHVLOKHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro inhibitory activity against HIV-1 integrase.
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 270.28, ALogP 2.85, HBA 4, HBD 2, PSA 66.76, QED 0.51
Compound (SMILES): CCc1c2c(c(O)c(C/C=C(\C)CCC(=O)O)c1OC)C(=O)OC2
InChIKey: RKGFXWXUEJDGQC-BJMVGYQFSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human recombinant type II Inosine Monophosphate Dehydrogenase. at pH 8.0
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 334.37, ALogP 2.99, HBA 5, HBD 2, PSA 93.06, QED 0.59
Compound (SMILES): C/C(=C\Cc1c(O)c2c(c(C)c1C(N)=O)COC2=O)CCC(=O)O
InChIKey: KIROVVCQYIINRP-FPYGCLRLSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human recombinant inosine monophosphate dehydrogenase type II. 
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 333.34, ALogP 1.82, HBA 5, HBD 3, PSA 126.92, QED 0.54
Compound (SMILES): COc1c(C)c(C)c(I)c(O)c1C/C=C(\C)CCC(=O)O
InChIKey: ZNECRXOHPVRMKX-WEVVVXLNSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human recombinant inosine monophosphate dehydrogenase type II. 
Measurement: IC50 = 592 nM (pChEMBL 6.230000019073486)
Descriptors: MW 404.24, ALogP 3.98, HBA 3, HBD 2, PSA 66.76, QED 0.56
Compound (SMILES): O=C(c1cnc(Cl)nc1C(F)(F)F)N(Cc1ccccc1)c1cc(Cl)cc(Cl)c1
InChIKey: OPTIOIOLPFOMBK-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: In vitro inhibitory activity against human Jurkat T-Cells stably transfected with an Nuclear factor kappa B transcription factor
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 460.67, ALogP 6.3, HBA 3, HBD 0, PSA 46.09, QED 0.43
Compound (SMILES): CC(C)(C(=O)OC(=O)C(C)(C)C(CCc1ccccc1)NC(=O)c1ccccc1)C(CCc1ccccc1)NC(=O)c1ccccc1
InChIKey: AZTARPFJXYNPTC-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human chymase (h-chymase)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 632.8, ALogP 6.97, HBA 5, HBD 2, PSA 101.57, QED 0.12
Compound (SMILES): Cc1ccc(NC(=O)c2cnc(Cl)nc2C(F)(F)F)s1
InChIKey: PIMXIBRTRAINKM-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: In vitro inhibitory activity against human Jurkat T-Cells stably transfected with an Nuclear factor kappa B transcription factor
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 321.71, ALogP 3.77, HBA 4, HBD 1, PSA 54.88, QED 0.86
Compound (SMILES): NC(N)=NCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CC(O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)NC1CSc2ccccc2N(CC(=O)N[C@H](CCCN=C(N)N)C(=O)O)C1=O
InChIKey: YCJNWGCYYKYVTB-KHRIPDQGSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity against human cloned Bradykinin receptor B2 expressed in CHO cells using [3H]-bradykinin as radioligand
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1066.21
Compound (SMILES): COc1c(C)c(C)c(Br)c(N)c1C/C=C(\C)CCC(=O)O
InChIKey: VCXINDOTUYUYIX-WEVVVXLNSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human recombinant inosine monophosphate dehydrogenase type II. 
Measurement: IC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 356.26, ALogP 4.01, HBA 3, HBD 2, PSA 72.55, QED 0.6
Compound (SMILES): COc1c(C)c(C)cc(O)c1C/C=C(\C)CCC(=O)O
InChIKey: YZSVFQLDBYYYRV-BJMVGYQFSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human recombinant inosine monophosphate dehydrogenase type II. 
Measurement: IC50 = 51800 nM (pChEMBL 4.289999961853027)
Descriptors: MW 278.35, ALogP 3.37, HBA 3, HBD 2, PSA 66.76, QED 0.78
Compound (SMILES): COc1c(C/C=C(\C)CCC(=O)O)c(O)c2c(c1C(N)=O)COC2=O
InChIKey: BBNVPQWJVLHHKB-FPYGCLRLSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human recombinant type II Inosine Monophosphate Dehydrogenase. at pH 8.0
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.34, ALogP 1.52, HBA 6, HBD 3, PSA 136.15, QED 0.5
Compound (SMILES): COc1cc2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2
InChIKey: MNXRUIQNTHOCRR-YCRREMRBSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human recombinant type II Inosine Monophosphate Dehydrogenase. at pH 8.0
Measurement: IC50 = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 306.31, ALogP 2.42, HBA 5, HBD 2, PSA 93.06, QED 0.62
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1cncnc1C(F)(F)F
InChIKey: HXJGBHNFBUWWFW-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: In vitro inhibitory activity against human Jurkat T-Cells stably transfected with an Nuclear factor kappa B transcription factor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.1, ALogP 4.05, HBA 3, HBD 1, PSA 54.88, QED 0.9
Compound (SMILES): O=C(Cc1ccccc1)NCCc1ccc(O)c(O)c1
InChIKey: GGGICHWZMLXHLJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro inhibitory activity against HIV-1 integrase.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 271.32, ALogP 2, HBA 3, HBD 3, PSA 69.56, QED 0.73
Compound (SMILES): O=S1(=O)NC(NC2CCC2)=Nc2cc(Cl)sc21
InChIKey: ZHGCRRVSTOTYSM-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09428
Assay: Inhibition of [3H]glibenclamide binding to HEK293 cells co-expressing human Sulfonylurea receptor SUR1 and Inward rectifier K+ channel Kir6.2 at high affinity state with 2 mM MgATP
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 291.79, ALogP 1.82, HBA 5, HBD 2, PSA 70.56, QED 0.83
Compound (SMILES): COC(=O)c1cccc(CN2CCCC(C(=O)NC(C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C)[C@@H](C)c3c[nH]c4ccccc34)C2)c1
InChIKey: KFRZKOUCOUFIIC-FTTNAAMISA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity to human somatostatin 2 receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 661.84, ALogP 4.41, HBA 8, HBD 4, PSA 155.85, QED 0.15
Compound (SMILES): C[C@@H](c1c[nH]c2ccccc12)C(NC(=O)C1CCCN(C(=O)c2ccccc2)C1)C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C
InChIKey: WUJRAAAJGYHYTA-MANYEXHGSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity to human somatostatin 2 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 617.79, ALogP 4.26, HBA 6, HBD 4, PSA 146.62, QED 0.18
Compound (SMILES): O=C(/C=C/c1ccc(F)c(F)c1)OCCc1ccccc1
InChIKey: TVFXDGFEJIQXBY-VQHVLOKHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro inhibitory activity against HIV-1 integrase.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.29, ALogP 3.76, HBA 2, HBD 0, PSA 26.3, QED 0.62
Compound (SMILES): O=C(/C=C/c1cc(O)ccc1O)OCCc1ccccc1
InChIKey: OQKRMXDGEFRBAJ-RMKNXTFCSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro inhibitory activity against HIV-1 integrase.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): O=C(/C=C/c1cc(O)c(O)c(O)c1)OCCc1ccccc1
InChIKey: COUZOAATCDRXRK-VOTSOKGWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro inhibitory activity against HIV-1 integrase.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 300.31, ALogP 2.6, HBA 5, HBD 3, PSA 86.99, QED 0.45
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1O)OCCc1ccccc1
InChIKey: FNEKXKSALYUCNS-VQHVLOKHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro inhibitory activity against HIV-1 integrase.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 300.31, ALogP 2.6, HBA 5, HBD 3, PSA 86.99, QED 0.45
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3cccs3)cc21
InChIKey: BHNUPBIVKPEBRD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against human progesterone receptor (hPR) using cotransfection assay in CV-1 cells
Measurement: IC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 255.39, ALogP 5.02, HBA 2, HBD 1, PSA 12.03, QED 0.75
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1cnc(O)nc1C(F)(F)F
InChIKey: WAOXRUWLDSCAIB-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: In vitro inhibitory activity against human Jurkat T-Cells stably transfected with an Nuclear factor kappa B transcription factor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.1, ALogP 3.76, HBA 4, HBD 2, PSA 75.11, QED 0.86
Compound (SMILES): COc1c(C/C=C(\C)CCC(=O)O)cc(Cl)c(C)c1C
InChIKey: TZCOTPGFKNEVOI-BJMVGYQFSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human recombinant inosine monophosphate dehydrogenase type II. 
Measurement: IC50 = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 296.79, ALogP 4.32, HBA 2, HBD 1, PSA 46.53, QED 0.8
Compound (SMILES): Cc1cc(C#N)sc1-c1ccc2c(c1)C(C)(C)C(=O)C(C)(C)N2
InChIKey: MWIXIWILHMYRGD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Human progesterone receptor (hPR) agonist activity expressed in CV-1 cells
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 324.45, ALogP 4.65, HBA 4, HBD 1, PSA 52.89, QED 0.83
Compound (SMILES): CNCC/C=C/c1cccnc1
InChIKey: JUOSGGQXEBBCJB-GORDUTHDSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Compound was evaluated for functional potencies and efficacies at human Nicotinic acetylcholine receptor subtype IMR-32 (ganglionic)
Measurement: EC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 162.24, ALogP 1.7, HBA 2, HBD 1, PSA 24.92, QED 0.68
Compound (SMILES): CCCCCC[C@@H]1[C@@H](O)C[n+]2cnc(N)c3ncn1c32.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey: WCQHJAUSQOYBCU-DHXVBOOMSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Binding affinity (Ki) at calf intestinal adenosine deaminase.
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 276.36, ALogP 1.19, HBA 5, HBD 2, PSA 80.84, QED 0.63
Compound (SMILES): CN(C)c1ncc(C(=O)Nc2cc(Cl)cc(Cl)c2)c(C(F)(F)F)n1
InChIKey: ZMWVLGJNQIYFBB-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: In vitro inhibitory activity against human Jurkat T-Cells stably transfected with an Nuclear factor kappa B transcription factor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.17, ALogP 4.12, HBA 4, HBD 1, PSA 58.12, QED 0.87
Compound (SMILES): CC(C)(C(=O)OC(=O)C(C)(C)C(NC(=O)c1ccc(C#N)cc1)C1CC=CCC1)C(NC(=O)c1ccc(C#N)cc1)C1CC=CCC1
InChIKey: QMMNPJKVOZYGDW-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human chymase (h-chymase)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 634.78, ALogP 6.16, HBA 7, HBD 2, PSA 149.15, QED 0.18
Compound (SMILES): COc1c(C#N)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2
InChIKey: WYNGKRRKXMHYLE-YCRREMRBSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human recombinant type II Inosine Monophosphate Dehydrogenase. at pH 8.0
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.32, ALogP 2.3, HBA 6, HBD 2, PSA 116.85, QED 0.61
Compound (SMILES): CCCCCC(NC(=O)c1ccccc1)C(C)(C)C(=O)OC(=O)C(C)(C)C(CCCCC)NC(=O)c1ccccc1
InChIKey: WYMWGQYFGRDOEW-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human chymase (h-chymase)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 564.77, ALogP 6.87, HBA 5, HBD 2, PSA 101.57, QED 0.13
Compound (SMILES): COc1c(C/C=C(\C)CCC(=O)O)c(O)c2c(c1OC)COC2=O
InChIKey: HNBJOHGXKVXHCS-RUDMXATFSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human recombinant type II Inosine Monophosphate Dehydrogenase. at pH 8.0
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 336.34, ALogP 2.43, HBA 6, HBD 2, PSA 102.29, QED 0.58
Compound (SMILES): O=C(/C=C/c1cc(O)c(O)cc1O)OCCc1ccccc1
InChIKey: QJEKLVWUQDJCQE-VOTSOKGWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro inhibitory activity against HIV-1 integrase.
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 300.31, ALogP 2.6, HBA 5, HBD 3, PSA 86.99, QED 0.34
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3ccc(C=O)s3)cc21
InChIKey: HWLNCOANDVUZLE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against human progesterone receptor (hPR) using cotransfection assay in CV-1 cells
Measurement: IC50 = 729 nM (pChEMBL 6.139999866485596)
Descriptors: MW 283.4, ALogP 4.84, HBA 3, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): CCCCCCC(NC(=O)c1ccccc1)C(C)(C)C(=O)OC(=O)C(C)(C)C(CCCCCC)NC(=O)c1ccccc1
InChIKey: KJWGUGYELVNALG-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human chymase (h-chymase)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 592.82, ALogP 7.65, HBA 5, HBD 2, PSA 101.57, QED 0.11
Compound (SMILES): O=C(O)c1ccc2c(c1)C(SCCN1CCC(n3c(O)nc4ccccc43)CC1)c1ccccc1CO2
InChIKey: VMUMELOVQYYMHV-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Inhibition of the specific binding of [3H]pyrilamine to guinea pig cerebellum histamine H1 receptor
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 515.64, ALogP 5.49, HBA 7, HBD 2, PSA 87.82, QED 0.35
Compound (SMILES): CC(C)N1/C(=C\c2cc[n+](C(C)C)c3ccccc23)C=Cc2ccccc21
InChIKey: TYFOKKOWQOKKCH-UHFFFAOYSA-N
Target: Solute carrier family 22 member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0W2
Assay: TP_TRANSPORTER: inhibition of Dopamine uptake in OCT2-expressing HEK293 cells
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 355.51, ALogP 5.99, HBA 1, HBD 0, PSA 7.12, QED 0.52
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1cnc(NC2CCCCC2)nc1C(F)(F)F
InChIKey: UJEMQSTUVYRJHK-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: In vitro inhibitory activity against human Jurkat T-Cells stably transfected with an Nuclear factor kappa B transcription factor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.26, ALogP 5.8, HBA 4, HBD 2, PSA 66.91, QED 0.64
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1cnc(Nc2ccccc2)nc1C(F)(F)F
InChIKey: WNQPQTJPJTYUKX-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: In vitro inhibitory activity against human Jurkat T-Cells stably transfected with an Nuclear factor kappa B transcription factor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.21, ALogP 5.8, HBA 4, HBD 2, PSA 66.91, QED 0.55
Compound (SMILES): Nc1ncc(C(=O)Nc2cc(Cl)cc(Cl)c2)c(C(F)(F)F)n1
InChIKey: XEQFXPQHQCSILM-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: In vitro inhibitory activity against human Jurkat T-Cells stably transfected with an Nuclear factor kappa B transcription factor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.12, ALogP 3.64, HBA 4, HBD 2, PSA 80.9, QED 0.87
Compound (SMILES): COc1ccccc1CNCCCCCCNCCCCCNCCCCCCNCc1ccccc1OC
InChIKey: QHXIAJIYLGAPSH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (AChE) of human erythrocytes
Measurement: IC50 = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 540.84, ALogP 6.05, HBA 6, HBD 4, PSA 66.58, QED 0.11
Compound (SMILES): COc1ccccc1CNCCCCCCNCCCCCCCNCCCCCCNCc1ccccc1OC
InChIKey: DCPJIWWEBRXADV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (AChE) of human erythrocytes
Measurement: IC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 568.89, ALogP 6.83, HBA 6, HBD 4, PSA 66.58, QED 0.08
Compound (SMILES): O=C(CC(CCc1ccccc1)NC(=O)c1ccccc1)OC(=O)CC(CCc1ccccc1)NC(=O)c1ccccc1
InChIKey: KLAQRURMKQJURT-UHFFFAOYSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Inhibitory activity against bovine pancreatic alpha-chymotrypsin (alpha-CT)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 576.69, ALogP 5.7, HBA 5, HBD 2, PSA 101.57, QED 0.15
Compound (SMILES): O=C(O)c1ccc2c(c1)C(SCCN1CCN(c3ccccc3)CC1)c1ccccc1CO2
InChIKey: STPDAHXJTOUKPU-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Inhibition of the specific binding of [3H]pyrilamine to guinea pig cerebellum histamine H1 receptor
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 460.6, ALogP 4.92, HBA 5, HBD 1, PSA 53.01, QED 0.56
Compound (SMILES): O=C(O)c1ccc2c(c1)C(SCCN1CCOCC1)c1ccccc1CO2
InChIKey: GMXHQPNVKQTICR-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Inhibition of the specific binding of [3H]pyrilamine to guinea pig cerebellum histamine H1 receptor
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 385.49, ALogP 3.43, HBA 5, HBD 1, PSA 59, QED 0.85
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CC2CC(CO)=NO2)CC1
InChIKey: XQPJKVCGLUSCMJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity was determined against Dopamine receptor D2 using [3H]spiperone
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 333.43, ALogP 1.73, HBA 6, HBD 1, PSA 57.53, QED 0.86
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(CN3C(=O)c4ccccc4C3=O)o2)CC1
InChIKey: FQPYQERAUASZPW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity was determined against Dopamine receptor D2 using [3H]spiperone
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 431.49, ALogP 3.41, HBA 6, HBD 0, PSA 66.23, QED 0.56
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)N1CC2CCN(C(=O)[C@@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCCCN)C(C)C)C2C1=O)C(N)=O
InChIKey: VBHQHDIZNTVKGN-IVBZIRHGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro agonistic activity against tachykinin receptor 1 of guinea pig ileum longitudinal smooth muscle.
Measurement: EC50 = 1125 nM (pChEMBL 5.949999809265137)
Descriptors: MW 947.17, ALogP -2.06, HBA 13, HBD 10, PSA 338.78, QED 0.04
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](CC(C)C)N1C[C@H]2CCN(C(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)CCCCN)[C@H]2C1=O)C(N)=O
InChIKey: URIRKOHAMZPMCD-VYFUELDASA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro agonistic activity against tachykinin receptor 1 of guinea pig ileum longitudinal smooth muscle.
Measurement: EC50 = 5225 nM (pChEMBL 5.28000020980835)
Descriptors: MW 764.01, ALogP 1.77, HBA 8, HBD 5, PSA 197.03, QED 0.12
Compound (SMILES): Clc1ccc(N2CCN(C3CC[Si](c4ccccc4)(c4ccccc4)C3)CC2)cc1
InChIKey: PVBBHGSWUBHENU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity towards serotonin 5-HT2A receptor in rat cortical membranes using [3H]ketanserin as radioligand
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 433.07
Compound (SMILES): Cc1cccc(N2CCN(C3CC[Si](c4ccccc4)(c4ccccc4)C3)CC2)c1
InChIKey: ZQGONMVBCAYDDT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity towards serotonin 5-HT2A receptor in rat cortical membranes using [3H]ketanserin as radioligand
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 412.65
Compound (SMILES): Fc1ccc(N2CCN(C3CC[Si](c4ccccc4)(c4ccccc4)C3)CC2)cc1
InChIKey: SSIMRFYYUFVKNG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity towards serotonin 5-HT2A receptor in rat cortical membranes using [3H]ketanserin as radioligand
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 416.62
Compound (SMILES): CCN(CC)C[C@H]1C[C@@H]1c1ccccc1O
InChIKey: XWZXWOIUWIDZQF-YPMHNXCESA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35364
Assay: Inhibition of specific [3H]OH-DPAT binding at 5-hydroxytryptamine 1A receptor in rat hippocampal membranes
Measurement: Ki = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 219.33, ALogP 2.84, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): Fc1cccc(N2CCN(C3CC[Si](c4ccccc4)(c4ccccc4)C3)CC2)c1
InChIKey: DCXBUQGVLPCUDG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity towards serotonin 5-HT2A receptor in rat cortical membranes using [3H]ketanserin as radioligand
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 416.62
Compound (SMILES): CCCCCCC(C)(C)c1ccc([C@H]2C[C@@H](O)C[C@H]3CC[C@@H](CO)C[C@@H]32)c(O)c1
InChIKey: ZAELPWSCABXXAB-QXASVXAKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 binding to Cannabinoid receptor 1 in rat brain membranes
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 402.62, ALogP 5.9, HBA 3, HBD 3, PSA 60.69, QED 0.47
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@H]1CC=C(CO)C[C@H]21
InChIKey: SSQJFGMEZBFMNV-PMACEKPBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor transfected in CHO cells by [35]GTPgamma binding assay
Measurement: EC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 386.58, ALogP 6.22, HBA 3, HBD 2, PSA 49.69, QED 0.43
Compound (SMILES): c1ccc([Si]2(c3ccccc3)CCC(N3CCN(c4ncccn4)CC3)C2)cc1
InChIKey: IMRORAWGDQBJKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity towards serotonin 5-HT2A receptor in rat cortical membranes using [3H]ketanserin as radioligand
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 400.6
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(N)cc3nc2NC(=O)Nc2ccccc2)c1
InChIKey: GVPPAUNFTPWQSI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of the phosphorylation of a random glutamate-tyrosine (4:1) copolymer by isolated Fibroblast growth factor receptor 1.
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 415.45, ALogP 4.54, HBA 6, HBD 3, PSA 111.39, QED 0.44
Compound (SMILES): COc1c(C)c(C)c(Cl)c(C)c1C/C=C(\C)CCC(=O)O
InChIKey: NCPIPYZSWFATKS-UXBLZVDNSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human recombinant type II Inosine Monophosphate Dehydrogenase at 100 uM
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 310.82, ALogP 4.63, HBA 2, HBD 1, PSA 46.53, QED 0.78
Compound (SMILES): COc1c(C)c(C)c(Br)c(Cl)c1C/C=C(\C)CCC(=O)O
InChIKey: NNXMRBLCYGPCSC-WEVVVXLNSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human recombinant type II Inosine Monophosphate Dehydrogenase at 100 uM
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 375.69, ALogP 5.08, HBA 2, HBD 1, PSA 46.53, QED 0.71
Compound (SMILES): COc1c(C)c(C)c(C#N)c(Cl)c1C/C=C(\C)CCC(=O)O
InChIKey: UOMGFDOFBWDAOG-BJMVGYQFSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human recombinant type II Inosine Monophosphate Dehydrogenase at 100 uM
Measurement: IC50 = 681 nM (pChEMBL 6.170000076293945)
Descriptors: MW 321.8, ALogP 4.19, HBA 3, HBD 1, PSA 70.32, QED 0.8
Compound (SMILES): CCCN(CCC)C[C@H]1C[C@@H]1c1ccccc1OC
InChIKey: WHVTYDOFJSSONC-ZBFHGGJFSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35364
Assay: Inhibition of specific [3H]OH-DPAT binding at 5-hydroxytryptamine 1A receptor in rat hippocampal membranes
Measurement: Ki = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 261.41, ALogP 3.92, HBA 2, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): CNC(=O)Nc1nc2cc(N)ncc2cc1-c1cc(OC)cc(OC)c1
InChIKey: QBBDXJPRXHFUCL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of the phosphorylation of a random glutamate-tyrosine (4:1) copolymer by isolated Fibroblast growth factor receptor 1.
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 353.38, ALogP 2.65, HBA 6, HBD 3, PSA 111.39, QED 0.66
Compound (SMILES): COc1cc(C/C=C(\C)CCC(=O)O)c(OC)c(C)c1C
InChIKey: BARROKKXSLFRFZ-IZZDOVSWSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human recombinant inosine monophosphate dehydrogenase type II. 
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 292.38, ALogP 3.67, HBA 3, HBD 1, PSA 55.76, QED 0.78
Compound (SMILES): COc1c(C/C=C(\C)CCC(=O)O)cc(O)c(C)c1C
InChIKey: QPVAXQWELOLQIU-BJMVGYQFSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human recombinant type II Inosine Monophosphate Dehydrogenase at 100 uM
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.35, ALogP 3.37, HBA 3, HBD 2, PSA 66.76, QED 0.78
Compound (SMILES): O=c1c(-c2ccc(O)cc2)coc2cc(OCCC3OCCCO3)ccc12
InChIKey: LIMBZXDUHRQLDR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of Hamster Liver mitochondrial ALDH-2
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 368.39, ALogP 3.7, HBA 6, HBD 1, PSA 78.13, QED 0.74
Compound (SMILES): OC1(c2ccc(Cl)cc2)c2ccccc2C2=N[C@H]3CCCC[C@@H]3N21
InChIKey: KLRMDPMJYLBCKY-IJXZTRCJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to displace [3H]WIN-35428 from dopamine transporter on rat striatal membrane.
Measurement: IC50 = 34.2 nM (pChEMBL 7.46999979019165)
Descriptors: MW 338.84, ALogP 3.92, HBA 3, HBD 1, PSA 35.83, QED 0.86
Compound (SMILES): NC(=O)c1c[nH]c2ccc(-c3ccc(Nc4nccc(-c5ccc(S(=O)(=O)N6CCNCC6)cc5)n4)cc3)cc12
InChIKey: VAYBIKAXZPWVBH-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibitory activity against IKK1
Measurement: IC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 553.65, ALogP 3.73, HBA 7, HBD 4, PSA 146.1, QED 0.24
Compound (SMILES): Cc1cccc(C[C@H](Nc2ccc3c(c2)C(=O)N(C)C3=O)C(=O)N[C@H](C#N)COCc2cccc(C(=O)O)c2)c1
InChIKey: GQUVNJAOPRCORU-BVAGGSTKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against cathepsin L (catL)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 540.58, ALogP 3.17, HBA 7, HBD 3, PSA 148.83, QED 0.31
Compound (SMILES): C/C(=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O)CC/C=C(\C)[C@@H]1CC(=O)C(C)(C)O1
InChIKey: VGYPZLGWVQQOST-JUERRSSISA-N
Target: Alternative oxidase, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q26710
Assay: Inhibition of recombinant Trypanosoma brucei brucei alternative oxidase using ubiquinol-1 as substrate incubated for 2 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 420.93, ALogP 5.22, HBA 5, HBD 2, PSA 83.83, QED 0.47
Compound (SMILES): COc1ccc2c(c1)CCc1cccnc1C2=C1CCN(C(C)=O)CC1
InChIKey: LDENPNCRFIDJLK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Binding affinity to histamine H1 receptor in rat brain membranes was evaluated using [3H]-pyrilamine as radioligand
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 348.45, ALogP 3.63, HBA 3, HBD 0, PSA 42.43, QED 0.79