lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C1
InChIKey: XKMSQSCAHABXOM-DEGSFCBCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain membrane
Measurement: IC50 = 0.035 nM (pChEMBL 10.460000038146973)
Descriptors: MW 613.76, ALogP 2.06, HBA 6, HBD 5, PSA 167.85, QED 0.21
Compound (SMILES): Clc1ccccc1-c1nnc2sc(CCc3ccccc3)nn12
InChIKey: HKUPKSIPQYZAGG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 340.84, ALogP 4.29, HBA 5, HBD 0, PSA 43.08, QED 0.56
Compound (SMILES): c1nc(NCC2CCCO2)c2nc[nH]c2n1
InChIKey: LENVLIGMCGROIW-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 219.25, ALogP 0.94, HBA 5, HBD 2, PSA 75.72, QED 0.8
Compound (SMILES): CNc1nc(N)c(C(=O)C(C)(C)C)s1
InChIKey: XSDKNOYDEMFNSY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 213.31, ALogP 2, HBA 5, HBD 2, PSA 68.01, QED 0.74
Compound (SMILES): Cc1c(Cc2ccccc2)c(=O)oc2cc(O)cc(O)c12
InChIKey: UKYMHVBZOSPIOA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 282.3, ALogP 3.1, HBA 4, HBD 2, PSA 70.67, QED 0.71
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN(CCN2CCOCC2)[C@H]2CCN(Cc3ccccc3)C2=O)cc1
InChIKey: IFKNNGQQPZYHEM-NDEPHWFRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 498.63, ALogP 2.74, HBA 7, HBD 0, PSA 77.63, QED 0.43
Compound (SMILES): CN1C[C@@H]2CN(c3cncc(-c4ccccc4)c3)C[C@@H]2C1.O=C(O)/C=C/C(=O)O
InChIKey: VVHACNPTYPROIF-OVGDKJIOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 279.39, ALogP 2.75, HBA 3, HBD 0, PSA 19.37, QED 0.84
Compound (SMILES): O=C(O)C(F)(F)F.c1ccc(-c2ccc(N3C[C@H]4CNC[C@H]4C3)cn2)cc1
InChIKey: ABQUBNUKMFUKME-KBGJBQQCSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 265.36, ALogP 2.4, HBA 3, HBD 1, PSA 28.16, QED 0.9
Compound (SMILES): C[N+]1(C)C[C@H]2CN(c3ccc(Cl)nc3)C[C@H]2C1.[I-]
InChIKey: BJIQILLXAFKVGI-NJJJQDLFSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 252.77, ALogP 1.88, HBA 2, HBD 0, PSA 16.13, QED 0.56
Compound (SMILES): O=C(O)C(F)(F)F.c1ccc(N2C[C@H]3CNC[C@H]3C2)nc1
InChIKey: KJPXDQQJFAECJA-JMVWIVNTSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 189.26, ALogP 0.74, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): C[C@@H]1C[C@@H](O)[C@@H]2[C@H](O)[C@H](O)[C@@H](CO)N21
InChIKey: PIBHCJDPQRCONN-MVEQLIQHSA-N
Target: Lactase/phlorizin hydrolase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02401
Assay: Inhibition of rat intestinal lactase assessed as p-nitrophenol release after 30 mins by spectrophotometry
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 203.24, ALogP -2.09, HBA 5, HBD 4, PSA 84.16, QED 0.39
Compound (SMILES): C=C(CO)c1ccc(-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)c(C(=O)Nc2ccc(C(=N)N)cc2)c1
InChIKey: KTKCXWRXASRRSD-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 514.58, ALogP 3.98, HBA 5, HBD 6, PSA 165.6, QED 0.18
Compound (SMILES): C=C(CCO)c1ccc(-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)c(C(=O)Nc2ccc(C(=N)N)cc2)c1
InChIKey: BUIUMQPEDCQMFD-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: IC50 = 0.358 nM (pChEMBL 9.449999809265137)
Descriptors: MW 528.61, ALogP 4.37, HBA 5, HBD 6, PSA 165.6, QED 0.16
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N[C@H](Cc2cn(Cc3cccc(C(F)(F)F)c3)c3ccccc23)C(=O)O)cc1
InChIKey: CPKGYSISBWMCAJ-AREMUKBSSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 570.59, ALogP 5.08, HBA 5, HBD 2, PSA 97.63, QED 0.26
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N[C@H](Cc2cn(Cc3ccc(C(F)(F)F)cc3)c3ccccc23)C(=O)O)cc1
InChIKey: VFILZQFILMXELU-AREMUKBSSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 570.59, ALogP 5.08, HBA 5, HBD 2, PSA 97.63, QED 0.26
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N[C@H](Cc2cn(Cc3ccc(C)cc3)c3ccccc23)C(=O)O)cc1
InChIKey: VLOCVPZJBFHFHN-HHHXNRCGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 516.62, ALogP 4.37, HBA 5, HBD 2, PSA 97.63, QED 0.31
Compound (SMILES): c1ccc(CCc2nn3c(-c4ccncc4)nnc3s2)cc1
InChIKey: NMZPCHXMOCLPDB-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 307.38, ALogP 3.03, HBA 6, HBD 0, PSA 55.97, QED 0.58
Compound (SMILES): COc1ccccc1-c1nnc(N)[nH]1
InChIKey: VPYFFIZLDRLOFQ-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 190.21, ALogP 1.06, HBA 4, HBD 2, PSA 76.82, QED 0.74
Compound (SMILES): CNc1nc(N)c(C(=O)c2ccccc2)s1
InChIKey: SQWPGESDJHLLBD-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 233.3, ALogP 2, HBA 5, HBD 2, PSA 68.01, QED 0.8
Compound (SMILES): CC(Nc1c[nH]c(=O)[nH]c1=O)c1ccccc1
InChIKey: PVIKSBZFUSEAMF-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 231.25, ALogP 1.24, HBA 3, HBD 3, PSA 77.75, QED 0.74
Compound (SMILES): CCCCCCCn1c(-c2ccc(O)c(O)c2)nc2cc3[nH]c(=O)c(C(C)C)nc3cc21
InChIKey: GXJBSKCAFUXQDH-UHFFFAOYSA-N
Target: Testis-specific serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA7
Assay: Inhibition of TSSK1-catalyzed phosphorylation of AALVRQMSVAFFFK substrate by LC-MS based HTP assay in presence of Pep8-(O2)
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 434.54, ALogP 5.44, HBA 6, HBD 3, PSA 104.03, QED 0.25
Compound (SMILES): CC(C)c1nc2cc3c(cc2[nH]c1=O)nc(-c1ccc(C(=O)O)cc1)n3CCCc1ccccc1
InChIKey: NWMCTCYXKOJJHI-UHFFFAOYSA-N
Target: Testis-specific serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA7
Assay: Inhibition of TSSK1-catalyzed phosphorylation of AALVRQMSVAFFFK substrate by LC-MS based HTP assay in presence of Pep8-(O2)
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 466.54, ALogP 5.39, HBA 5, HBD 2, PSA 100.87, QED 0.33
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN(CCN2CCNCC2)[C@H]2CCN(Cc3ccccc3)C2=O)cc1
InChIKey: HICPZJOPGHLRGA-NDEPHWFRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 497.65, ALogP 2.31, HBA 7, HBD 1, PSA 80.43, QED 0.46
Compound (SMILES): CCOc1ncc(C#Cc2cccc(C)c2)cn1
InChIKey: LZJPKUYOMGXTBK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate-induced response
Measurement: IC50 = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 238.29, ALogP 2.58, HBA 3, HBD 0, PSA 35.01, QED 0.75
Compound (SMILES): CNc1ncc(C#Cc2ccccc2)cn1
InChIKey: QYULUNXYZOOROK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 209.25, ALogP 1.92, HBA 3, HBD 1, PSA 37.81, QED 0.73
Compound (SMILES): CNc1ncc(C#Cc2cccc(C)c2)cn1
InChIKey: CTIRMQCDZFOVQK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulator activity at rat mGlu5 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced response relative to glutamate
Measurement: EC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 223.28, ALogP 2.23, HBA 3, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): C(#Cc1ncccn1)c1ccccc1
InChIKey: JGGFEZRQOSIEGG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate-induced response
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 180.21, ALogP 1.88, HBA 2, HBD 0, PSA 25.78, QED 0.58
Compound (SMILES): Cc1cccc(C#Cc2ncccn2)c1
InChIKey: GHGMWMJKRGZKMW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate-induced response
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 194.24, ALogP 2.18, HBA 2, HBD 0, PSA 25.78, QED 0.6
Compound (SMILES): O=C(O)C(F)(F)F.c1cc(N2C[C@H]3CNC[C@H]3C2)ccn1
InChIKey: YXZVOAUUFJHHQB-JMVWIVNTSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 189.26, ALogP 0.74, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): O=C(O)C(F)(F)F.c1ccc(-c2ccc(N3C[C@H]4CNC[C@H]4C3)nc2)cc1
InChIKey: NMKDIOUDWUZSTM-FAESNJTISA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 265.36, ALogP 2.4, HBA 3, HBD 1, PSA 28.16, QED 0.9
Compound (SMILES): CN1C[C@@H]2CN(c3ccc(-c4ccccc4)cn3)C[C@@H]2C1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: PHVVZOUZVXDZHS-OKZTUQRJSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 279.39, ALogP 2.75, HBA 3, HBD 0, PSA 19.37, QED 0.84
Compound (SMILES): O=C(O)C(F)(F)F.c1ccc(-c2ccc(N3C[C@H]4CNC[C@H]4C3)cc2)cc1
InChIKey: HFGLEOIPHFAAGV-OKZTUQRJSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 264.37, ALogP 3.01, HBA 2, HBD 1, PSA 15.27, QED 0.9
Compound (SMILES): COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)c(OC)c3c1[C@H](C2)N(C)CC3
InChIKey: FUZMQNZACIFDBL-KYJUHHDHSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 652.79, ALogP 7.17, HBA 9, HBD 0, PSA 71.09, QED 0.22
Compound (SMILES): CC(=O)N1c2ccccc2-c2ccccc2C1c1c[nH]c2ccccc12
InChIKey: NBOZCYBVKZVEDE-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of cloned Kv1.3 channel expressed in mammalian cells by whole cell patch clamp assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 338.41, ALogP 5.29, HBA 1, HBD 1, PSA 36.1, QED 0.5
Compound (SMILES): CC(C)C(=O)C1c2ccccc2-c2ccccc2N1C(=O)c1ccco1
InChIKey: WBHFFGGQLXQAEF-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of cloned Kv1.3 channel expressed in mammalian cells by whole cell patch clamp assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 345.4, ALogP 4.87, HBA 3, HBD 0, PSA 50.52, QED 0.68
Compound (SMILES): CCCC(C)C(=O)C1c2ccccc2-c2ccccc2N1C(=O)c1ccco1
InChIKey: NRKZBOVABVDFTP-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of cloned Kv1.3 channel expressed in mammalian cells by whole cell patch clamp assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 373.45, ALogP 5.65, HBA 3, HBD 0, PSA 50.52, QED 0.58
Compound (SMILES): O=C(C1CCC1)C1c2ccccc2-c2ccccc2N1C(=O)c1ccco1
InChIKey: NHGDWURBLGPZPM-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of cloned Kv1.3 channel expressed in mammalian cells by whole cell patch clamp assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 357.41, ALogP 5.02, HBA 3, HBD 0, PSA 50.52, QED 0.66
Compound (SMILES): CC(C)CNC(=O)c1ccc(-c2ccc(C#CCCO)cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1
InChIKey: RPWMNCDNXZFZIK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 526.59, ALogP 3.71, HBA 5, HBD 6, PSA 165.6, QED 0.14
Compound (SMILES): CCCc1ccc(-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)c(C(=O)Nc2ccc(C(=N)N)cc2)c1
InChIKey: NDXKHAPOIIBQOC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 39.57 nM (pChEMBL 7.400000095367432)
Descriptors: MW 500.6, ALogP 4.93, HBA 4, HBD 5, PSA 145.37, QED 0.2
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N[C@H](Cc2cn(Cc3ccc(F)cc3)c3ccccc23)C(=O)O)cc1
InChIKey: OJBSWIIISXMJGA-AREMUKBSSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 520.58, ALogP 4.21, HBA 5, HBD 2, PSA 97.63, QED 0.31
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N[C@H](Cc2cn(Cc3ccc(Cl)cc3)c3ccccc23)C(=O)O)cc1
InChIKey: GBQPESKFSBHZST-AREMUKBSSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 537.04, ALogP 4.72, HBA 5, HBD 2, PSA 97.63, QED 0.29
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N[C@H](Cc2cn(Cc3ccc(OC)cc3)c3ccccc23)C(=O)O)cc1
InChIKey: JUSNXCIZGYMOPC-HHHXNRCGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 532.62, ALogP 4.07, HBA 6, HBD 2, PSA 106.86, QED 0.28
Compound (SMILES): OCCNc1ncnc2[nH]cnc12
InChIKey: QFSMBOBIZVSDLV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 179.18, ALogP -0.24, HBA 5, HBD 3, PSA 86.72, QED 0.6
Compound (SMILES): O=C(Nc1ncnc2nc[nH]c12)c1ccccc1
InChIKey: QQJXZVKXNSFHRI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain-1 (unknown origin) by europium based LANCE TR-FRET assay
Measurement: IC50 = 34200 nM (pChEMBL 4.46999979019165)
Descriptors: MW 239.24, ALogP 1.61, HBA 4, HBD 2, PSA 83.56, QED 0.71
Compound (SMILES): Cc1ccc(C#Cc2ncccn2)cc1
InChIKey: WRORRSAZXXGHSQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate-induced response
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 194.24, ALogP 2.18, HBA 2, HBD 0, PSA 25.78, QED 0.6
Compound (SMILES): O=C(O)C(F)(F)F.c1ccc(-c2ccc(N3C[C@H]4CNC[C@H]4C3)nn2)cc1
InChIKey: BTASEPMAZPXBOD-KAECKJJSSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 266.35, ALogP 1.8, HBA 4, HBD 1, PSA 41.05, QED 0.9
Compound (SMILES): CN1C[C@@H]2CN(c3ccc(-c4ccccc4)nn3)C[C@@H]2C1
InChIKey: GTMRUYCIJSNXGB-GASCZTMLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 280.38, ALogP 2.14, HBA 4, HBD 0, PSA 32.26, QED 0.84
Compound (SMILES): CCN1C[C@@H]2CN(c3ccc(-c4ccccc4)nn3)C[C@@H]2C1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: UEDZYDRVYUUPIE-FAESNJTISA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 294.4, ALogP 2.53, HBA 4, HBD 0, PSA 32.26, QED 0.87
Compound (SMILES): C[N+]1(C)C[C@H]2CN(c3ccc(-c4ccccc4)nn3)C[C@H]2C1.[I-]
InChIKey: QTGSYYACZZPPQD-FAESNJTISA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 5.98 nM (pChEMBL 8.220000267028809)
Descriptors: MW 295.41, ALogP 2.29, HBA 3, HBD 0, PSA 29.02, QED 0.8
Compound (SMILES): COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C.[Cl-]
InChIKey: MHXYWXHKLBMJKL-QBYKQQEBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for nicotinic acetylcholine receptor alpha4-beta2 was evaluated by its ability to inhibit [3H]NIC binding to rat brain membranes
Measurement: Ki = 9720 nM (pChEMBL 5.010000228881836)
Descriptors: MW 609.74, ALogP 6.7, HBA 7, HBD 2, PSA 80.62, QED 0.24
Compound (SMILES): O=C(O)C(=O)C1c2ccccc2-c2ccccc2N1C(=O)c1ccco1
InChIKey: ZWQXREYOFHXDLJ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of cloned Kv1.3 channel expressed in mammalian cells by whole cell patch clamp assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 347.33, ALogP 3.3, HBA 4, HBD 1, PSA 87.82, QED 0.73
Compound (SMILES): COC(=O)C(=O)C1c2ccccc2-c2ccccc2N1C(=O)c1ccco1
InChIKey: NTLXNJQZMZRJAE-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of cloned Kv1.3 channel expressed in mammalian cells by whole cell patch clamp assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 361.35, ALogP 3.39, HBA 5, HBD 0, PSA 76.82, QED 0.53
Compound (SMILES): COc1ccccc1C(=O)C1c2ccccc2-c2ccccc2N1C(=O)c1ccco1
InChIKey: SKIHTUPOBCPDCP-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of cloned Kv1.3 channel expressed in mammalian cells by whole cell patch clamp assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 409.44, ALogP 5.54, HBA 4, HBD 0, PSA 59.75, QED 0.42
Compound (SMILES): CC(C)CNC(=O)c1ccc(-c2ccc(C(O)CO)cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1
InChIKey: PVBZWKGRSQGPPR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 518.57, ALogP 3, HBA 6, HBD 7, PSA 185.83, QED 0.16
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N[C@@H](Cc2cn(Cc3ccc(OC)cc3)c3ccccc23)C(=O)O)cc1
InChIKey: JUSNXCIZGYMOPC-MHZLTWQESA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 532.62, ALogP 4.07, HBA 6, HBD 2, PSA 106.86, QED 0.28
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)NC(Cc2cn(C)c3ccc(C(=O)O)cc23)C(=O)O)cc1
InChIKey: YKQLDTNXNSDOAE-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 470.5, ALogP 2.25, HBA 6, HBD 3, PSA 134.93, QED 0.41
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)NC(Cc2cn(CC)c3ccc(C(=O)O)cc23)C(=O)O)cc1
InChIKey: PUPDDLPRSSGEEM-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 484.53, ALogP 2.74, HBA 6, HBD 3, PSA 134.93, QED 0.38
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)NC(Cc2cn(Cc3ccccc3)c3ccc(C(=O)O)cc23)C(=O)O)cc1
InChIKey: FDMVYRMJGAYBTO-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 546.6, ALogP 3.76, HBA 6, HBD 3, PSA 134.93, QED 0.24
Compound (SMILES): N[C@@H](C(=O)NCCc1ccc(O)cc1)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIKey: PYTGEMUEWITUSH-CVEARBPZSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal Aminopeptidase N
Measurement: IC50 = 51400 nM (pChEMBL 4.289999961853027)
Descriptors: MW 345.36, ALogP 1.02, HBA 6, HBD 4, PSA 138.72, QED 0.44
Compound (SMILES): N[C@@H](C(=O)NCCc1ccc2c(c1)OCO2)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIKey: YMWVNAPQVVGUDD-SJORKVTESA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal Aminopeptidase N
Measurement: IC50 = 90300 nM (pChEMBL 4.039999961853027)
Descriptors: MW 373.37, ALogP 1.04, HBA 7, HBD 3, PSA 136.95, QED 0.49
Compound (SMILES): CC(C)CSc1n[nH]c(N)n1
InChIKey: QRRACGCDDYGSMN-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 60800 nM (pChEMBL 4.21999979019165)
Descriptors: MW 172.26, ALogP 1.14, HBA 4, HBD 2, PSA 67.59, QED 0.67
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc3c(c1)[C@@H](CCC3)N1CC[C@@H](NCc3cncn3C2)C1=O
InChIKey: VWNBOOIWICWEPL-DNQXCXABSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of HDJ2 farnesylation in PSN-1 cells over 7 hr assay
Measurement: EC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 439.52, ALogP 3.68, HBA 6, HBD 1, PSA 83.18, QED 0.58
Compound (SMILES): CN1C[C@@H]2CN(c3ccc(-c4cccc(-c5ccccc5)c4)nc3)C[C@@H]2C1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: CEERZMPJDYYSSQ-WHXBIKBMSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 355.49, ALogP 4.41, HBA 3, HBD 0, PSA 19.37, QED 0.69
Compound (SMILES): Br.COC(=O)C1=CCCN(C)C1
InChIKey: AXOJRQLKMVSHHZ-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 155.2, ALogP 0.42, HBA 3, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): O=C(c1cccs1)C1c2ccccc2-c2ccccc2N1C(=O)c1ccco1
InChIKey: PJEBIRHLGAXWGU-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of cloned Kv1.3 channel expressed in mammalian cells by whole cell patch clamp assay
Measurement: IC50 < 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 385.44, ALogP 5.59, HBA 4, HBD 0, PSA 50.52, QED 0.43
Compound (SMILES): O=C(c1ccco1)C1c2ccccc2-c2ccccc2N1C(=O)c1ccco1
InChIKey: LJSXUNFLSHJCEQ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of cloned Kv1.3 channel expressed in mammalian cells by whole cell patch clamp assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 369.38, ALogP 5.12, HBA 4, HBD 0, PSA 63.66, QED 0.47
Compound (SMILES): CC(C)CNC(=O)c1ccc(-c2ccc(-c3ccccc3)cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1
InChIKey: GVACGRWTTRFLEX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 534.62, ALogP 5.64, HBA 4, HBD 5, PSA 145.37, QED 0.14
Compound (SMILES): CC(C)CNC(=O)c1ccc(-c2ccc(-c3ccncc3)cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1
InChIKey: YGUNDOMQXJSNFY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 19.41 nM (pChEMBL 7.710000038146973)
Descriptors: MW 535.6, ALogP 5.04, HBA 5, HBD 5, PSA 158.26, QED 0.15
Compound (SMILES): CC(C)CNC(=O)c1ccc(-c2ccc(-c3cccnc3)cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1
InChIKey: QZHVHPIWETWGAQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 36.49 nM (pChEMBL 7.440000057220459)
Descriptors: MW 535.6, ALogP 5.04, HBA 5, HBD 5, PSA 158.26, QED 0.15
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)NC(Cc2cn(CC(C)C)c3ccc(OC)cc23)C(=O)O)cc1
InChIKey: FFAABIRLPNWOLW-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 498.6, ALogP 3.68, HBA 6, HBD 2, PSA 106.86, QED 0.39
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)NC(Cc2c(C)n(CC(C)C)c3ccc(Cl)cc23)C(=O)O)cc1
InChIKey: VVWFDBJOCZQDLN-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 517.05, ALogP 4.64, HBA 5, HBD 2, PSA 97.63, QED 0.38
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)NC(Cc2cn(Cc3ccc(OC)cc3)c3ccc(C)cc23)C(=O)O)cc1
InChIKey: JOOINNOCBRICQS-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 546.65, ALogP 4.38, HBA 6, HBD 2, PSA 106.86, QED 0.27
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)NC(Cc2c(C)n(Cc3ccc(OC)cc3)c3ccc(Cl)cc23)C(=O)O)cc1
InChIKey: LBLFMINKFHCTCP-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 581.09, ALogP 5.04, HBA 6, HBD 2, PSA 106.86, QED 0.24
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](N)[C@@H](O)c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIKey: KBZMBDHZRRQVFT-XQQFMLRXSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal Aminopeptidase N
Measurement: IC50 = 85600 nM (pChEMBL 4.070000171661377)
Descriptors: MW 339.35, ALogP 0.57, HBA 6, HBD 4, PSA 155.79, QED 0.4
Compound (SMILES): N[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIKey: VCFJCQNZGQIONF-XHSDSOJGSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal Aminopeptidase N
Measurement: IC50 = 60400 nM (pChEMBL 4.21999979019165)
Descriptors: MW 373.37, ALogP 0.77, HBA 6, HBD 4, PSA 155.79, QED 0.39
Compound (SMILES): Cc1c(C(=O)NC(=O)C(C)(C)N(C)C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: RZFOQCSWONKABC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in HEK293 cells
Measurement: IC50 = 82.9 nM (pChEMBL 7.079999923706055)
Descriptors: MW 493.82, ALogP 5.4, HBA 5, HBD 1, PSA 67.23, QED 0.52
Compound (SMILES): Cc1c(C2=NC(=O)C(C)(C)N2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: YYOQFOPFAQBTMX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in HEK293 cells
Measurement: IC50 = 54.7 nM (pChEMBL 7.260000228881836)
Descriptors: MW 461.78, ALogP 5.81, HBA 4, HBD 0, PSA 50.49, QED 0.49
Compound (SMILES): CCN1C(c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)=NC(=O)C1(C)C
InChIKey: CMTAWOLUHJMEIC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in HEK293 cells
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 475.81, ALogP 6.2, HBA 4, HBD 0, PSA 50.49, QED 0.45
Compound (SMILES): COc1ccc(-c2ccc(N3C[C@H]4CN(C)C[C@H]4C3)nn2)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: VBLZFRIZOVOAOP-KBGJBQQCSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 310.4, ALogP 2.15, HBA 5, HBD 0, PSA 41.49, QED 0.87
Compound (SMILES): CN1C[C@@H]2CN(c3ccc(-c4ccc(O)cc4)nn3)C[C@@H]2C1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: VMIIBZFWBCYVPU-KAECKJJSSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 296.37, ALogP 1.85, HBA 5, HBD 1, PSA 52.49, QED 0.92
Compound (SMILES): [Cl-].c1c2c(cc3c1OCO3)-c1cc3ccc4c(c3c[n+]1CC2)OCO4
InChIKey: LUXPUVKJHVUJAV-UHFFFAOYSA-M
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of METTL3/METTL14 (unknown origin) by FRET assay
Measurement: IC50 = 5490 nM (pChEMBL 5.260000228881836)
Descriptors: MW 320.32, ALogP 2.81, HBA 4, HBD 0, PSA 40.8, QED 0.6
Compound (SMILES): CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]2(CC=C(C)C)C(=O)[C@@]1(CC=C(C)C)C(=O)C(C(=O)c1ccc(O)c(O)c1)=C2O
InChIKey: QKKRBNPMUBNTPA-GHCWVHGPSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of Carica papaya papain by spectrofluorimetry
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 602.81, ALogP 9.06, HBA 6, HBD 3, PSA 111.9, QED 0.08
Compound (SMILES): Cc1cc(C(=O)C2c3ccccc3-c3ccccc3N2C(=O)c2ccco2)n(C)n1
InChIKey: WTZHEOSRJOMHKC-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of cloned Kv1.3 channel expressed in mammalian cells by whole cell patch clamp assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 397.43, ALogP 4.57, HBA 5, HBD 0, PSA 68.34, QED 0.47
Compound (SMILES): CC(C)CNC(=O)c1ccc(-c2ccc(-c3cccs3)cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1
InChIKey: WZCKHEIOLVYNTQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 540.65, ALogP 5.7, HBA 5, HBD 5, PSA 145.37, QED 0.14
Compound (SMILES): CC(C)CNC(=O)c1ccc(-c2ccc(-c3ccsc3)cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1
InChIKey: OCNKSJHQWUSIRB-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: IC50 = 0.035 nM (pChEMBL 10.460000038146973)
Descriptors: MW 540.65, ALogP 5.7, HBA 5, HBD 5, PSA 145.37, QED 0.14
Compound (SMILES): CC(C)CNC(=O)c1ccc(-c2ccc(-c3ccco3)cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1
InChIKey: BQDYQUZLQVWWMF-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: IC50 = 0.163 nM (pChEMBL 9.789999961853027)
Descriptors: MW 524.58, ALogP 5.23, HBA 5, HBD 5, PSA 158.51, QED 0.15
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)NC(Cc2c(C)n(C)c3ccc(OC)cc23)C(=O)O)cc1
InChIKey: YRFZCPGAWONMLD-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 470.55, ALogP 2.87, HBA 6, HBD 2, PSA 106.86, QED 0.47
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)NC(Cc2c(C)n(Cc3ccccc3)c3ccc(OC)cc23)C(=O)O)cc1
InChIKey: NBDNTRPQGNCRGY-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 546.65, ALogP 4.38, HBA 6, HBD 2, PSA 106.86, QED 0.27
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)NC(Cc2cn(Cc3ccc4c(c3)OCO4)c3ccc(OC)cc23)C(=O)O)cc1
InChIKey: BKPJMHCCRFBEKQ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 576.63, ALogP 3.8, HBA 8, HBD 2, PSA 125.32, QED 0.26
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)NC(Cc2c(C)n(Cc3ccc4c(c3)OCO4)c3ccc(OC)cc23)C(=O)O)cc1
InChIKey: QMJAKLBJRYFPPQ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 590.65, ALogP 4.11, HBA 8, HBD 2, PSA 125.32, QED 0.25
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)NC(Cc2cn(Cc3cccc(OC)c3)c3ccc(OC)cc23)C(=O)O)cc1
InChIKey: CGWGVPGFBAWOQY-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 562.64, ALogP 4.08, HBA 7, HBD 2, PSA 116.09, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](N)[C@@H](O)c1ccc([N+](=O)[O-])cc1)C(=O)NO
InChIKey: WWWRDGWUZBSDDZ-XQQFMLRXSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal Aminopeptidase N
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 354.36, ALogP -0.01, HBA 7, HBD 5, PSA 167.82, QED 0.25
Compound (SMILES): N[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NO)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIKey: RWNRWRAUBGOASE-XHSDSOJGSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal Aminopeptidase N
Measurement: IC50 = 31300 nM (pChEMBL 4.5)
Descriptors: MW 388.38, ALogP 0.19, HBA 7, HBD 5, PSA 167.82, QED 0.24
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](N)[C@@H](O)c1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: GCHMUENRHSXCSU-BURNTYAHSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal Aminopeptidase N
Measurement: IC50 = 34600 nM (pChEMBL 4.460000038146973)
Descriptors: MW 486.53, ALogP 1.3, HBA 7, HBD 5, PSA 184.89, QED 0.22
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)[C@@H](C)O)C(C)C)C(N)=O
InChIKey: IHRVGJMGWDOEAV-CGFNKZNASA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Displacement of [125I-Tyr4]BN form BB2 receptor in human PC3 cells
Measurement: IC50 = 1.24 nM (pChEMBL 8.90999984741211)
Descriptors: MW 1607.82
Compound (SMILES): NC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN2CCCCC2)cc1)c1ccccc1
InChIKey: XZPCSXAQYZGHKR-QPLCGJKRSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 452.56, ALogP 4.7, HBA 4, HBD 3, PSA 87.46, QED 0.47
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN(C)C(=O)N(C)C)cc1)c1ccccc1
InChIKey: DUZZUNRKDFGPSJ-IZHYLOQSSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 484.56, ALogP 4.52, HBA 5, HBD 2, PSA 90.98, QED 0.4
Compound (SMILES): CCCN1C(c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)=NC(=O)C1(C)C
InChIKey: WQUXRUMJZRILOM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in HEK293 cells
Measurement: IC50 = 853.6 nM (pChEMBL 6.070000171661377)
Descriptors: MW 489.83, ALogP 6.59, HBA 4, HBD 0, PSA 50.49, QED 0.41
Compound (SMILES): CCCCN1C(c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)=NC(=O)C1(C)C
InChIKey: JNFLGYVGKKWDGH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in HEK293 cells
Measurement: IC50 = 1110.8 nM (pChEMBL 5.949999809265137)
Descriptors: MW 503.86, ALogP 6.98, HBA 4, HBD 0, PSA 50.49, QED 0.36
Compound (SMILES): C=CCN1C(c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)=NC(=O)C1(C)C
InChIKey: YCGOPHXHDMACLT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in HEK293 cells
Measurement: IC50 = 248.9 nM (pChEMBL 6.599999904632568)
Descriptors: MW 487.82, ALogP 6.36, HBA 4, HBD 0, PSA 50.49, QED 0.39
Compound (SMILES): Cc1c(C2=NC(=O)C(C)(C)N2C2CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: LLHAQAXODCGVTF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in HEK293 cells
Measurement: IC50 = 95.2 nM (pChEMBL 7.019999980926514)
Descriptors: MW 487.82, ALogP 6.34, HBA 4, HBD 0, PSA 50.49, QED 0.43
Compound (SMILES): N#Cc1ccc2cc1Oc1cccc(c1)CN1CC[C@@H](NCc3cncn3C2)C1=O
InChIKey: PCMOPVSFMUOUFR-OAQYLSRUSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of Farnesyltransferase in PSN-1 cells at 10 pM
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 399.45, ALogP 2.8, HBA 6, HBD 1, PSA 83.18, QED 0.63
Compound (SMILES): N#Cc1ccc2cc1Oc1cccc(c1)CN1CC[C@H](NCc3cncn3C2)C1=O
InChIKey: PCMOPVSFMUOUFR-NRFANRHFSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of Farnesyltransferase in H-ras-transformed Rat cells by radiotracer assay (CRAFTI)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 399.45, ALogP 2.8, HBA 6, HBD 1, PSA 83.18, QED 0.63
Compound (SMILES): N#Cc1ccc2cc1Oc1cc(Cl)cc(c1)CN1CC[C@@H](NCc3cncn3C2)C1=O
InChIKey: HHCUIUUICDIYLM-OAQYLSRUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 433.9, ALogP 3.45, HBA 6, HBD 1, PSA 83.18, QED 0.59
Compound (SMILES): N#Cc1ccc2cc1Oc1cccc(c1)C(c1ccccc1)N1CC[C@@H](NCc3cncn3C2)C1=O
InChIKey: UEBNHTSMTQUOQB-HSLSYKTRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 475.55, ALogP 4.39, HBA 6, HBD 1, PSA 83.18, QED 0.44
Compound (SMILES): c1ccc(-c2[nH]c3ccccc3c2C2CC3CCC(C2)N3)cc1
InChIKey: CSPMIMZHBXUYLQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-hydroxytryptamine 2A receptor expressed in CHO cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 302.42, ALogP 4.83, HBA 1, HBD 2, PSA 27.82, QED 0.7
Compound (SMILES): CN1C[C@@H]2CN(c3ccc(-c4cccc([N+](=O)[O-])c4)nc3)C[C@@H]2C1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: DITGEDFDOGHAER-KBGJBQQCSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 324.38, ALogP 2.65, HBA 5, HBD 0, PSA 62.51, QED 0.64
Compound (SMILES): CN1C[C@@H]2CN(c3ccc(-c4ccc5[nH]ccc5c4)nn3)C[C@@H]2C1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: ZSZAAIMFYZCLFR-FAESNJTISA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 319.41, ALogP 2.62, HBA 4, HBD 1, PSA 48.05, QED 0.79
Compound (SMILES): O=C1NC(c2ccccc2)=N/C1=C\c1c[nH]c2ncccc12
InChIKey: FSDPOLGNCMHAAU-ZROIWOOFSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7-mediated phosphorylation of Mcm2
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 288.31, ALogP 2.48, HBA 3, HBD 2, PSA 70.14, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1Cc3ccc(OC)c(O)c3CN1CC2
InChIKey: DKBYSDUFSXFXMP-INIZCTEOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor (unknown origin) expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 341.41, ALogP 3.07, HBA 5, HBD 1, PSA 51.16, QED 0.93
Compound (SMILES): COc1coc(CO)cc1=O
InChIKey: RLWWKLWEBQOOAB-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in HEK293 cell lysate assessed as D-Serine conversion to H2O2 after 20 mins by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 156.14, ALogP 0.14, HBA 4, HBD 1, PSA 59.67, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CC(=O)c3ccccc3-c3ccccc32)cc1
InChIKey: KCIOJLFKVQHRPU-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of cloned Kv1.3 channel expressed in mammalian cells by whole cell patch clamp assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 363.44, ALogP 4.05, HBA 3, HBD 0, PSA 54.45, QED 0.69
Compound (SMILES): O=C1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2-c2ccccc21
InChIKey: UGYPGGXSHRXBAA-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of cloned Kv1.3 channel expressed in mammalian cells by whole cell patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.41, ALogP 3.65, HBA 5, HBD 0, PSA 97.59, QED 0.5
Compound (SMILES): O=C1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2-c2ccccc21
InChIKey: NCQAFCHSYFCQQI-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of cloned Kv1.3 channel expressed in mammalian cells by whole cell patch clamp assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 383.86, ALogP 4.4, HBA 3, HBD 0, PSA 54.45, QED 0.66