lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O
InChIKey: MYPYJXKWCTUITO-LYRMYLQWSA-N
Target: D-alanyl-D-alanine dipeptidase (SINGLE PROTEIN), Enterococcus faecium
UniProt: Q06241
Assay: Inhibition of D,D-dipeptidase activity Van X in Enterococcus faecium ATCC 51559 using D-alanyl-(R)-phenylthioglycine substrate
Measurement: Ki = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 1449.27
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@@]2(C)C(=O)CC[C@@]3(NC(=O)CSSCC(=O)N[C@@]23CCC(=O)[C@]4(C)Oc6c(O)ccc7c6[C@@]42CCN(C)C3C7)C1C5
InChIKey: SHVLHVKHJFEEHO-LIKQZKCKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibitory activity against Opioid receptor delta 1 binding to bovine striatal membrane
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 774.96, ALogP 2.91, HBA 12, HBD 4, PSA 157.74, QED 0.24
Compound (SMILES): Clc1cccnc1N1CCNCC1
InChIKey: HLCPXCHNWZGOMT-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Binding activity against alpha-1 adrenergic receptor from calf cerebral cortex, using [3H]-prazosin as the radioligand
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 197.67, ALogP 1.14, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): O=C(O)c1cccc(N2C(=O)C=CC2=O)c1
InChIKey: ZJGBFJBMTKEFNQ-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 55200 nM (pChEMBL 4.260000228881836)
Descriptors: MW 217.18, ALogP 0.81, HBA 3, HBD 1, PSA 74.68, QED 0.74
Compound (SMILES): NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CCc1ccccc1)NC(=O)C1C=CC2(CCNCC2)n2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)n21
InChIKey: DEDGUNPNSQYCMN-XPZBDPFPSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: In vitro binding affinity towards human motilin receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 721.82, ALogP 1.5, HBA 11, HBD 4, PSA 180.71, QED 0.15
Compound (SMILES): CCCCCCCNC=O
InChIKey: YAUHDTOEJHVKJO-UHFFFAOYSA-N
Target: All-trans-retinol dehydrogenase [NAD(+)] ADH1B (SINGLE PROTEIN), Homo sapiens
UniProt: P00325
Assay: Inhibition of human alcohol dehydrogenase beta 1 activity
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 143.23, ALogP 1.7, HBA 1, HBD 1, PSA 29.1, QED 0.43
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(Cl)c2)cc1OC1CCCC1
InChIKey: MMEBICMWOCRNJM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory potency against pig aortic PDE V.
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 345.83, ALogP 4.92, HBA 3, HBD 1, PSA 47.56, QED 0.84
Compound (SMILES): Nc1nccc(-c2c[nH]c3ccccc23)n1
InChIKey: QNMZWFNNJMGJPU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of full-length recombinant human His-tagged GSK3B recombinant in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 60 mins by TR-FRET based Lantha-screen Eu kinase assay
Measurement: IC50 = 14810 nM (pChEMBL 4.829999923706055)
Descriptors: MW 210.24, ALogP 2.21, HBA 3, HBD 2, PSA 67.59, QED 0.65
Compound (SMILES): Ic1cccnc1N1CCNCC1
InChIKey: YEMFQTAXPFSLAE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Binding activity against alpha-1 adrenergic receptor from calf cerebral cortex, using [3H]-prazosin as the radioligand
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 289.12, ALogP 1.1, HBA 3, HBD 1, PSA 28.16, QED 0.78
Compound (SMILES): COc1ccc(-c2ccc3c(c2)CN(C(=O)C(N)Cc2c(C)cc(O)cc2C)[C@H](C(=O)O)C3)cc1
InChIKey: CGEAURAKLLDRQE-AMVUTOCUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Compound was evaluated for binding affinity towards Opioid receptor mu 1 by displacing 125 I-FK-33824
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 474.56, ALogP 3.59, HBA 5, HBD 3, PSA 113.09, QED 0.5
Compound (SMILES): Brc1cccnc1N1CCNCC1
InChIKey: KYMBSIUPQJYAFF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Binding activity against alpha-1 adrenergic receptor from calf cerebral cortex, using [3H]-prazosin as the radioligand
Measurement: Ki = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 242.12, ALogP 1.25, HBA 3, HBD 1, PSA 28.16, QED 0.8
Compound (SMILES): Nc1cc[n+](Cc2ccc(OCc3ccccc3)cc2)cc1
InChIKey: ORDSGQFOXFENIJ-UHFFFAOYSA-O
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Compound was evaluated for its inhibitory activity against trypsin
Measurement: Ki = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 291.37, ALogP 3.18, HBA 2, HBD 1, PSA 39.13, QED 0.73
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCCO
InChIKey: WAMKRSMPERYEBH-OGDZRKEVSA-N
Target: Squalene epoxidase (SINGLE PROTEIN), Sus scrofa
UniProt: A7L861
Assay: Inhibition of pig squalene epoxidase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 386.66, ALogP 8.63, HBA 1, HBD 1, PSA 20.23, QED 0.22
Compound (SMILES): NC(=O)N/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: IAIWVQXQOWNYOU-FPYGCLRLSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 198.14, ALogP 0.19, HBA 5, HBD 2, PSA 123.76, QED 0.41
Compound (SMILES): N#Cc1cccnc1N1CCNCC1
InChIKey: QSMNQUURWIAXAA-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Binding activity against alpha-1 adrenergic receptor from calf cerebral cortex, using [3H]-prazosin as the radioligand
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 188.23, ALogP 0.36, HBA 4, HBD 1, PSA 51.95, QED 0.69
Compound (SMILES): FC(F)(F)c1cccnc1N1CCNCC1
InChIKey: FRFKCMNQNNNZNO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Binding activity against alpha-1 adrenergic receptor from calf cerebral cortex, using [3H]-prazosin as the radioligand
Measurement: Ki = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 231.22, ALogP 1.51, HBA 3, HBD 1, PSA 28.16, QED 0.79
Compound (SMILES): Nc1cccnc1N1CCNCC1
InChIKey: KZZRPCPYROZNOE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Binding activity against alpha-1 adrenergic receptor from calf cerebral cortex, using [3H]-prazosin as the radioligand
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 178.24, ALogP 0.07, HBA 4, HBD 2, PSA 54.18, QED 0.64
Compound (SMILES): c1ccc(CCC[C@H]2C3CCC(C3)[C@H]2NC2=NCCO2)cc1
InChIKey: PIAONGWBRPZERV-ZGUYJTEBSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Alpha-2A adrenergic receptor agonism measured as ability to inhibit forskolin-stimulated synthesis of cAMP
Measurement: EC50 = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 298.43, ALogP 3.4, HBA 3, HBD 1, PSA 33.62, QED 0.9
Compound (SMILES): CCC[C@H]1C2CCC(C2)[C@H]1NC1=NCCO1
InChIKey: IPQYPIRIGUBUAF-MMVSWEMESA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Alpha-2A adrenergic receptor agonism measured as ability to inhibit forskolin-stimulated synthesis of cAMP
Measurement: EC50 = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 222.33, ALogP 2.18, HBA 3, HBD 1, PSA 33.62, QED 0.79
Compound (SMILES): c1ccc(CC[C@H]2CCCC[C@@H]2NC2=NCCO2)cc1
InChIKey: MGQIWQQQIZXANT-CVEARBPZSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Inhibitory constant against human Alpha-2B adrenergic receptor expressed in Y-1 cells using [3H]rauwolscine
Measurement: Ki = 6.918 nM (pChEMBL 8.15999984741211)
Descriptors: MW 272.39, ALogP 3.15, HBA 3, HBD 1, PSA 33.62, QED 0.91
Compound (SMILES): Fc1cccnc1N1CCNCC1
InChIKey: HPYRNHPSWLCJKD-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Binding activity against alpha-1 adrenergic receptor from calf cerebral cortex, using [3H]-prazosin as the radioligand
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 181.21, ALogP 0.63, HBA 3, HBD 1, PSA 28.16, QED 0.69
Compound (SMILES): O=C(O)CCNC(=O)[C@H](Cc1ccccc1)C[C@@H](Cc1ccccc1)C(=O)O
InChIKey: JUUGRNXBMBREMY-RTBURBONSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity against Enkephalinase from rabbit using method 2 is determined.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 383.44, ALogP 2.77, HBA 3, HBD 3, PSA 103.7, QED 0.55
Compound (SMILES): NC(=O)[C@@H](CCc1ccccc1)NC(=O)C1C=CC2(CCNCC2)n2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)n21
InChIKey: HERXWAGCWWUDMS-ZMFCMNQTSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: In vitro binding affinity towards human motilin receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 560.61, ALogP 0.38, HBA 10, HBD 3, PSA 151.61, QED 0.34
Compound (SMILES): O=C(O)CCn1c2c(c3ccccc31)CC(NS(=O)(=O)c1ccc(F)cc1)CC2
InChIKey: LDXDSHIEDAPSSA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to prostanoid DP1 receptor
Measurement: Ki = 6140 nM (pChEMBL 5.210000038146973)
Descriptors: MW 416.47, ALogP 3.09, HBA 4, HBD 2, PSA 88.4, QED 0.65
Compound (SMILES): COc1cc(-c2nn([C@H]3CC[C@H](N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1ccccc1
InChIKey: OKRHYXZXYNXSAO-YHBQERECSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human src kinase.
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 540.67, ALogP 4.07, HBA 9, HBD 2, PSA 114.43, QED 0.38
Compound (SMILES): COc1ccc2c(c1)CN(C(=O)C(N)Cc1c(C)cc(O)cc1C)[C@H](C(=O)O)C2
InChIKey: GXOHMQXINVOICA-ANYOKISRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Compound was evaluated for binding affinity towards Opioid receptor mu 1 by displacing 125 I-FK-33824
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 398.46, ALogP 1.93, HBA 5, HBD 3, PSA 113.09, QED 0.71
Compound (SMILES): Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2cc(O)ccc2C[C@H]1C(=O)O
InChIKey: OANJLBHWZOEOBW-GGYWPGCISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Compound was evaluated for binding affinity towards Opioid receptor mu 1 by displacing 125 I-FK-33824
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 384.43, ALogP 1.62, HBA 5, HBD 4, PSA 124.09, QED 0.64
Compound (SMILES): CCCCCCCCCN1C(=O)C=CC1=O
InChIKey: UNJAMUMWPRRGHF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Displacement of [3H]ethanolamine from human recombinant FAAH by liquid scintillation counting
Measurement: IC50 = 40700 nM (pChEMBL 4.389999866485596)
Descriptors: MW 223.32, ALogP 2.66, HBA 2, HBD 0, PSA 37.38, QED 0.47
Compound (SMILES): CCCN(C=O)C1CCCC1
InChIKey: QZOXUNZOGUCKHW-UHFFFAOYSA-N
Target: Alcohol dehydrogenase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: P00326
Assay: Inhibition of human alcohol dehydrogenase gamma2 activity
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 155.24, ALogP 1.8, HBA 1, HBD 0, PSA 20.31, QED 0.57
Compound (SMILES): CO[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCCC(=O)O)C(=O)O
InChIKey: HWUUDUPOJSYHQD-RTBURBONSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat neutral endopeptidase by using GAAP as substrate
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 399.44, ALogP 2.59, HBA 4, HBD 3, PSA 112.93, QED 0.54
Compound (SMILES): O=C(O)CCNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)C[C@@H](Oc1ccccc1)C(=O)O
InChIKey: SSMMNRIZEJXIPT-ISKFKSNPSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat neutral endopeptidase by using GAAP as substrate
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 461.51, ALogP 4.03, HBA 4, HBD 3, PSA 112.93, QED 0.38
Compound (SMILES): CCCCc1nc2ccc([C@]3(C)C[C@H]4CCCN4O3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1.[Na+]
InChIKey: RFJXQODSDCJPHM-WFCMEMOQSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Binding affinity expressed as inhibitory concentration towards bovine adrenal cortex angiotensin II receptor was measured
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 561.69, ALogP 5.65, HBA 8, HBD 1, PSA 101.82, QED 0.26
Compound (SMILES): CC(C)CNC=O
InChIKey: XCTTVNSXEHWZBI-UHFFFAOYSA-N
Target: All-trans-retinol dehydrogenase [NAD(+)] ADH1B (SINGLE PROTEIN), Homo sapiens
UniProt: P00325
Assay: Inhibition of human alcohol dehydrogenase beta 1 activity
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 101.15, ALogP 0.39, HBA 1, HBD 1, PSA 29.1, QED 0.51
Compound (SMILES): O=CN(C1CCCC1)C1CCC1
InChIKey: DWGVYBRKKSJLNS-UHFFFAOYSA-N
Target: Alcohol dehydrogenase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: P00326
Assay: Inhibition of human alcohol dehydrogenase gamma2 activity
Measurement: Ki = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 167.25, ALogP 1.94, HBA 1, HBD 0, PSA 20.31, QED 0.59
Compound (SMILES): C=C(C)[C@@]12OC3(c4ccccc4)O[C@@H]1[C@@H]1C4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(=O)/C=C/c1ccccc1
InChIKey: OTTFLYUONKAFGT-BSQNJQRESA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Mus musculus
UniProt: P28867
Assay: Displacement of [3H]PDBu from protein kinase C delta C1b domain mutant (T8G)
Measurement: Ki = 86.6 nM (pChEMBL 7.059999942779541)
Descriptors: MW 628.67, ALogP 2.57, HBA 10, HBD 3, PSA 144.28, QED 0.19
Compound (SMILES): NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CCc1ccccc1)NC(=O)C1CCC2(CCNCC2)n2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)n21
InChIKey: PFKVNFAOBMPXFV-XPZBDPFPSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: In vitro binding affinity towards human motilin receptor
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 723.83, ALogP 1.72, HBA 11, HBD 4, PSA 180.71, QED 0.16
Compound (SMILES): CC(C)(C)c1onc(OCP(=O)(O)O)c1CC(N)C(=O)O
InChIKey: AGSOOCUNMTYPSE-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 322.25, ALogP 0.44, HBA 6, HBD 4, PSA 156.11, QED 0.55
Compound (SMILES): O=C([C@@H]1CCCN1C(=O)CCCc1ccccc1)N1CCCC1
InChIKey: HDRSLHFTJYMQIL-KRWDZBQOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: In vitro inhibitory activity against purified prolyl endopeptidase (PEP) from canine brain.
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 314.43, ALogP 2.62, HBA 2, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): COc1ccc(C(=O)Nc2c(F)cccc2F)cc1OC1CCCC1
InChIKey: XQZMYDIWLZMXHX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 347.36, ALogP 4.55, HBA 3, HBD 1, PSA 47.56, QED 0.86
Compound (SMILES): CCCOc1cc(C(=O)Nc2c(F)cccc2F)ccc1OC
InChIKey: PJMYTNYLKRJQSQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 321.32, ALogP 4.01, HBA 3, HBD 1, PSA 47.56, QED 0.87
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2Cl)cc1OC
InChIKey: IWUMYYACIJWYBI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 291.73, ALogP 3.61, HBA 3, HBD 1, PSA 47.56, QED 0.94
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2C#N)cc1OC1CCCC1
InChIKey: XNDAPYQQDHXWER-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory potency against pig aortic PDE V.
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 336.39, ALogP 4.14, HBA 4, HBD 1, PSA 71.35, QED 0.89
Compound (SMILES): CCN(C=O)C1CCCCC1
InChIKey: BNTVUXYRPWLPFG-UHFFFAOYSA-N
Target: Alcohol dehydrogenase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: P00326
Assay: Inhibition of human alcohol dehydrogenase gamma2 activity
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 155.24, ALogP 1.8, HBA 1, HBD 0, PSA 20.31, QED 0.57
Compound (SMILES): CN(C=O)C1CCCCC1
InChIKey: AWIIFLDEDWAYGJ-UHFFFAOYSA-N
Target: Alcohol dehydrogenase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: P00326
Assay: Inhibition of human alcohol dehydrogenase gamma2 activity
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 141.21, ALogP 1.41, HBA 1, HBD 0, PSA 20.31, QED 0.53
Compound (SMILES): CN1CCN([C@H]2CC[C@H](n3nc(-c4ccc(Nc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1
InChIKey: ZTIRNZHAFJWDRP-RQNOJGIXSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human src kinase.
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 482.64, ALogP 4.55, HBA 8, HBD 2, PSA 88.13, QED 0.43
Compound (SMILES): CN1CCN([C@H]2CC[C@H](n3nc(-c4ccc(NCc5cc6ccccc6[nH]5)cc4)c4c(N)ncnc43)CC2)CC1
InChIKey: DTAHSAPUHXWXSX-DIVCQZSQSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human src kinase.
Measurement: IC50 = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 535.7, ALogP 4.9, HBA 8, HBD 3, PSA 103.92, QED 0.28
Compound (SMILES): COc1cc(-c2nn([C@H]3CC[C@H](N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NS(=O)(=O)Nc1ccccc1
InChIKey: QFTYUTZSERAYJG-YHBQERECSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human src kinase.
Measurement: IC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 591.74, ALogP 3.58, HBA 10, HBD 3, PSA 143.53, QED 0.28
Compound (SMILES): Cc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc(-c4ccccc4)cn3)cc12
InChIKey: BKEIFYFYOIQSIO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Compound was tested for its inhibitory activity against 5-lipoxygenase in rat.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 539.08, ALogP 7.95, HBA 4, HBD 1, PSA 64.35, QED 0.21
Compound (SMILES): CN1CCC[C@@H]1Cc1c[nH]c2ccc(C(C)(C)C)cc12
InChIKey: PWWNBIOVLXARNT-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 270.42, ALogP 4.1, HBA 1, HBD 1, PSA 19.03, QED 0.87
Compound (SMILES): Cc1ccc2[nH]cc(C[C@H]3CCCN3C)c2c1
InChIKey: DLVUMTZHLNUJRV-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 228.34, ALogP 3.11, HBA 1, HBD 1, PSA 19.03, QED 0.84
Compound (SMILES): O=C(O)[C@H]1CN(CCCP(=O)(O)O)CCN1
InChIKey: CUVGUPIVTLGRGI-SSDOTTSWSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2B expressed in Xenopus oocytes
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 252.21, ALogP -1.09, HBA 4, HBD 4, PSA 110.1, QED 0.46
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(C)c2)cc1OC1CCCC1
InChIKey: KFVBWKXHHCTERA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory potency against pig aortic PDE V.
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 325.41, ALogP 4.58, HBA 3, HBD 1, PSA 47.56, QED 0.88
Compound (SMILES): CC(C)c1ccc2[nH]cc(C[C@H]3CCCN3C)c2c1
InChIKey: PIMBMKVCNRFHIK-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 256.39, ALogP 3.93, HBA 1, HBD 1, PSA 19.03, QED 0.88
Compound (SMILES): c1ccc([C@H]2CCCC[C@@H]2NC2=NCCO2)cc1
InChIKey: NATLAODAVOGBDD-KGLIPLIRSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Inhibitory constant against human Alpha-2B adrenergic receptor expressed in Y-1 cells using [3H]rauwolscine
Measurement: Ki = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 244.34, ALogP 2.69, HBA 3, HBD 1, PSA 33.62, QED 0.87
Compound (SMILES): CC1Cc2c(OCc3ccc4ccccc4n3)ccc3c2c(c(CC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)S1
InChIKey: BPNVEWHXKSVOQN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Compound was tested for its inhibitory activity against 5-lipoxygenase in rat.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 571.14, ALogP 8.16, HBA 5, HBD 1, PSA 64.35, QED 0.2
Compound (SMILES): Nc1ccc(Cc2ccc(OCc3ccccc3)cc2)cc1
InChIKey: HJSYSUWMWUUCEF-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Compound was evaluated for its inhibitory activity against trypsin
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 289.38, ALogP 4.44, HBA 2, HBD 1, PSA 35.25, QED 0.7
Compound (SMILES): c1ccc(C[C@H]2C3CCC(C3)[C@H]2NC2=NCCO2)cc1
InChIKey: NUMRIDYCRYHYHT-SSHXOBKSSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Inhibitory constant against human Alpha-2B adrenergic receptor expressed in Y-1 cells using [3H]rauwolscine
Measurement: Ki = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 270.38, ALogP 2.62, HBA 3, HBD 1, PSA 33.62, QED 0.92
Compound (SMILES): C(=C/c1ccccc1)\C[C@H]1C2CCC(C2)[C@H]1NC1=NCCO1
InChIKey: RCLSMBSYDRCUSB-CEBMEMTBSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Alpha-2A adrenergic receptor agonism measured as ability to inhibit forskolin-stimulated synthesis of cAMP
Measurement: EC50 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 296.41, ALogP 3.48, HBA 3, HBD 1, PSA 33.62, QED 0.92
Compound (SMILES): c1ccc(C[C@H]2CCCC[C@@H]2NC2=NCCO2)cc1
InChIKey: YEPGXJIOCYXZAI-CABCVRRESA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Inhibitory constant against human Alpha-2B adrenergic receptor expressed in Y-1 cells using [3H]rauwolscine
Measurement: Ki = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 258.36, ALogP 2.76, HBA 3, HBD 1, PSA 33.62, QED 0.9
Compound (SMILES): c1ccc(CCC[C@H]2CCCC[C@@H]2NC2=NCCO2)cc1
InChIKey: UDQDKOIZHDPWGR-SJORKVTESA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Inhibitory constant against human Alpha-2B adrenergic receptor expressed in Y-1 cells using [3H]rauwolscine
Measurement: Ki = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 286.42, ALogP 3.54, HBA 3, HBD 1, PSA 33.62, QED 0.9
Compound (SMILES): CC1=CC23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1ccccc1)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIKey: VYLJAGRINUHTSF-KTOZFIMGSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Mus musculus
UniProt: P28867
Assay: Displacement of [3H]PDBu from protein kinase C delta C1b domain mutant (T8G)
Measurement: Ki = 3.14 nM (pChEMBL 8.5)
Descriptors: MW 452.55, ALogP 2.68, HBA 6, HBD 3, PSA 104.06, QED 0.48
Compound (SMILES): COC(=O)[C@@H](CCc1ccccc1)NC(=O)C1C=CC2(CCNCC2)n2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)n21
InChIKey: JUVGFTIWKHIIEO-WTQRLHSKSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: In vitro binding affinity towards human motilin receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 575.62, ALogP 1.07, HBA 11, HBD 2, PSA 134.82, QED 0.3
Compound (SMILES): O=CNCc1ccccc1
InChIKey: IIBOGKHTXBPGEI-UHFFFAOYSA-N
Target: All-trans-retinol dehydrogenase [NAD(+)] ADH1B (SINGLE PROTEIN), Homo sapiens
UniProt: P00325
Assay: Inhibition of human alcohol dehydrogenase beta 1 activity
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 135.17, ALogP 0.93, HBA 1, HBD 1, PSA 29.1, QED 0.61
Compound (SMILES): COc1ccc(-c2cc3c(cc2OC)CN(C(=O)C(N)Cc2c(C)cc(O)cc2C)[C@H](C(=O)O)C3)cc1
InChIKey: OJPCPUPFXXXFDC-AMVUTOCUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Compound was evaluated for binding affinity towards Opioid receptor mu 1 by displacing 125 I-FK-33824
Measurement: IC50 = 4640 nM (pChEMBL 5.329999923706055)
Descriptors: MW 504.58, ALogP 3.6, HBA 6, HBD 3, PSA 122.32, QED 0.45
Compound (SMILES): NCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: OGSPWJRAVKPPFI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 249.1, ALogP -1.27, HBA 4, HBD 6, PSA 161.31, QED 0.33
Compound (SMILES): CC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: DBVJJBKOTRCVKF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 206.03, ALogP -0.99, HBA 3, HBD 5, PSA 135.29, QED 0.37
Compound (SMILES): NC(=O)[C@H](CCc1ccccc1)NC(=O)C1C=CC2(CCNCC2)n2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)n21
InChIKey: HERXWAGCWWUDMS-HMTLIYDFSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: In vitro binding affinity towards human motilin receptor
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 560.61, ALogP 0.38, HBA 10, HBD 3, PSA 151.61, QED 0.34
Compound (SMILES): Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2cc(-c3ccsc3)ccc2C[C@H]1C(=O)O
InChIKey: XJUFWAWETNPMLY-WCSIJFPASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Compound was evaluated for binding affinity towards Opioid receptor mu 1 by displacing 125 I-FK-33824
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 450.56, ALogP 3.65, HBA 5, HBD 3, PSA 103.86, QED 0.55
Compound (SMILES): FC(F)(F)c1cc(CO[C@H]2C3CCN(CC3)[C@@H]2C(c2ccccc2)c2ccccc2)cc(C(F)(F)F)c1
InChIKey: NNQQINUYFDRYPI-SXOMAYOGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for binding affinity by measuring displacement of [125I]SP from human NK-1 receptor in CHO Cells
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 519.53, ALogP 7.54, HBA 2, HBD 0, PSA 12.47, QED 0.31
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: ZJBUCZFZQXPYFC-JOFXVPDFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 544.69, ALogP 4.51, HBA 5, HBD 4, PSA 107.89, QED 0.3
Compound (SMILES): FC(F)(F)c1cc(CO[C@@H]2C3CCN(CC3)[C@@H]2C(c2ccccc2)c2ccccc2)cc(C(F)(F)F)c1
InChIKey: NNQQINUYFDRYPI-KAYWLYCHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for binding affinity by measuring displacement of [125I]SP from human NK-1 receptor in CHO Cells
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 519.53, ALogP 7.54, HBA 2, HBD 0, PSA 12.47, QED 0.31
Compound (SMILES): O=CN(C1CCC1)C1CCC1
InChIKey: IPYMWTCHJSYZFM-UHFFFAOYSA-N
Target: Alcohol dehydrogenase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: P00326
Assay: Inhibition of human alcohol dehydrogenase gamma2 activity
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 153.22, ALogP 1.55, HBA 1, HBD 0, PSA 20.31, QED 0.56
Compound (SMILES): Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2cc(-c3cc4ccccc4o3)ccc2C[C@H]1C(=O)O
InChIKey: HKVDELXIQDZGLV-BBMPLOMVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Compound was evaluated for binding affinity towards Opioid receptor mu 1 by displacing 125 I-FK-33824
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 484.55, ALogP 4.33, HBA 5, HBD 3, PSA 117, QED 0.39
Compound (SMILES): O=CNC1CCCC1
InChIKey: WYLHQTSQMKMTGM-UHFFFAOYSA-N
Target: All-trans-retinol dehydrogenase [NAD(+)] ADH1B (SINGLE PROTEIN), Homo sapiens
UniProt: P00325
Assay: Inhibition of human alcohol dehydrogenase beta 1 activity
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 113.16, ALogP 0.67, HBA 1, HBD 1, PSA 29.1, QED 0.52
Compound (SMILES): FC(F)(F)c1cc(CO[C@@H]2C3CCN(CC3)[C@H]2C(c2ccccc2)c2ccccc2)cc(C(F)(F)F)c1
InChIKey: NNQQINUYFDRYPI-RRPNLBNLSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for binding affinity by measuring displacement of [125I]SP from human NK-1 receptor in CHO Cells
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 519.53, ALogP 7.54, HBA 2, HBD 0, PSA 12.47, QED 0.31
Compound (SMILES): O=C(O)CCC(=O)N[C@@H](CCC(=O)O)Cc1ccc(-c2ccccc2)cc1
InChIKey: VRSUMLWKSZXAQR-SFHVURJKSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat neutral endopeptidase by using GAAP as substrate
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 369.42, ALogP 3.11, HBA 3, HBD 3, PSA 103.7, QED 0.6
Compound (SMILES): COc1cc2c(cc1-c1ccccc1)C[C@@H](C(=O)O)N(C(=O)C(N)Cc1c(C)cc(O)cc1C)C2
InChIKey: JQQJVDLTTALLLS-BBMPLOMVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Compound was evaluated for binding affinity towards Opioid receptor mu 1 by displacing 125 I-FK-33824
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.56, ALogP 3.59, HBA 5, HBD 3, PSA 113.09, QED 0.5
Compound (SMILES): O=CNC1CCC1
InChIKey: MFXUSQSDQJBLBN-UHFFFAOYSA-N
Target: All-trans-retinol dehydrogenase [NAD(+)] ADH1B (SINGLE PROTEIN), Homo sapiens
UniProt: P00325
Assay: Inhibition of human alcohol dehydrogenase beta 1 activity
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 99.13, ALogP 0.28, HBA 1, HBD 1, PSA 29.1, QED 0.5
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SZBULDQSDUXAPJ-XNIJJKJLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Evaluated for binding affinity against Adenosine A1 receptor
Measurement: IC50 = 0.8511 nM (pChEMBL 9.069999694824219)
Descriptors: MW 349.39, ALogP 0.18, HBA 9, HBD 4, PSA 125.55, QED 0.62
Compound (SMILES): Clc1cccc(N2CCNCC2)n1
InChIKey: KQFRTJUIRPBBAB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Binding activity against alpha-1 adrenergic receptor from calf cerebral cortex, using [3H]-prazosin as the radioligand
Measurement: Ki = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 197.67, ALogP 1.14, HBA 3, HBD 1, PSA 28.16, QED 0.69
Compound (SMILES): CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2SCC4)CC1
InChIKey: NJCJBUHJQLFDSW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 363.41, ALogP 1.7, HBA 6, HBD 1, PSA 65.78, QED 0.88
Compound (SMILES): CCC(Sc1ccccc1)C(=O)OC1CC2CCC(C1)N2C
InChIKey: HOVVTKGSYSJEIG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 319.47, ALogP 3.73, HBA 4, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): Nc1nccc(-c2c[nH]c3c(Br)ccc(O)c23)n1
InChIKey: USBKPWRTJAXTBS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of Extracellular signal-regulated kinase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.13, ALogP 2.68, HBA 4, HBD 3, PSA 87.82, QED 0.64
Compound (SMILES): Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1
InChIKey: PKQJCYXKRNGUKQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 kinase (unknown origin) using 5-FAM-labeled BAD peptide as substrate after 90 mins by fluorescence polarization assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 289.14, ALogP 2.97, HBA 3, HBD 2, PSA 67.59, QED 0.72
Compound (SMILES): O=[N+]([O-])c1cccnc1N1CCNCC1
InChIKey: HSAKGWZDXDRYTB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Binding activity against alpha-1 adrenergic receptor from calf cerebral cortex, using [3H]-prazosin as the radioligand
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 208.22, ALogP 0.4, HBA 5, HBD 1, PSA 71.3, QED 0.56
Compound (SMILES): NCCCOP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O
InChIKey: WLNPFFJULRQOST-JZHWRPJLSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14643
Assay: Dissociation constant using IP3-binding domain (IBD) of human Type 1 inositol 1,4,5-trisphosphate receptor
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 477.19, ALogP -3.11, HBA 11, HBD 9, PSA 275.99, QED 0.11
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1OC1CCCC1
InChIKey: BONNQQPWAYIUCH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 379.38, ALogP 5.29, HBA 3, HBD 1, PSA 47.56, QED 0.77
Compound (SMILES): COc1ccc(C(=O)Nc2c(F)cccc2F)cc1OC1CCCCC1
InChIKey: HYFCFVOGFZPFSU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 361.39, ALogP 4.94, HBA 3, HBD 1, PSA 47.56, QED 0.82
Compound (SMILES): CCCCNC=O
InChIKey: QQGNLKJAIVSNCO-UHFFFAOYSA-N
Target: All-trans-retinol dehydrogenase [NAD(+)] ADH1B (SINGLE PROTEIN), Homo sapiens
UniProt: P00325
Assay: Inhibition of human alcohol dehydrogenase beta 1 activity
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 101.15, ALogP 0.53, HBA 1, HBD 1, PSA 29.1, QED 0.41
Compound (SMILES): N[C@H]1CCc2ccccc2[C@@H]1O
InChIKey: IIMSEFZOOYSTDO-UWVGGRQHSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Binding affinity to phenylethanolamine N-methyltransferase(PNMT) in bovine
Measurement: Ki = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 163.22, ALogP 0.99, HBA 2, HBD 2, PSA 46.25, QED 0.6
Compound (SMILES): CN(C)CCc1ccccc1
InChIKey: TXOFSCODFRHERQ-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA16 CHO-K1 cells coexpressed with Galpha16 protein assessed as internal calcium mobilization by calcium 3 assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 149.24, ALogP 1.79, HBA 1, HBD 0, PSA 3.24, QED 0.63
Compound (SMILES): CNCCCCc1ccccc1
InChIKey: TXYKOQZEJZWJEN-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of L3MBTL3 by alpha-screening
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 163.26, ALogP 2.23, HBA 1, HBD 1, PSA 12.03, QED 0.66
Compound (SMILES): Cc1ccnc(N2CCNCC2)c1Cl
InChIKey: GYLDNNSIAUVXSR-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Binding activity against alpha-1 adrenergic receptor from calf cerebral cortex, using [3H]-prazosin as the radioligand
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 211.7, ALogP 1.45, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): Clc1cnc(N2CCNCC2)c(Cl)c1
InChIKey: BOJIHPXIMSXHDU-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Binding activity against alpha-1 adrenergic receptor from calf cerebral cortex, using [3H]-prazosin as the radioligand
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 232.11, ALogP 1.8, HBA 3, HBD 1, PSA 28.16, QED 0.8
Compound (SMILES): CN1CCN(c2ncccc2Br)CC1
InChIKey: UQIOJCBARSSJKK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Binding activity against alpha-1 adrenergic receptor from calf cerebral cortex, using [3H]-prazosin as the radioligand
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 256.15, ALogP 1.6, HBA 3, HBD 0, PSA 19.37, QED 0.76
Compound (SMILES): O=CNC1CC1
InChIKey: AWQVKAURKXXOCG-UHFFFAOYSA-N
Target: All-trans-retinol dehydrogenase [NAD(+)] ADH1B (SINGLE PROTEIN), Homo sapiens
UniProt: P00325
Assay: Inhibition of human alcohol dehydrogenase beta 1 activity
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 85.11, ALogP -0.11, HBA 1, HBD 1, PSA 29.1, QED 0.47
Compound (SMILES): Nc1nccc(-c2c[nH]c3cc(Br)ccc23)n1
InChIKey: VBPYLWZBNRFLEM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A using myelin protein as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 289.14, ALogP 2.97, HBA 3, HBD 2, PSA 67.59, QED 0.72
Compound (SMILES): O=C(OC1CN2CCC1CC2)[C@](O)(c1ccccc1)c1ccc(CF)cc1
InChIKey: WYNSCFORRAXQPA-IAXKEJLGSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: In vitro binding affinity against rat heart membrane using [3H]-AF-DX-384
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 369.44, ALogP 3.03, HBA 4, HBD 1, PSA 49.77, QED 0.82
Compound (SMILES): Nc1nccc(-c2c[nH]c3cccc(O)c23)n1
InChIKey: SZOKTSDFOPVLFD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of glycogen synthase kinase-3 beta
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 226.24, ALogP 1.91, HBA 4, HBD 3, PSA 87.82, QED 0.59
Compound (SMILES): CCCCc1nc2ccc([C@@]3(C)C[C@@H]4CCCN4O3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1.[Na+]
InChIKey: RFJXQODSDCJPHM-YDVZFRQSSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Binding affinity expressed as inhibitory concentration towards bovine adrenal cortex angiotensin II receptor was measured
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 561.69, ALogP 5.65, HBA 8, HBD 1, PSA 101.82, QED 0.26
Compound (SMILES): NC(=O)[C@@H](CCc1ccccc1)NC(=O)[C@@H](CCc1ccccc1)NC(=O)C1CCC2(CCNCC2)n2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)n21
InChIKey: PFKVNFAOBMPXFV-KCUXUGRMSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: In vitro binding affinity towards human motilin receptor
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 723.83, ALogP 1.72, HBA 11, HBD 4, PSA 180.71, QED 0.16
Compound (SMILES): CC(C)(C)c1ccc2[nH]cc(CCN3CCCC3)c2c1
InChIKey: ZNDNOOKJSLYNFH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 270.42, ALogP 4.1, HBA 1, HBD 1, PSA 19.03, QED 0.89
Compound (SMILES): CCc1ccc2[nH]cc(C[C@H]3CCCN3C)c2c1
InChIKey: XQBUOODGXPTQOQ-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 242.37, ALogP 3.37, HBA 1, HBD 1, PSA 19.03, QED 0.87
Compound (SMILES): CN(C)CCC(=O)c1ccccc1
InChIKey: QMNXJNURJISYMS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor in bovine cerebellum using 2.0 nM [3H]haloperidol in the presence of 25 nM unlabeled spiperone
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 177.25, ALogP 1.82, HBA 2, HBD 0, PSA 20.31, QED 0.65
Compound (SMILES): CN(C)CCCCc1ccccc1
InChIKey: VTFLIYPNOKEFRW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Inhibitory activity against 5-hydroxytryptamine 1B receptor of rat striatal membrane homogenate using [3H]5-HT as the radioligand.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 177.29, ALogP 2.57, HBA 1, HBD 0, PSA 3.24, QED 0.62
Compound (SMILES): O=C(OC1CN2CCC1CC2)[C@@](O)(c1ccccc1)c1ccc(I)cc1
InChIKey: MHBGDNWDRYOZPX-VGAJERRHSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: In vitro binding affinity against rat heart membrane using [3H]-AF-DX-384
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 463.31, ALogP 3.16, HBA 4, HBD 1, PSA 49.77, QED 0.56
Compound (SMILES): O=C(OC1CN2CCC1CC2)[C@@](O)(c1ccccc1)c1ccc(CF)cc1
InChIKey: WYNSCFORRAXQPA-LWMIZPGFSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: In vitro binding affinity against rat heart membrane using [3H]-AF-DX-384
Measurement: Ki = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 369.44, ALogP 3.03, HBA 4, HBD 1, PSA 49.77, QED 0.82
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN2CC(C)(c3ccccc3)CC2C1
InChIKey: CNZZVIOBKWRMHA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against Dopamine receptor D1 at 10e-3 M concentration using cis-[3H]flupenthixol in rat striatal tissue
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 413.95, ALogP 3.86, HBA 4, HBD 2, PSA 67.59, QED 0.75
Compound (SMILES): CCc1ccc2[nH]cc(CCN(C)C)c2c1
InChIKey: ZEHXYLDGQMEYAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]-5-HT from human 5-hydroxytryptamine 1D receptor beta
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 216.33, ALogP 2.83, HBA 1, HBD 1, PSA 19.03, QED 0.83
Compound (SMILES): CCc1ccc2[nH]cc(CCN3CCCC3)c2c1
InChIKey: PWLIYMBPGFVKOO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 1625 nM (pChEMBL 5.789999961853027)
Descriptors: MW 242.37, ALogP 3.37, HBA 1, HBD 1, PSA 19.03, QED 0.87
Compound (SMILES): CC(C)c1ccc2[nH]cc(CCN(C)C)c2c1
InChIKey: XCYBFXZGVQDMFZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 230.35, ALogP 3.4, HBA 1, HBD 1, PSA 19.03, QED 0.85
Compound (SMILES): O=CNC1CCCCC1
InChIKey: SWGXDLRCJNEEGZ-UHFFFAOYSA-N
Target: All-trans-retinol dehydrogenase [NAD(+)] ADH1B (SINGLE PROTEIN), Homo sapiens
UniProt: P00325
Assay: Inhibition of human alcohol dehydrogenase beta 1 activity
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 127.19, ALogP 1.07, HBA 1, HBD 1, PSA 29.1, QED 0.55
Compound (SMILES): O=C(OC1CN2CCC1CC2)[C@@](O)(c1ccccc1)c1ccc(CCF)cc1
InChIKey: AXYNUUVRRMNNRY-JFGZAKSSSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: In vitro binding affinity against rat heart membrane using [3H]-AF-DX-384
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 383.46, ALogP 3.07, HBA 4, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): CC(C)NC=O
InChIKey: KVTGAKFJRLBHLU-UHFFFAOYSA-N
Target: All-trans-retinol dehydrogenase [NAD(+)] ADH1B (SINGLE PROTEIN), Homo sapiens
UniProt: P00325
Assay: Inhibition of human alcohol dehydrogenase beta 1 activity
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 87.12, ALogP 0.14, HBA 1, HBD 1, PSA 29.1, QED 0.48
Compound (SMILES): CC(C)c1ccc2[nH]cc(CCN3CCCC3)c2c1
InChIKey: BCHGFZYQLYUXBO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 256.39, ALogP 3.93, HBA 1, HBD 1, PSA 19.03, QED 0.88
Compound (SMILES): CCCCCCCC(=O)N1CCC[C@H]1C(=O)N1CCCC1
InChIKey: FNZKDUXXKIFDBI-HNNXBMFYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70196
Assay: Inhibition of POP in Sprague-Dawley rat brain homogenates
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 294.44, ALogP 2.96, HBA 2, HBD 0, PSA 40.62, QED 0.68
Compound (SMILES): O=C(N[C@@H]1c2ccccc2C[C@@H]1c1ccc(O)cc1)C(c1ccccc1)c1ccccc1
InChIKey: ZPORBGGQIAIHNC-IXCJQBJRSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase 1 from rat hepatic microsomes at 10 uM
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 419.52, ALogP 5.72, HBA 2, HBD 2, PSA 49.33, QED 0.43
Compound (SMILES): O=C1C2C(C(=O)N1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl
InChIKey: ALWRYSHRLGINAM-BNVVDKPPSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Inhibitory activity against chymotrypsinogen
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 550.95, ALogP 4.28, HBA 7, HBD 1, PSA 135.69, QED 0.26