lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[Si](C)(C)/C=C/CN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: AHYWGPQILWVHMI-RANDFCPBSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Tested in vitro for the inhibition constant against human lysosomal alpha-glucosidase
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 275.42
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl
InChIKey: ZSHHRBYVHTVRFK-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human carbonic anhydrase 4 (19 to 284 residues) expressed in mammalian expression system in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 270.09, ALogP 1.34, HBA 3, HBD 2, PSA 97.46, QED 0.85
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@@H]1F)[C@@H]2C(=O)O
InChIKey: DIWVNJFXRKZAGI-FJNNMDBYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Agonist activity at rat mGlu3 receptor expressed in CHO cell membranes by GTPgammaS binding assay
Measurement: EC50 = 96.9 nM (pChEMBL 7.010000228881836)
Descriptors: MW 203.17, ALogP -0.54, HBA 3, HBD 3, PSA 100.62, QED 0.56
Compound (SMILES): CCCCCCCOC(=O)C1=C(c2ccccc2)CCN(CC)C1.O=C(O)C(=O)O
InChIKey: NNZFGQZAXFFBFY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M4 using membranes from transfected CHO cells
Measurement: IC50 = 617.1 nM (pChEMBL 6.210000038146973)
Descriptors: MW 329.48, ALogP 4.68, HBA 3, HBD 0, PSA 29.54, QED 0.49
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIKey: YJPQVTKXGCBSPW-DZUOILHNSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of [3H]pCCK-8 binding to Cholecystokinin type A receptor of Guinea pig pancreatic membranes
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 692.81, ALogP 2.79, HBA 7, HBD 6, PSA 213.02, QED 0.12
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RGYLYUZOGHTBRF-BIHRQFPBSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity to CCKB receptor (unknown origin) expressed in HEK cells after 4 hrs by RP-LC-ICPMS analysis
Measurement: Kd = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 596.71, ALogP 0.45, HBA 7, HBD 7, PSA 209.5, QED 0.12
Compound (SMILES): CCOC(=O)C1CN(CC)CC=C1c1ccccc1.O=C(O)C(=O)O
InChIKey: ZRBMWKJNKBFNDY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M4 using membranes from transfected CHO cells
Measurement: IC50 = 10383 nM (pChEMBL 4.980000019073486)
Descriptors: MW 259.35, ALogP 2.58, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCOC(=O)c1ccc(OC(=O)c2ccc3c(c2)C(C)(C)CCN3C(C)C)cc1
InChIKey: FGJIKCQWQSSVPD-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Transcriptional activation in CV-1 cells expressing Retinoid X receptor RXR gamma
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 395.5, ALogP 4.98, HBA 5, HBD 0, PSA 55.84, QED 0.53
Compound (SMILES): CCN1CC[C@@H](c2ccccc2)[C@@H](C(=O)OCCc2ccccc2)C1.O=C(O)C(=O)O
InChIKey: OZCCPRJEWJXRBF-GUTACTQSSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M4 using membranes from transfected CHO cells
Measurement: IC50 = 8122.8 nM (pChEMBL 5.090000152587891)
Descriptors: MW 337.46, ALogP 3.9, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): Clc1cccc(Nc2[nH]nc3ncnc(Oc4cccc(Cl)c4)c23)c1
InChIKey: PDMAVKGRERGACM-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibitory activity against protein kinase C alpha tyrosine kinase.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.21, ALogP 5.2, HBA 5, HBD 2, PSA 75.72, QED 0.52
Compound (SMILES): Nc1ccc(-c2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1
InChIKey: BXQSENVZNNEEBV-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibitory activity against protein kinase C alpha tyrosine kinase.
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 336.79, ALogP 4, HBA 5, HBD 3, PSA 92.51, QED 0.49
Compound (SMILES): CCOC(=O)CN1C(=O)CC(C[C@@H](O)[C@@H]2C[C@@H](C)C[C@H](C)C2=O)CC1=O
InChIKey: KWCVNASRVVSXHH-NZBPQXDJSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 (unknown origin)
Measurement: Ki = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 367.44, ALogP 1.32, HBA 6, HBD 1, PSA 100.98, QED 0.56
Compound (SMILES): CCN1CC=C(c2ccccc2)C(C(=O)OCC2CCCCC2)C1.O=C(O)C(=O)O
InChIKey: IUTHPKSYSZCIOF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M4 using membranes from transfected CHO cells
Measurement: IC50 = 167.6 nM (pChEMBL 6.78000020980835)
Descriptors: MW 327.47, ALogP 4.15, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(Nc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1
InChIKey: UJPPYLLBYAYYPH-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibitory activity against protein kinase C alpha tyrosine kinase.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.92, ALogP 5.84, HBA 7, HBD 4, PSA 116.85, QED 0.3
Compound (SMILES): Oc1cccc(Nc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)c1
InChIKey: BUGPWXMPCMTLIX-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibitory activity against protein kinase C alpha tyrosine kinase.
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 352.79, ALogP 4.2, HBA 6, HBD 4, PSA 98.75, QED 0.44
Compound (SMILES): N[C@@]1(C(=O)O)CC[C@@H]2[C@H]1[C@@]2(F)C(=O)O
InChIKey: GLDRBCJXSGSXEU-JKBXLQNXSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Antagonist activity against Metabotropic glutamate receptor 3 expressed in CHO cells was evaluated in presence of 30 uM glutamic acid
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 203.17, ALogP -0.4, HBA 3, HBD 3, PSA 100.62, QED 0.57
Compound (SMILES): CCCCCOC(=O)C1=C(c2ccccc2)CCN(CC)C1.O=C(O)C(=O)O
InChIKey: LUXQPLKVKOXPTP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M4 using membranes from transfected CHO cells
Measurement: IC50 = 432.4 nM (pChEMBL 6.360000133514404)
Descriptors: MW 301.43, ALogP 3.9, HBA 3, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): CCCCCOC(=O)C1CN(CC)CC=C1c1ccccc1.O=C(O)C(=O)O
InChIKey: VBJUABDIUTZBTD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M4 using membranes from transfected CHO cells
Measurement: IC50 = 701 nM (pChEMBL 6.150000095367432)
Descriptors: MW 301.43, ALogP 3.76, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): CCCCOC(=O)C1=C(c2ccccc2)CCN(CC)C1.O=C(O)C(=O)O
InChIKey: IOCLVUYATNHDFO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M4 using membranes from transfected CHO cells
Measurement: IC50 = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 287.4, ALogP 3.51, HBA 3, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): CCN1CC=C(c2ccccc2)C(C(=O)OCCCC2CCCCC2)C1.O=C(O)C(=O)O
InChIKey: FBXWZYGGXYSJHT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M4 using membranes from transfected CHO cells
Measurement: IC50 = 19581.2 nM (pChEMBL 4.710000038146973)
Descriptors: MW 355.52, ALogP 4.93, HBA 3, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCN(c3ncccc3Cl)CC2)cc1
InChIKey: ROGUAPYLUCHQGK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 372.9, ALogP 4.39, HBA 3, HBD 1, PSA 48.47, QED 0.85
Compound (SMILES): COc1ccc(Nc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1
InChIKey: DVTLAQZTCJXBPC-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibitory activity against protein kinase C alpha tyrosine kinase.
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 366.81, ALogP 4.5, HBA 6, HBD 3, PSA 87.75, QED 0.48
Compound (SMILES): Cc1cccc(Nc2[nH]cnc3nnc(Nc4cccc(Cl)c4)c2-3)c1
InChIKey: PLZVTPONFFMTDM-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibitory activity against protein kinase C alpha tyrosine kinase.
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 350.81, ALogP 4.75, HBA 5, HBD 3, PSA 78.52, QED 0.49
Compound (SMILES): NCCc1c[nH]c2ccc(OCC(=O)N3CCN(c4ccccc4)CC3)cc12
InChIKey: IPCSHRNCCTZQAU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Compound was tested for its ability to inhibit forskolin-stimulated activity of adenylate cyclase coupled to human 5-HT 1A receptor in HeLa cells; value ranges from 50-550
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 378.48, ALogP 2.4, HBA 4, HBD 2, PSA 74.59, QED 0.69
Compound (SMILES): COc1cccc(Nc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)c1
InChIKey: ABEGFBRZNZWQBS-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibitory activity against protein kinase C alpha tyrosine kinase.
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 366.81, ALogP 4.5, HBA 6, HBD 3, PSA 87.75, QED 0.48
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CC(=O)O
InChIKey: QUSCQANKQSFCGJ-FWEHEUNISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Affinity against Cholecystokinin type B receptor expressed in CHO cells on rat brain.
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 678.74, ALogP 0.86, HBA 7, HBD 7, PSA 241.09, QED 0.09
Compound (SMILES): [O-][S+](c1ccccc1O)[S+]([O-])c1ccccc1O
InChIKey: LIAWNNIXDQVCJS-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50  9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 282.34, ALogP 1.93, HBA 4, HBD 2, PSA 86.58, QED 0.66
Compound (SMILES): CCN1CC=C(c2ccccc2)C(C(=O)OCCC2CCCCC2)C1.O=C(O)C(=O)O
InChIKey: OODYHGDZYKNGBL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M4 using membranes from transfected CHO cells
Measurement: IC50 = 836.1 nM (pChEMBL 6.079999923706055)
Descriptors: MW 341.5, ALogP 4.54, HBA 3, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): Oc1ccc(Nc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1
InChIKey: DBDQLLPCPIODHI-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibitory activity against protein kinase C alpha tyrosine kinase.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 352.79, ALogP 4.2, HBA 6, HBD 4, PSA 98.75, QED 0.41
Compound (SMILES): COc1cc2[nH]c(C)nc2cc1C(=O)c1ccc(Nc2ccc(F)cc2F)cc1
InChIKey: VMXIUTUFHIFDKH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human cytochrome P450 2D6
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 393.39, ALogP 5.13, HBA 4, HBD 2, PSA 67.01, QED 0.46
Compound (SMILES): Clc1cccc(Nc2[nH]nc3ncnc(Nc4cccc(Br)c4)c23)c1
InChIKey: JUKRBPQFJFOIDS-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibitory activity against protein kinase C alpha tyrosine kinase.
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 415.68, ALogP 5.26, HBA 5, HBD 3, PSA 78.52, QED 0.42
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1C(=O)Oc1ccccc1)N2C
InChIKey: QBYGRJQJEUUFHI-CDFKWJNJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: [3H]-Dopamine uptake inhibition in rat caudate putamen
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 303.36, ALogP 1.86, HBA 5, HBD 0, PSA 55.84, QED 0.63
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCC2CCCCC2)C1.O=C(O)C(=O)O
InChIKey: VDIWFPRSPJKJSW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M4 using membranes from transfected CHO cells
Measurement: IC50 = 134.7 nM (pChEMBL 6.869999885559082)
Descriptors: MW 341.5, ALogP 4.68, HBA 3, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCC2CCCCC2)C1.O=C(O)C(=O)O
InChIKey: OQVSETKVPVIQRS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M4 using membranes from transfected CHO cells
Measurement: IC50 = 142.7 nM (pChEMBL 6.849999904632568)
Descriptors: MW 327.47, ALogP 4.29, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCCNC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc2ccc(OS(=O)(=O)O)cc2)C(=O)N[C@@H](CCCC)C(=O)N1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RGJCMCCPAYOLOE-ZLRGZLRMSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Affinity against Cholecystokinin type B receptor expressed in CHO cells on rat brain.
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 1260.43
Compound (SMILES): Nc1ccc(CCNc2ncnc3c2ncn3C2OC(CO)C(O)C2O)cc1
InChIKey: XTPOZVLRZZIEBW-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 386.41, ALogP -0.33, HBA 10, HBD 5, PSA 151.57, QED 0.36
Compound (SMILES): Nc1ccccc1SSc1ccccc1N
InChIKey: YYYOQURZQWIILK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 248.38, ALogP 3.65, HBA 4, HBD 2, PSA 52.04, QED 0.64
Compound (SMILES): CC(=O)Nc1ccc(N2CCN(C(=O)COc3ccc4[nH]cc(CCN)c4c3)CC2)cc1
InChIKey: KVIJKSNSHKOAJQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to recombinant human 5-hydroxytryptamine 1D receptor alpha
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 435.53, ALogP 2.36, HBA 5, HBD 3, PSA 103.69, QED 0.53
Compound (SMILES): Nc1cc(S(N)(=O)=O)ccc1SSc1ccc(S(N)(=O)=O)cc1N
InChIKey: CVACEDCBGCMVKB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 406.54, ALogP 0.95, HBA 8, HBD 4, PSA 172.36, QED 0.42
Compound (SMILES): Clc1cccc(Nc2nc[nH]c3nnc(Nc4cccc(Cl)c4)c2-3)c1
InChIKey: URVRJEIGGRSCLI-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibitory activity against protein kinase C alpha tyrosine kinase.
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 371.23, ALogP 5.1, HBA 5, HBD 3, PSA 78.52, QED 0.47
Compound (SMILES): COc1cc(SSc2cc(OC)cc([N+](=O)[O-])c2N)c(N)c([N+](=O)[O-])c1
InChIKey: VEWXWUPLYTZBFR-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 > 54000 nM (pChEMBL 4.26800012588501)
Descriptors: MW 398.42, ALogP 3.48, HBA 10, HBD 2, PSA 156.78, QED 0.31
Compound (SMILES): Cc1cc(-c2c(OCC[C@@H]3CCN3)c3cc(C(=O)Nc4ccncn4)c(Cl)cc3[nH]c2=O)cc(C)c1C
InChIKey: XESORVDKNANWAB-IBGZPJMESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibition of binding to GnRH receptor in human
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 518.02, ALogP 4.95, HBA 6, HBD 3, PSA 109, QED 0.32
Compound (SMILES): CN(CCc1ccccn1)Cc1c(-c2ccc([N+](=O)[O-])cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: XPNXWVWCCJFVPE-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [His5, D-Tyr6]GnRH from GnRHR N27A mutant expressed in COS7 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 639.68, ALogP 6.19, HBA 9, HBD 0, PSA 103.27, QED 0.13
Compound (SMILES): CN(CCc1ccccc1)Cc1c(-c2ccc([N+](=O)[O-])cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: OQYQGAZMILYSTF-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [His5, D-Tyr6]GnRH from GnRHR N27A mutant expressed in COS7 cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 638.7, ALogP 6.79, HBA 8, HBD 0, PSA 90.38, QED 0.12
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCCCCc2ccccc2)C1.O=C(O)C(=O)O
InChIKey: LKTAUFSNUPYSFQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M4 using membranes from transfected CHO cells
Measurement: IC50 = 951.2 nM (pChEMBL 6.019999980926514)
Descriptors: MW 377.53, ALogP 5.12, HBA 3, HBD 0, PSA 29.54, QED 0.45
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCCC2CCCCC2)C1.O=C(O)C(=O)O
InChIKey: MYOPWBZSPUGXNA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M4 using membranes from transfected CHO cells
Measurement: IC50 = 1167.2 nM (pChEMBL 5.929999828338623)
Descriptors: MW 355.52, ALogP 5.07, HBA 3, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): COc1ccccc1[C@H](C)C(=O)N1CC2[C@@H](C1)C(c1ccccc1)(c1ccccc1)CC[S+]2[O-]
InChIKey: CPXJDCBDUXOLGC-SJMRASGKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Compound was evaluated for its affinity, measured in [3H]SP binding assay on human IM9 lymphoblast cultured cell line
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 473.64, ALogP 4.76, HBA 3, HBD 0, PSA 52.6, QED 0.5
Compound (SMILES): CCN1CC=C(c2ccccc2)C(C(=O)OCCCCCc2ccccc2)C1.O=C(O)C(=O)O
InChIKey: QZMPWNAACGQQPV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M4 using membranes from transfected CHO cells
Measurement: IC50 = 2388.2 nM (pChEMBL 5.619999885559082)
Descriptors: MW 377.53, ALogP 4.98, HBA 3, HBD 0, PSA 29.54, QED 0.46
Compound (SMILES): CCCCCc1noc(C2=C(c3ccccc3)CCN(CC)C2)n1.O=C(O)C(=O)O
InChIKey: UZZVATFZIVRAFI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M4 using membranes from transfected CHO cells
Measurement: IC50 = 8392.3 nM (pChEMBL 5.079999923706055)
Descriptors: MW 325.46, ALogP 4.44, HBA 4, HBD 0, PSA 42.16, QED 0.71
Compound (SMILES): CCCCCCCCOC(=O)C1=C(c2ccccc2)CCN(CC)C1.O=C(O)C(=O)O
InChIKey: JXFMNHZWZPYJBA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M4 using membranes from transfected CHO cells
Measurement: IC50 = 258.8 nM (pChEMBL 6.590000152587891)
Descriptors: MW 343.51, ALogP 5.07, HBA 3, HBD 0, PSA 29.54, QED 0.44
Compound (SMILES): COc1ccc(C#CC(C)(C)N)cc1C(=O)c1ccc(Nc2ccc(F)cc2F)cc1
InChIKey: RCXVRYYLBZGIFP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human cytochrome P450 2D6
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 420.46, ALogP 5.04, HBA 4, HBD 2, PSA 64.35, QED 0.45
Compound (SMILES): C[C@@H]1C[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C(=O)[C@@H](C)C1
InChIKey: YPHMISFOHDHNIV-FSZOTQKASA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWM8
Assay: Inhibition constant(Ki) for inhibition of PPIase activity of Photobacterium sp. FK506 binding protein 22 (Conc=41 nM) of FKBPs family
Measurement: Ki = 76200 nM (pChEMBL 4.119999885559082)
Descriptors: MW 281.35, ALogP 1.04, HBA 4, HBD 2, PSA 83.47, QED 0.76
Compound (SMILES): CCCCCc1noc(C2CN(CC)CC=C2c2ccccc2)n1.O=C(O)C(=O)O
InChIKey: OCCJPNPQQHMSPY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M4 using membranes from transfected CHO cells
Measurement: IC50 = 63337.5 nM (pChEMBL 4.199999809265137)
Descriptors: MW 325.46, ALogP 4.31, HBA 4, HBD 0, PSA 42.16, QED 0.71
Compound (SMILES): CCN1CC[C@@H](c2ccccc2)[C@@H](C(=O)OC2CCCCC2)C1
InChIKey: WCEJBLSHLNKAQO-OALUTQOASA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M4 using membranes from transfected CHO cells
Measurement: IC50 = 4246.3 nM (pChEMBL 5.369999885559082)
Descriptors: MW 315.46, ALogP 3.99, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CN(C)C(=S)SSC(=S)N(C)C
InChIKey: KUAZQDVKQLNFPE-UHFFFAOYSA-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: Primary screen confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 240.44, ALogP 2.06, HBA 4, HBD 0, PSA 6.48, QED 0.47
Compound (SMILES): N[C@@]1(C(=O)O)CC(=O)[C@@H]2[C@H]1[C@@]2(F)C(=O)O
InChIKey: KFAGJPNFERWZJA-JKBXLQNXSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Agonist potency against cloned Metabotropic glutamate receptor 3
Measurement: EC50 = 2.07 nM (pChEMBL 8.680000305175781)
Descriptors: MW 217.15, ALogP -1.22, HBA 4, HBD 3, PSA 117.69, QED 0.53
Compound (SMILES): CCN1CC[C@@H](c2ccccc2)[C@H](C(=O)OC2CCCCC2)C1.O=C(O)C(=O)O
InChIKey: ZCJMFORCHMCSBO-GRTNUQQKSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M4 using membranes from transfected CHO cells
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 315.46, ALogP 3.99, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OC2CCCCC2)C1.O=C(O)C(=O)O
InChIKey: SKQHCGXQTHBODB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M4 using membranes from transfected CHO cells
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 313.44, ALogP 4.04, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): Clc1cccc(Nc2[nH]nc3ncnc(NCc4ccccc4)c23)c1
InChIKey: LRHDXMDHHMEKIP-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibitory activity against protein kinase C alpha tyrosine kinase.
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 350.81, ALogP 4.36, HBA 5, HBD 3, PSA 78.52, QED 0.5
Compound (SMILES): CCCCCCCCCCOC(=O)C1CN(CC)CC=C1c1ccccc1
InChIKey: RNRYJWQFMOEPCM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M4 using membranes from transfected CHO cells
Measurement: IC50 = 2123.9 nM (pChEMBL 5.670000076293945)
Descriptors: MW 371.57, ALogP 5.71, HBA 3, HBD 0, PSA 29.54, QED 0.35
Compound (SMILES): CCCCCCOC(=O)[C@H]1CN(CC)CC[C@H]1c1ccccc1.O=C(O)C(=O)O
InChIKey: SIBJNEXHOAROOS-HLRBRJAUSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M4 using membranes from transfected CHO cells
Measurement: IC50 = 572.7 nM (pChEMBL 6.239999771118164)
Descriptors: MW 317.47, ALogP 4.24, HBA 3, HBD 0, PSA 29.54, QED 0.53
Compound (SMILES): CCCCCCCCCOC(=O)C1=C(c2ccccc2)CCN(CC)C1
InChIKey: FNNCHHONWUGPND-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M4 using membranes from transfected CHO cells
Measurement: IC50 = 282.3 nM (pChEMBL 6.550000190734863)
Descriptors: MW 357.54, ALogP 5.46, HBA 3, HBD 0, PSA 29.54, QED 0.39
Compound (SMILES): CCCCN(c1ccnn1-c1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIKey: CLXCAWNZTWUVTF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibitory effect on human recombinant liver cytochrome P450 2C19 expressed in yeast strain
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 370.48, ALogP 3.45, HBA 5, HBD 1, PSA 81.22, QED 0.65
Compound (SMILES): Nc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccnn2-c2ccccc2)cc1
InChIKey: RZNOSQYKLNIZOW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibitory effect on human recombinant liver cytochrome P450 2C19 expressed in yeast strain
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 404.5, ALogP 3.85, HBA 5, HBD 1, PSA 81.22, QED 0.5
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@H](C)CO
InChIKey: SQKRUBZPTNJQEM-FQPARAGTSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards cannabinoid receptor 1 from rat forebrain membranes in the presence of phenylmethanesulfonylfluoride (PMSF) using 0.8 nM [3H]CP-55940 as radioligand
Measurement: Ki = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 361.57, ALogP 5.63, HBA 2, HBD 2, PSA 49.33, QED 0.28
Compound (SMILES): C[C@H]1[C@H](C(=O)O)[C@H]1[C@H](N)C(=O)O
InChIKey: ZLKKUEAUAXFRAV-STGXQOJASA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Metabotropic glutamate receptor 3 agonist activity against forskolin stimulated c-AMP formation in rat non neuronal cells
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 173.17, ALogP -0.63, HBA 3, HBD 3, PSA 100.62, QED 0.53
Compound (SMILES): CCCOC(=O)C1CN(CC)CC=C1c1ccccc1.O=C(O)C(=O)O
InChIKey: GEYMYSIKLOWDOD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M4 using membranes from transfected CHO cells
Measurement: IC50 = 3788.8 nM (pChEMBL 5.420000076293945)
Descriptors: MW 273.38, ALogP 2.97, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CCCCOC(=O)C1CN(CC)CC=C1c1ccccc1.O=C(O)C(=O)O
InChIKey: YDWKEYWSUIOOSA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M4 using membranes from transfected CHO cells
Measurement: IC50 = 656.3 nM (pChEMBL 6.179999828338623)
Descriptors: MW 287.4, ALogP 3.37, HBA 3, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): CCN1CC=C(c2ccccc2)C(C(=O)OCCCCc2ccccc2)C1.O=C(O)C(=O)O
InChIKey: FTKPFUBMQMNNCK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M4 using membranes from transfected CHO cells
Measurement: IC50 = 7422 nM (pChEMBL 5.130000114440918)
Descriptors: MW 363.5, ALogP 4.59, HBA 3, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): CCN1CC=C(c2ccccc2)C(C(=O)OCCc2ccc(OC)cc2)C1.O=C(O)C(=O)O
InChIKey: JAGXFYHNAMPDLO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M4 using membranes from transfected CHO cells
Measurement: IC50 = 2224.5 nM (pChEMBL 5.650000095367432)
Descriptors: MW 365.47, ALogP 3.82, HBA 4, HBD 0, PSA 38.77, QED 0.7
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC[C@H](C)O
InChIKey: HTNMZCWZEMNFCR-AQNSPSBUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Tested for binding affinity to Cannabinoid receptor 1
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 361.57, ALogP 5.63, HBA 2, HBD 2, PSA 49.33, QED 0.28
Compound (SMILES): N[C@@H](Cn1cc(Cl)c(=O)[nH]c1=O)C(=O)O
InChIKey: HEHLSRRDKJVHOM-BYPYZUCNSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19493
Assay: Displacement of (R,S)-[5-methyl-3H]AMPA from rat recombinant flop iGluR4 expressed in Sf9 cells
Measurement: Ki = 561 nM (pChEMBL 6.25)
Descriptors: MW 233.61, ALogP -1.4, HBA 5, HBD 3, PSA 118.18, QED 0.59
Compound (SMILES): N[C@@H](Cn1cc(Br)c(=O)[nH]c1=O)C(=O)O
InChIKey: AEKIJKSVXKWGRJ-BYPYZUCNSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Displacement of [3H]AMPA from human Ionotropic glutamate receptor AMPA 4 expressed in HEK293 cells
Measurement: Ki = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 278.06, ALogP -1.29, HBA 5, HBD 3, PSA 118.18, QED 0.64
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCc2ccc(C)cc2)C1.O=C(O)C(=O)O
InChIKey: NHSMMNPCZQYXDK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M4 using membranes from transfected CHO cells
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 349.47, ALogP 4.26, HBA 3, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCC(C)C)C1.O=C(O)C(=O)O
InChIKey: SEMNLRZWRZTWOX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M4 using membranes from transfected CHO cells
Measurement: IC50 = 742.6 nM (pChEMBL 6.130000114440918)
Descriptors: MW 287.4, ALogP 3.37, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCCCCCOC(=O)C1=C(c2ccccc2)CCN(CC)C1.O=C(O)C(=O)O
InChIKey: ULGGYRALEGWDES-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M4 using membranes from transfected CHO cells
Measurement: IC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 315.46, ALogP 4.29, HBA 3, HBD 0, PSA 29.54, QED 0.53
Compound (SMILES): CCCCCCOC(=O)C1CN(CC)CC=C1c1ccccc1.O=C(O)C(=O)O
InChIKey: UKZDLIRTNLHAHI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M4 using membranes from transfected CHO cells
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 315.46, ALogP 4.15, HBA 3, HBD 0, PSA 29.54, QED 0.53
Compound (SMILES): O=[N+]([O-])c1cccc(-c2ccc(S(=O)(=O)Nc3ccnn3-c3ccccc3)cc2)c1
InChIKey: JKCAHYUMXXDADN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibitory effect on human recombinant liver cytochrome P450 2C19 expressed in yeast strain
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 420.45, ALogP 4.25, HBA 6, HBD 1, PSA 107.13, QED 0.37
Compound (SMILES): N[C@@H](Cn1ccc(=O)[nH]c1=O)C(=O)O
InChIKey: FACUYWPMDKTVFU-BYPYZUCNSA-N
Target: Glutamate receptor ionotropic, kainate 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16478
Assay: Displacement of [3H]kainate from human Ionotropic glutamate receptor ionotropic kainate 1 expressed in HEK293 cells
Measurement: Ki = 28900 nM (pChEMBL 4.539999961853027)
Descriptors: MW 199.17, ALogP -2.05, HBA 5, HBD 3, PSA 118.18, QED 0.52
Compound (SMILES): CN(Cc1ccccc1)Cc1c(-c2ccc(N)cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: FOXVBEONEKPPOA-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [His5, D-Tyr6]GnRH from GnRHR N27A mutant expressed in COS7 cells
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 594.69, ALogP 6.42, HBA 7, HBD 1, PSA 73.26, QED 0.21
Compound (SMILES): CN(Cc1ccccc1)Cc1c(-c2ccc([N+](=O)[O-])cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: OFYNAZUAUPZGAX-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [His5, D-Tyr6]GnRH from GnRHR N27A mutant expressed in COS7 cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 624.67, ALogP 6.75, HBA 8, HBD 0, PSA 90.38, QED 0.13
Compound (SMILES): CCOC(=O)CCCn1c(=O)nc2n(CCCCOC(=O)C[C@@H]3CC4C5CC[C@H](O)C5CCC4[C@@]4(C)CCC(=O)C=C34)c3ccccc3cc-2c1=O
InChIKey: AQWHKMMTMUZLNF-YSBVTMKBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of Cytochrome P450 3A4 with nifedipine
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 713.87, ALogP 5.45, HBA 11, HBD 1, PSA 146.79, QED 0.15
Compound (SMILES): c1ccc(SSc2ccccn2)nc1
InChIKey: HAXFWIACAGNFHA-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point 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 = 60800 nM (pChEMBL 4.21999979019165)
Descriptors: MW 220.32, ALogP 3.28, HBA 4, HBD 0, PSA 25.78, QED 0.74
Compound (SMILES): CCN1CC=C(c2ccccc2)C(C(=O)OC2CCCCC2)C1.O=C(O)C(=O)O
InChIKey: GSKLYSJVJSIEEC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M4 using membranes from transfected CHO cells
Measurement: IC50 = 108.7 nM (pChEMBL 6.960000038146973)
Descriptors: MW 313.44, ALogP 3.9, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CCCOC(=O)C1=C(c2ccccc2)CCN(CC)C1.O=C(O)C(=O)O
InChIKey: NGRKDWCQMJUMCO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M4 using membranes from transfected CHO cells
Measurement: IC50 = 1409.3 nM (pChEMBL 5.849999904632568)
Descriptors: MW 273.38, ALogP 3.12, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)CCN(CC)C1.O=C(O)C(=O)O
InChIKey: DOLFVMZEABLGEI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M4 using membranes from transfected CHO cells
Measurement: IC50 = 3226.4 nM (pChEMBL 5.489999771118164)
Descriptors: MW 259.35, ALogP 2.73, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OC)C1.O=C(O)C(=O)O
InChIKey: LQHWLESHMQULFK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M4 using membranes from transfected CHO cells
Measurement: IC50 = 13691.8 nM (pChEMBL 4.860000133514404)
Descriptors: MW 245.32, ALogP 2.34, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CCCCCCCCCOC(=O)C1CN(CC)CC=C1c1ccccc1
InChIKey: LOZFSJRXJHXNTK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M4 using membranes from transfected CHO cells
Measurement: IC50 = 1577.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 357.54, ALogP 5.32, HBA 3, HBD 0, PSA 29.54, QED 0.4
Compound (SMILES): COc1cccc(NC(=O)/C=C/c2ccc(Cl)cc2)c1
InChIKey: RYAMDQKWNKKFHD-JXMROGBWSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 expressed in HEK293T cells assessed as blocked of menthol-activated current by whole cell patch clamp electrophysiology relative to control
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.75, ALogP 4, HBA 2, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): CCN1CC=C(c2ccccc2)C(C(=O)OC)C1.O=C(O)C(=O)O
InChIKey: UCJWUWKRHRSREA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M4 using membranes from transfected CHO cells
Measurement: IC50 = 13042.1 nM (pChEMBL 4.880000114440918)
Descriptors: MW 245.32, ALogP 2.19, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): CCCCCCCOC(=O)C1CN(CC)CC=C1c1ccccc1.O=C(O)C(=O)O
InChIKey: QYNGEGPYZQDJLR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M4 using membranes from transfected CHO cells
Measurement: IC50 = 2196.7 nM (pChEMBL 5.659999847412109)
Descriptors: MW 329.48, ALogP 4.54, HBA 3, HBD 0, PSA 29.54, QED 0.49
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCC(c2ccccc2)c2ccccc2)C1.O=C(O)C(=O)O
InChIKey: OSKAUUHELWXKCH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M4 using membranes from transfected CHO cells
Measurement: IC50 = 7708.4 nM (pChEMBL 5.110000133514404)
Descriptors: MW 411.55, ALogP 5.54, HBA 3, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCCCc2ccccc2)C1.O=C(O)C(=O)O
InChIKey: SEKPGYNINLEQAT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M4 using membranes from transfected CHO cells
Measurement: IC50 = 2775.5 nM (pChEMBL 5.559999942779541)
Descriptors: MW 363.5, ALogP 4.73, HBA 3, HBD 0, PSA 29.54, QED 0.5
Compound (SMILES): CCN1CC=C(c2ccccc2)C(C(=O)OCC(c2ccccc2)c2ccccc2)C1.O=C(O)C(=O)O
InChIKey: UQLPHQTVCDGSMN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M4 using membranes from transfected CHO cells
Measurement: IC50 = 4162.1 nM (pChEMBL 5.380000114440918)
Descriptors: MW 411.55, ALogP 5.4, HBA 3, HBD 0, PSA 29.54, QED 0.49
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCc2ccc(OC)cc2)C1.O=C(O)C(=O)O
InChIKey: WWXXBKMUWRZJRN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M4 using membranes from transfected CHO cells
Measurement: IC50 = 42312.8 nM (pChEMBL 4.369999885559082)
Descriptors: MW 365.47, ALogP 3.96, HBA 4, HBD 0, PSA 38.77, QED 0.7
Compound (SMILES): CCN1CC=C(c2ccccc2)C(C(=O)OCCc2ccc(C)cc2)C1.O=C(O)C(=O)O
InChIKey: DIINCAPSZJSTCD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M4 using membranes from transfected CHO cells
Measurement: IC50 = 1756.1 nM (pChEMBL 5.75)
Descriptors: MW 349.47, ALogP 4.12, HBA 3, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): CC1=C(C)/C(=C/C(C)=C/C=C/C(C)=C/C(=O)O)CCC1
InChIKey: RPQYCEYLWVFLBS-FUJBVNLPSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P11416
Assay: Inhibition of [3H]ATRA binding to mouse Retinoic acid receptor RAR alpha
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 272.39, ALogP 4.97, HBA 1, HBD 1, PSA 37.3, QED 0.58
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ADFBVAUNEXEYJP-KHVQSSSXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Affinity against Cholecystokinin type B receptor expressed in CHO cells on rat brain.
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 1106.27
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCc2ccccc2)C1.O=C(O)C(=O)O
InChIKey: BINQUROWAKHZJG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M4 using membranes from transfected CHO cells
Measurement: IC50 = 69.7 nM (pChEMBL 7.159999847412109)
Descriptors: MW 335.45, ALogP 3.95, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): S=C(SSC(=S)N1CCOCC1)N1CCOCC1
InChIKey: KKVYOWPPMNSLCP-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of PDK2 (unknown origin) using full length His6-tagged PDHA1 as substrate after 30 mins by ELISA
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 324.52, ALogP 1.6, HBA 6, HBD 0, PSA 24.94, QED 0.49
Compound (SMILES): S=C(SSC(=S)N1CCCCC1)N1CCCCC1
InChIKey: KNBRWWCHBRQLNY-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of human PHGDH by fluorescence based analysis
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 320.57, ALogP 3.91, HBA 4, HBD 0, PSA 6.48, QED 0.49
Compound (SMILES): CC(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: WWFGVTCZQZISDD-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [His5, D-Tyr6]GnRH from GnRHR N27A mutant expressed in COS7 cells
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 636.72, ALogP 6.8, HBA 7, HBD 1, PSA 76.34, QED 0.19
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NCC(=O)O)C(c2ccccc2)c2ccccc2)s1
InChIKey: BIHPYGVYKSQDLA-SQJMNOBHSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro inhibition constant (Ki) against human plasmin was determined
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 533.65, ALogP 2.51, HBA 6, HBD 5, PSA 148.61, QED 0.19
Compound (SMILES): CCN1CC=C(c2ccccc2)C(C(=O)OCCc2ccccc2)C1.O=C(O)C(=O)O
InChIKey: FZCNLBNYMINNCB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M4 using membranes from transfected CHO cells
Measurement: IC50 = 1740.6 nM (pChEMBL 5.760000228881836)
Descriptors: MW 335.45, ALogP 3.81, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): CCN1CC=C(c2ccccc2)C(C(=O)Oc2ccccc2)C1.O=C(O)C(=O)O
InChIKey: RDNBKWZNJOENSF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M4 using membranes from transfected CHO cells
Measurement: IC50 = 31125.4 nM (pChEMBL 4.510000228881836)
Descriptors: MW 307.39, ALogP 3.63, HBA 3, HBD 0, PSA 29.54, QED 0.64
Compound (SMILES): CCN1CC=C(c2ccccc2)C(C(=O)OCC(C)C)C1.O=C(O)C(=O)O
InChIKey: XDJKUYGHZCAUNE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M4 using membranes from transfected CHO cells
Measurement: IC50 = 896.9 nM (pChEMBL 6.050000190734863)
Descriptors: MW 287.4, ALogP 3.22, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCCCCCCCCCOC(=O)C1=C(c2ccccc2)CCN(CC)C1
InChIKey: DPSJSZQSAMCEEQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M4 using membranes from transfected CHO cells
Measurement: IC50 = 566.2 nM (pChEMBL 6.25)
Descriptors: MW 371.57, ALogP 5.85, HBA 3, HBD 0, PSA 29.54, QED 0.34
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)Oc2ccccc2)C1.O=C(O)C(=O)O
InChIKey: RJTFLNTYBWZYMU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M4 using membranes from transfected CHO cells
Measurement: IC50 = 8428.6 nM (pChEMBL 5.070000171661377)
Descriptors: MW 307.39, ALogP 3.77, HBA 3, HBD 0, PSA 29.54, QED 0.64
Compound (SMILES): CC(=O)N1N=C(c2ccc(O)cc2O)CC1c1cccc(C)c1
InChIKey: SHKXZHVNPHEEQH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Mus musculus
UniProt: Q64133
Assay: Inhibitory activity against Monoamine oxidase at the selectivity factor of 4000
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 310.35, ALogP 3.1, HBA 4, HBD 2, PSA 73.13, QED 0.89
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NCc3cccc(CNc4ccnc(NC[C@H]5CCCO5)n4)c3)o1)C(C)(C)CCC2(C)C
InChIKey: OOIJQVADMZQMAU-SSEXGKCCSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity towards rat pituitary Gonadotropin-releasing hormone receptor
Measurement: Ki = 4.677 nM (pChEMBL 8.329999923706055)
Descriptors: MW 621.83, ALogP 7.45, HBA 7, HBD 3, PSA 101.31, QED 0.16
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1ccccc1-c1ccccc1
InChIKey: UWYANTZRSJRLJO-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0Y2
Assay: Inhibition of mouse group1B phospholipase A2 fluorimetric assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 456.5, ALogP 3.89, HBA 5, HBD 2, PSA 111.1, QED 0.29