lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1
InChIKey: USUPIRYFHGUVOR-IBGZPJMESA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 322.45, ALogP 3.7, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nncs1
InChIKey: QUVXRHLPGVMXRU-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 274.39, ALogP 3.91, HBA 4, HBD 0, PSA 42.85, QED 0.54
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nnc(-c2ccccn2)s1
InChIKey: PVCCIDZCPLBVCC-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363 hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.48, ALogP 4.98, HBA 5, HBD 0, PSA 55.74, QED 0.4
Compound (SMILES): Cc1cc(/N=N/c2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])c(COP(=O)([O-])[O-])c(C=O)c1O.[Na+].[Na+].[Na+].[Na+]
InChIKey: VDQSLQKXLFUICN-PGXCWKBOSA-J
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 510.4, ALogP 2.03, HBA 10, HBD 5, PSA 237.52, QED 0.15
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOC[C@@H]3Cc3c[nH]c4ccccc34)nc2C1
InChIKey: UPQKAJYEZWCPJY-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-mediated AKT Ser473 phosphorylation in PTEN negative human PC3 cells
Measurement: IC50 = 1555 nM (pChEMBL 5.809999942779541)
Descriptors: MW 395.53, ALogP 4.23, HBA 5, HBD 1, PSA 58.22, QED 0.72
Compound (SMILES): CC1(C)CNC(=O)c2sc(N3CCOC[C@@H]3Cc3c[nH]c4ccccc34)nc2C1
InChIKey: ZCCMLCRXWWFYEG-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 410.54, ALogP 3.38, HBA 5, HBD 2, PSA 70.25, QED 0.69
Compound (SMILES): CC(C)C(=O)N(Cc1ccc(Cl)c(Cl)c1Cl)[C@H]1CCNC1
InChIKey: FFWMVMYKTQEBAE-NSHDSACASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG potassium channel
Measurement: IC50 > 6870 nM (pChEMBL 5.163000106811523)
Descriptors: MW 349.69, ALogP 3.99, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1cccnn1
InChIKey: DXGZKZUTNHLJNE-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of TGH
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 268.36, ALogP 3.85, HBA 3, HBD 0, PSA 42.85, QED 0.54
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ccc(-c2ccccn2)nn1
InChIKey: RGPISBFEINEBSB-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of TGH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.45, ALogP 4.91, HBA 4, HBD 0, PSA 55.74, QED 0.41
Compound (SMILES): Cc1cc(Cc2ccc(Cl)c(Oc3cc(F)cc(C#N)c3)c2F)n[nH]c1=O
InChIKey: IUUQWNJIQOXGIC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 387.77, ALogP 4.26, HBA 4, HBD 1, PSA 78.77, QED 0.72
Compound (SMILES): COc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: HKUIBYDTKWHKJU-NVSKSXHLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity was measured by the displacement of [3H]- DAMGO in guinea pig brain membrane of opioid receptor mu
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 428.53, ALogP 3.88, HBA 4, HBD 2, PSA 57.72, QED 0.66
Compound (SMILES): Cn1c2c(c3ccccc31)C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5
InChIKey: CRTCCMARDBQOKA-NVSKSXHLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity was measured by the displacement of [3H]- DAMGO in guinea pig brain membrane of opioid receptor mu
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 428.53, ALogP 3.58, HBA 5, HBD 2, PSA 57.86, QED 0.66
Compound (SMILES): COc1cc2c(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(C)(C(F)(F)F)CCC2
InChIKey: PRBFCWQZDUFTDN-GXBCDIMNSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Binding affinity to human CYP2D6 using bufuralol as substrate
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 432.53, ALogP 5.43, HBA 3, HBD 2, PSA 33.29, QED 0.66
Compound (SMILES): N#Cc1ccc2[nH]cc([C@H]3CC[C@@H](N4CCc5cc(OCCCF)ccc5C4)CC3)c2c1
InChIKey: OIJZGDHTGREJNF-UHGJSFDGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human DAT expressed in HEK293 cells
Measurement: Ki = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 431.56, ALogP 5.86, HBA 3, HBD 1, PSA 52.05, QED 0.5
Compound (SMILES): N#Cc1ccc2[nH]cc([C@H]3CC[C@H](N4CCc5cc(OCCCF)ccc5C4)CC3)c2c1
InChIKey: OIJZGDHTGREJNF-JKIUYZKVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human DAT expressed in HEK293 cells
Measurement: Ki = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 431.56, ALogP 5.86, HBA 3, HBD 1, PSA 52.05, QED 0.5
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4c(c5cccc6c5n4CC6)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: DBVSPUURNDDMFE-OZBXUNDUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Antagonist activity at kappa opioid receptor in electrically-induced ddY mouse vas deferens assessed as effect on U50,488H-induced inhibition of electrically-stimulated contraction at 30 uM
Measurement: Kd = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 440.54, ALogP 3.6, HBA 5, HBD 2, PSA 57.86, QED 0.64
Compound (SMILES): c1ccc(N2CCN(CCCSc3nc4ccccc4s3)CC2)nc1
InChIKey: WFKQHFRAVGTTCE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Agonist activity at 5HT1A receptor in CRL:CD(SD)BR-COBS rat hippocampus assessed as increase in [35S]GTPgammaS binding
Measurement: EC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 370.55, ALogP 4, HBA 6, HBD 0, PSA 32.26, QED 0.48
Compound (SMILES): CCCc1c(Sc2c(C)cccc2C)[nH]c2nc(N)nc(N)c12
InChIKey: NNGNKQIKCOBEOX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii DHFR using dihydrofolic acid substrate and NADPH cofactor
Measurement: IC50 = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 327.46, ALogP 3.84, HBA 5, HBD 3, PSA 93.61, QED 0.68
Compound (SMILES): CCCc1c(Sc2ccccc2)[nH]c2nc(N)nc(N)c12
InChIKey: KSJUTZNJZBBMIQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli dihydrofolate reductase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 299.4, ALogP 3.23, HBA 5, HBD 3, PSA 93.61, QED 0.69
Compound (SMILES): CCCc1c(Sc2ccc(OC)cc2)[nH]c2nc(N)nc(N)c12
InChIKey: WHTDIMVEICTJMU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli dihydrofolate reductase
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 329.43, ALogP 3.23, HBA 6, HBD 3, PSA 102.84, QED 0.66
Compound (SMILES): CCCc1c(Sc2cc(OC)ccc2OC)[nH]c2nc(N)nc(N)c12
InChIKey: JUCXEQYBGUEGFL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli dihydrofolate reductase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 359.46, ALogP 3.24, HBA 7, HBD 3, PSA 112.07, QED 0.62
Compound (SMILES): CCCc1c(Sc2ccc(OC)c(OC)c2)[nH]c2nc(N)nc(N)c12
InChIKey: CSCHNUJFQPALMJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli dihydrofolate reductase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 359.46, ALogP 3.24, HBA 7, HBD 3, PSA 112.07, QED 0.62
Compound (SMILES): CCCc1c(Sc2cccc3ccccc23)[nH]c2nc(N)nc(N)c12
InChIKey: FNKVTCBFBILUAN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli dihydrofolate reductase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 349.46, ALogP 4.38, HBA 5, HBD 3, PSA 93.61, QED 0.51
Compound (SMILES): CN(c1ccc2cn(C)nc2c1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1
InChIKey: RJSWFGJQETZYIH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using diethoxyfluorescein substrate
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 409.48, ALogP 2.52, HBA 8, HBD 2, PSA 119.03, QED 0.52
Compound (SMILES): Cc1nc2ccc(N(C)c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)cc2n1C
InChIKey: BOSPJTDRCVFWMR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using diethoxyfluorescein substrate
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 423.5, ALogP 2.83, HBA 8, HBD 2, PSA 119.03, QED 0.51
Compound (SMILES): Cc1nc2cc(N(C)c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)ccc2n1C
InChIKey: FUUMHDABRAONFV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using diethoxyfluorescein substrate
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 423.5, ALogP 2.83, HBA 8, HBD 2, PSA 119.03, QED 0.51
Compound (SMILES): Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O
InChIKey: CUIHSIWYWATEQL-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human c-Kit
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 437.53, ALogP 3.14, HBA 8, HBD 2, PSA 119.03, QED 0.49
Compound (SMILES): CS(=O)(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1
InChIKey: HUGQKIWTNMQGCP-KRWDZBQOSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 330.45, ALogP 2.48, HBA 3, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): CCCC[C@H](C)[C@@H]1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)O1
InChIKey: ZKSLFHXTWGEITF-JIORRVSTSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition Assay: Methods for assessing the selectively of ACAT1 inhibitors are known in the art and can be based upon any conventional assay including, but not limited to the determination of the half maximal (50%) inhibitory concentration (IC) of a substance (i.e., 50% IC, or IC50), the binding affinity of the inhibitor (i.e., Ki), and/or the half maximal effective concentration (EC50) of the inhibitor for ACAT1 as compared to ACAT2. See, e.g., Lada, et al. (2004) J. Lipid Res. 45:378-386 and U.S. Pat. No. 5,968,749. ACAT1 and ACAT2 proteins that can be employed in such assays are well-known in the art and set forth, e.g., in GENBANK Accession Nos. NP-000010 (human ACAT1) and NP-005882 (human ACAT2). See also U.S. Pat. No. 5,834,283.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 487.64, ALogP 2.89, HBA 5, HBD 3, PSA 113.6, QED 0.49
Compound (SMILES): CCCc1c(Sc2ccc3ccccc3c2)[nH]c2nc(N)nc(N)c12
InChIKey: HBALEKSMZCEUCV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli dihydrofolate reductase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 349.46, ALogP 4.38, HBA 5, HBD 3, PSA 93.61, QED 0.51
Compound (SMILES): O=C(Nc1ncc(Cc2ccccc2)s1)c1cccs1
InChIKey: GCLLSWDNUPEMDW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 300.41, ALogP 4.05, HBA 4, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): COc1ccc2c(c1)Cc1sc(NC(=O)c3cccs3)nc1-2
InChIKey: ICJHKBYQTSPGFA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 328.42, ALogP 4.04, HBA 5, HBD 1, PSA 51.22, QED 0.62
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3c(C(=O)O)cccc3c2)cc1
InChIKey: TUOXXRMLFZBSTB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in pooled human liver microsome
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 532.42, ALogP 8.87, HBA 4, HBD 1, PSA 72.56, QED 0.23
Compound (SMILES): CCOC(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1
InChIKey: DRWJMJVERMOJBX-SFHVURJKSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of muscarinic M3 receptor
Measurement: Ki = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 324.42, ALogP 3.67, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)ccn1
InChIKey: XHBVYDAKJHETMP-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase subunit beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y478
Assay: Kinase Assay: Kinase assays were performed using the assay kit by Reaction Biology Corp (Malvern, Pa.). The compounds were tested at 10 concentrations by 3-fold serial dilutions starting at 30 μM. Staurosporin was used as a control nonspecific kinase inhibitor. In vitro kinase reactions using purified kinases were carried out in the presence of 10 μM ATP and test compounds.
Measurement: IC50 = 318.2 nM (pChEMBL 6.5)
Descriptors: MW 399.5, ALogP 4.32, HBA 6, HBD 0, PSA 55.55, QED 0.48
Compound (SMILES): CCCC[C@H](C)[C@@H]1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@H]([C@@H](C)CC)C(=O)O1
InChIKey: VEELKRGSLCNVAR-QVZGIDAOSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition Assay: Methods for assessing the selectively of ACAT1 inhibitors are known in the art and can be based upon any conventional assay including, but not limited to the determination of the half maximal (50%) inhibitory concentration (IC) of a substance (i.e., 50% IC, or IC50), the binding affinity of the inhibitor (i.e., Ki), and/or the half maximal effective concentration (EC50) of the inhibitor for ACAT1 as compared to ACAT2. See, e.g., Lada, et al. (2004) J. Lipid Res. 45:378-386 and U.S. Pat. No. 5,968,749. ACAT1 and ACAT2 proteins that can be employed in such assays are well-known in the art and set forth, e.g., in GENBANK Accession Nos. NP-000010 (human ACAT1) and NP-005882 (human ACAT2). See also U.S. Pat. No. 5,834,283.
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 487.64, ALogP 2.89, HBA 5, HBD 3, PSA 113.6, QED 0.49
Compound (SMILES): O=C(Nc1ncc(Cc2cccc(Cl)c2)s1)c1cccs1
InChIKey: QBTVHTFUCQFARG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 334.85, ALogP 4.7, HBA 4, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): Cc1ccc(Cc2cnc(NC(=O)c3cccs3)s2)cc1
InChIKey: UEXJSXOCLTUFMK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 314.44, ALogP 4.36, HBA 4, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccncc3)c(-c3ccc4c(c3)CC/C4=N\O)[nH]2)cc1
InChIKey: MLSAQOINCGAULQ-QFMPWRQOSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length human 6His-tagged BRAF V600E mutant expressed in baculovirus infected insect cells co-expressing human CDC37 (1 to 378 residues) using MEK1 as substrate after 30 mins
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 453.55, ALogP 4.87, HBA 6, HBD 2, PSA 86.63, QED 0.31
Compound (SMILES): CC(C)c1c(Sc2c(Cl)cccc2Cl)[nH]c2nc(N)nc(N)c12
InChIKey: SULGHFJHAIXEEH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli dihydrofolate reductase
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 368.29, ALogP 4.7, HBA 5, HBD 3, PSA 93.61, QED 0.62
Compound (SMILES): Cc1cccc(C)c1Sc1[nH]c2nc(N)nc(N)c2c1C(C)C
InChIKey: BTJJARTUWGTJNI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli dihydrofolate reductase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 327.46, ALogP 4.01, HBA 5, HBD 3, PSA 93.61, QED 0.68
Compound (SMILES): CC(C)c1c(Sc2ccccc2)[nH]c2nc(N)nc(N)c12
InChIKey: KQMOUNWEALFKPK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli dihydrofolate reductase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 299.4, ALogP 3.4, HBA 5, HBD 3, PSA 93.61, QED 0.69
Compound (SMILES): COc1ccc(Sc2[nH]c3nc(N)nc(N)c3c2C(C)C)cc1
InChIKey: MZSSVCUBSWSWFB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli dihydrofolate reductase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 329.43, ALogP 3.41, HBA 6, HBD 3, PSA 102.84, QED 0.68
Compound (SMILES): COc1ccc(OC)c(Sc2[nH]c3nc(N)nc(N)c3c2C(C)C)c1
InChIKey: BTBQTWVIVOSWJB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli dihydrofolate reductase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 359.46, ALogP 3.41, HBA 7, HBD 3, PSA 112.07, QED 0.64
Compound (SMILES): COc1ccc(Sc2[nH]c3nc(N)nc(N)c3c2C(C)C)cc1OC
InChIKey: NTWVZPXDZCQJLO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli dihydrofolate reductase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 359.46, ALogP 3.41, HBA 7, HBD 3, PSA 112.07, QED 0.64
Compound (SMILES): COc1ccccc1N1CCN(CCCCSc2nc3ccccc3o2)CC1
InChIKey: HZFUSQCPFRLRSJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Antagonist activity at 5HT1A receptor in CRL:CD(SD)BR-COBS rat hippocampus assessed as inhibition of 5-hydroxytryptamine-induced increase in [35S]GTPgammaS binding
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 397.54, ALogP 4.53, HBA 6, HBD 0, PSA 41.74, QED 0.41
Compound (SMILES): COc1ccccc1N1CCN(CCCCCCSc2nc3ccccc3o2)CC1
InChIKey: UAQAANDOLMXUHK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Antagonist activity at 5HT1A receptor in CRL:CD(SD)BR-COBS rat hippocampus assessed as inhibition of 5-hydroxytryptamine-induced increase in [35S]GTPgammaS binding
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 425.6, ALogP 5.31, HBA 6, HBD 0, PSA 41.74, QED 0.32
Compound (SMILES): CC(C)Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cc3ccccc3c2n1Cc1ccccc1
InChIKey: DKAWHIIOBKBSBI-UHFFFAOYSA-N
Target: Group IID secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNK4
Assay: Inhibition of human group2D phospholipase A2 by [3H]oleic acid-labeled Escherichia coli membrane assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 458.51, ALogP 4.17, HBA 5, HBD 2, PSA 111.62, QED 0.29
Compound (SMILES): CC(C)c1c(Sc2cccc3ccccc23)[nH]c2nc(N)nc(N)c12
InChIKey: MKRNFARKVGJOOC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli dihydrofolate reductase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 349.46, ALogP 4.55, HBA 5, HBD 3, PSA 93.61, QED 0.5
Compound (SMILES): CC(C)c1c(Sc2ccc3ccccc3c2)[nH]c2nc(N)nc(N)c12
InChIKey: FVTLWDMKFHXFCR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli dihydrofolate reductase
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 349.46, ALogP 4.55, HBA 5, HBD 3, PSA 93.61, QED 0.5
Compound (SMILES): CC(C)c1c(Sc2ccc(Cl)c(Cl)c2)[nH]c2nc(N)nc(N)c12
InChIKey: ZANQFNCQCCPBKV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli dihydrofolate reductase
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 368.29, ALogP 4.7, HBA 5, HBD 3, PSA 93.61, QED 0.62
Compound (SMILES): O=C(CCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: ROKAKGMAWJNFEN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Kd = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 360.86, ALogP 4.26, HBA 3, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)NS(=O)(=O)c3ccccc3)cccc2n1Cc1ccccc1
InChIKey: FLHCENWREGCSHY-UHFFFAOYSA-N
Target: Group IID secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNK4
Assay: Inhibition of human group2D phospholipase A2 by [3H]oleic acid-labeled Escherichia coli membrane assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 519.58, ALogP 2.8, HBA 7, HBD 2, PSA 137.56, QED 0.24
Compound (SMILES): CC(C)Cc1c(C(=O)C(N)=O)c2c(OCC(=O)NS(=O)(=O)c3ccccc3)cccc2n1Cc1ccccc1
InChIKey: PHHHCTZAZHLGJE-UHFFFAOYSA-N
Target: Group IID secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNK4
Assay: Inhibition of human group2D phospholipase A2 by [3H]oleic acid-labeled Escherichia coli membrane assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 547.63, ALogP 3.44, HBA 7, HBD 2, PSA 137.56, QED 0.22
Compound (SMILES): CC(C)Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1
InChIKey: WCOSWMKQOOTINK-UHFFFAOYSA-N
Target: Group IID secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNK4
Assay: Inhibition of human group2D phospholipase A2 by [3H]oleic acid-labeled Escherichia coli membrane assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 408.45, ALogP 3.02, HBA 5, HBD 2, PSA 111.62, QED 0.42
Compound (SMILES): Cc1ccc(NC(=O)c2ccoc2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: HNOVOESCCUJDRT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 374.44, ALogP 4.65, HBA 3, HBD 2, PSA 71.34, QED 0.66
Compound (SMILES): O=C(CCCN1C2CCC1CC(O)(c1ccccc1)C2)c1ccc(F)cc1
InChIKey: CPDKHEPGGZULPR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human cloned 5HT2C receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 367.46, ALogP 4.3, HBA 3, HBD 1, PSA 40.54, QED 0.77
Compound (SMILES): O=C(CCCN1CCCN(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: MVKKLGNVARQKRP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human cloned 5HT2C receptor
Measurement: Ki = 1425 nM (pChEMBL 5.849999904632568)
Descriptors: MW 374.89, ALogP 4.65, HBA 3, HBD 0, PSA 23.55, QED 0.69
Compound (SMILES): O=C(CCCN1C2CCC1CN(c1ccc(Cl)cc1)CC2)c1ccc(F)cc1
InChIKey: YWOYXYWGFUHWBM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human cloned 5HT2C receptor
Measurement: Ki = 3513 nM (pChEMBL 5.449999809265137)
Descriptors: MW 400.93, ALogP 5.19, HBA 3, HBD 0, PSA 23.55, QED 0.62
Compound (SMILES): Cc1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1
InChIKey: DDDZBLNULGDPGA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of N-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 431.46, ALogP 4.58, HBA 5, HBD 0, PSA 47.36, QED 0.54
Compound (SMILES): CC1(C)Cc2c(O)c(C=O)c3c(c2C1)C(=O)OC(O)C3
InChIKey: BDEDPKFUFGCVCJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) using DiFMUP as substrate incubated for 30 mins followed by substrate addition at pH 6.5 by standard phosphatase assay based fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 276.29, ALogP 1.36, HBA 5, HBD 2, PSA 83.83, QED 0.6
Compound (SMILES): CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl
InChIKey: OMHBPUNFVFNHJK-UHFFFAOYSA-P
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 537.58, ALogP 4.64, HBA 2, HBD 2, PSA 58.2, QED 0.27
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)NS(=O)(=O)c3ccccc3)cc3ccccc3c2n1Cc1ccccc1
InChIKey: OPNVDNPKPOZEDE-UHFFFAOYSA-N
Target: Group IID secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNK4
Assay: Inhibition of human group2D phospholipase A2 by [3H]oleic acid-labeled Escherichia coli membrane assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 569.64, ALogP 3.96, HBA 7, HBD 2, PSA 137.56, QED 0.19
Compound (SMILES): CC(C)Cc1c(C(=O)C(N)=O)c2c(OCC(=O)NS(=O)(=O)c3ccccc3)cc3ccccc3c2n1Cc1ccccc1
InChIKey: LSSDKCDZVMLLKJ-UHFFFAOYSA-N
Target: Group IID secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNK4
Assay: Inhibition of human group2D phospholipase A2 by [3H]oleic acid-labeled Escherichia coli membrane assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 597.69, ALogP 4.59, HBA 7, HBD 2, PSA 137.56, QED 0.17
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cc3ccccc3c2n1Cc1ccccc1
InChIKey: YLSSVFGTKZXLPA-UHFFFAOYSA-N
Target: Group IID secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNK4
Assay: Inhibition of human group2D phospholipase A2 by [3H]oleic acid-labeled Escherichia coli membrane assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 430.46, ALogP 3.54, HBA 5, HBD 2, PSA 111.62, QED 0.33
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OC)cc3ccccc3c2n1Cc1ccccc1
InChIKey: WDLASCVQCDWEOI-UHFFFAOYSA-N
Target: Group IID secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNK4
Assay: Inhibition of human group2D phospholipase A2 by [3H]oleic acid-labeled Escherichia coli membrane assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 386.45, ALogP 4.08, HBA 4, HBD 1, PSA 74.32, QED 0.4
Compound (SMILES): Oc1ccc(C[C@@]2(O)COc3c(ccc(O)c3O)[C@H]2O)cc1O
InChIKey: FUVGPYLFLOWRMC-HZPDHXFCSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by ELISA
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 320.3, ALogP 0.91, HBA 7, HBD 6, PSA 130.61, QED 0.45
Compound (SMILES): Oc1ccc(CC2=Cc3ccc(O)c(O)c3OC2)cc1O
InChIKey: YXQXLHSRJUFMFD-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKit by ELISA
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 286.28, ALogP 2.53, HBA 5, HBD 4, PSA 90.15, QED 0.64
Compound (SMILES): O=C1c2ccc(O)c(O)c2OC[C@]1(O)Cc1ccc(O)c(O)c1
InChIKey: JUJOJJFIOBKCID-MRXNPFEDSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKit by ELISA
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 318.28, ALogP 1.06, HBA 7, HBD 5, PSA 127.45, QED 0.52
Compound (SMILES): COc1c(C=O)c2c(c3c1CC(C)(C)C3)C(=O)OC(O)C2
InChIKey: PMLIQJUDZQZWIQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) using DiFMUP as substrate incubated for 30 mins followed by substrate addition at pH 6.5 by standard phosphatase assay based fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 290.31, ALogP 1.66, HBA 5, HBD 1, PSA 72.83, QED 0.66
Compound (SMILES): O=c1cc(-c2ccccc2O)oc2cc(O)ccc12
InChIKey: NUGPQONICGTVNA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): OC[C@H]1N[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: VCIPQQCYKMORDY-KBYFLBCBSA-N
Target: Glycogen debranching enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P35574
Assay: Inhibition of rabbit muscle amylo-1,6-glucosidase
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 355.34, ALogP -5.78, HBA 11, HBD 9, PSA 192.33, QED 0.23
Compound (SMILES): OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: FZNCGRZWXLXZSZ-CIQUZCHMSA-N
Target: Glycogen debranching enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P35574
Assay: Inhibition of rabbit muscle amylo-1,6-glucosidase
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 267.28, ALogP -4.49, HBA 8, HBD 8, PSA 153.64, QED 0.25
Compound (SMILES): CN1C(=O)[C@H](O)[C@H](O)[C@H]1CN[C@@H](CO)c1ccccc1
InChIKey: DNDCXXSXVWBCJF-UMSGYPCISA-N
Target: Lysosomal alpha-mannosidase (SINGLE PROTEIN), Homo sapiens
UniProt: O00754
Assay: Inhibition of alpha-mannosidase in human LN18 cells
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 280.32, ALogP -1.13, HBA 5, HBD 4, PSA 93.03, QED 0.55
Compound (SMILES): CC(C)Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1ccccc1-c1ccccc1
InChIKey: JDORFBWZUUVHOU-UHFFFAOYSA-N
Target: Group IID secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNK4
Assay: Inhibition of human group2D phospholipase A2 by [3H]oleic acid-labeled Escherichia coli membrane assay
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 484.55, ALogP 4.53, HBA 5, HBD 2, PSA 111.1, QED 0.25
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(C)=O)cccn2c1Cc1ccccc1-c1ccccc1
InChIKey: SDDRDZUPYOUOOW-UHFFFAOYSA-N
Target: Group IID secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNK4
Assay: Inhibition of human group2D phospholipase A2 by [3H]oleic acid-labeled Escherichia coli membrane assay
Measurement: IC50 > 1300 nM (pChEMBL 5.886000156402588)
Descriptors: MW 454.53, ALogP 4.4, HBA 5, HBD 1, PSA 90.87, QED 0.3
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OC)cccn2c1Cc1ccccc1-c1ccccc1
InChIKey: BZPQHOAILMRKES-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0Y2
Assay: Inhibition of mouse group1B phospholipase A2 fluorimetric assay
Measurement: IC50 > 320 nM (pChEMBL 6.494999885559082)
Descriptors: MW 412.49, ALogP 4.44, HBA 4, HBD 1, PSA 73.8, QED 0.36
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: BOPSUAHGQHFKGG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 348.45, ALogP 3.69, HBA 2, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): [18F]c1ncccc1OC[C@@H]1CCN1
InChIKey: GVOOYVOZPRROMP-GBSHIBCGSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 cells
Measurement: Ki = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 182.2, ALogP 0.96, HBA 3, HBD 1, PSA 34.15, QED 0.71
Compound (SMILES): CN1[C@@H]2CC[C@@H]1[C@@H](c1cncc(-c3ccnc(F)c3)c1)C2
InChIKey: QPAMZHIOZFVTFI-BZUAXINKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 cells
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 283.35, ALogP 3.23, HBA 3, HBD 0, PSA 29.02, QED 0.79
Compound (SMILES): CN1[C@@H]2CC[C@@H]1[C@@H](c1cncc(-c3cccnc3F)c1)C2
InChIKey: ASRVLPPSPFUIAG-FVQBIDKESA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 cells
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 283.35, ALogP 3.23, HBA 3, HBD 0, PSA 29.02, QED 0.79
Compound (SMILES): CN1[C@@H]2CC[C@@H]1[C@@H](c1cncc(-c3cccc(F)n3)c1)C2
InChIKey: JGOKWXDQJRLPLM-IIAWOOMASA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha3beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 283.35, ALogP 3.23, HBA 3, HBD 0, PSA 29.02, QED 0.79
Compound (SMILES): Cc1c(Nc2c(C#N)cnc3sc(/C=C/C(=O)N4CCCC4)cc23)ccc2[nH]ccc12
InChIKey: CRPUDAVZTZIKMJ-QPJJXVBHSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKKalpha
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 427.53, ALogP 5.34, HBA 5, HBD 2, PSA 84.81, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(N3CCCCC3)c2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: MDEAKINSCUXXNF-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of cRAF
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 468.6, ALogP 5.44, HBA 4, HBD 2, PSA 74.33, QED 0.48
Compound (SMILES): CN1C2CCC1C(c1cncc(-c3ccc(F)nc3)c1)C2
InChIKey: PBFPUNUZLFYRGF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR expressed in HEK293 cells
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 283.35, ALogP 3.23, HBA 3, HBD 0, PSA 29.02, QED 0.79
Compound (SMILES): Oc1cc2c(cc1O)[C@@H]1c3ccc(O)c(O)c3OC[C@]1(O)C2
InChIKey: WZUVPPKBWHMQCE-XJKSGUPXSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by ELISA
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 302.28, ALogP 1.32, HBA 6, HBD 5, PSA 110.38, QED 0.47
Compound (SMILES): CCCCCCCCN1CCc2c(C)c(CC(=O)O)c(C)c(NC(=O)C(C)(C)C)c21
InChIKey: TXIIZHHIOHVWJD-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition of ACAT in hyperlipidemic white rabbit liver microsomes assessed as esterified cholesterol accumulation
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 416.61, ALogP 5.64, HBA 3, HBD 2, PSA 69.64, QED 0.48
Compound (SMILES): CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.O=S(=O)(O)O
InChIKey: AQTQHPDCURKLKT-JKDPCDLQSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 824.97, ALogP 3.52, HBA 12, HBD 3, PSA 171.17, QED 0.13
Compound (SMILES): COc1cc2ncnc(Nc3ccc(C)c(O)c3)c2cc1OC
InChIKey: XRFFUVUJIBWJII-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) expressed in mouse BA/F3 cells assessed as reduction in cell viability after 48 hrs by Cell titre glo-based luminescence assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 311.34, ALogP 3.4, HBA 6, HBD 2, PSA 76.5, QED 0.77
Compound (SMILES): COc1ccccc1N1CCN(CCCSc2nc3ccccc3s2)CC1
InChIKey: XGBAGSLZEBECDF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Antagonist activity at 5HT1A receptor in CRL:CD(SD)BR-COBS rat hippocampus assessed as inhibition of 5-hydroxytryptamine-induced increase in [35S]GTPgammaS binding
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 399.59, ALogP 4.61, HBA 6, HBD 0, PSA 28.6, QED 0.43
Compound (SMILES): Cc1nc2ccccc2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1
InChIKey: PEXQMYKPVANJKN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 363.46, ALogP 3.56, HBA 5, HBD 0, PSA 47.36, QED 0.63
Compound (SMILES): CCCc1c(Sc2c(Cl)cccc2Cl)[nH]c2nc(N)nc(N)c12
InChIKey: GIGFVNFADXXCQC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii DHFR using dihydrofolic acid substrate and NADPH cofactor
Measurement: IC50 = 5350 nM (pChEMBL 5.269999980926514)
Descriptors: MW 368.29, ALogP 4.53, HBA 5, HBD 3, PSA 93.61, QED 0.63
Compound (SMILES): Nc1ccccc1SCc1csc(-c2ccc(Cl)cc2)n1
InChIKey: PGYRTAKPHAXCFJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 332.88, ALogP 5.34, HBA 4, HBD 1, PSA 38.91, QED 0.52
Compound (SMILES): Cc1n[nH]c2cc(N(C)c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)ccc12
InChIKey: HSCPAFQDYZFJML-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using diethoxyfluorescein substrate
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 409.48, ALogP 2.82, HBA 7, HBD 3, PSA 129.89, QED 0.46
Compound (SMILES): Cc1c2ccc(N(C)c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)cc2nn1Cc1ccccc1
InChIKey: MGWSCJCLMDQNGB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using diethoxyfluorescein substrate
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 499.6, ALogP 4.34, HBA 8, HBD 2, PSA 119.03, QED 0.34
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: XQVVPGYIWAGRNI-JOCHJYFZSA-N
Target: SRSF protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78362
Assay: Binding constant for SRPK2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 521.67, ALogP 3.56, HBA 8, HBD 2, PSA 102.93, QED 0.57
Compound (SMILES): CN(CCN1CCCCC1)C(=O)[C@H]1CC[C@@]2(CC1)OC(=O)c1ccccc12
InChIKey: ODRJZKUJAYVKSJ-VVOJOOEHSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Inhibition of histamine H4 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.49, ALogP 3.19, HBA 4, HBD 0, PSA 49.85, QED 0.76
Compound (SMILES): COc1ccc2c(c1)C(=O)O[C@]21CC[C@H](C(=O)N(C)CCN2CCCCC2)CC1
InChIKey: AEWLECDUIOHVBW-QBNMFFNISA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Inhibition of histamine H4 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.52, ALogP 3.2, HBA 5, HBD 0, PSA 59.08, QED 0.71
Compound (SMILES): Cc1ccnc(Nc2nc(-c3ccccn3)cs2)c1
InChIKey: QMEBVRXZLKAAIG-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92952
Assay: Inhibition of Kca2.1 channel expressed in HEK293 cells by thallium flux assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 268.35, ALogP 3.65, HBA 5, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): c1ccc2c(c1)CCC[C@H]2Nc1nc2ccccc2[nH]1
InChIKey: XZIZUQSOFMLIIR-CQSZACIVSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGI6
Assay: Inhibition of wild type human SK3 channel expressed in HEK293 cells assessed as Ca2+ sensitivity by inside-out patch clamp technique
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 263.34, ALogP 4.05, HBA 2, HBD 2, PSA 40.71, QED 0.73
Compound (SMILES): O=C(CCc1ccccc1)NCC(=O)NC(c1ccccc1)c1ccc(Cl)cc1
InChIKey: ZBWMUFAKPSHRGZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 406.91, ALogP 4.29, HBA 2, HBD 2, PSA 58.2, QED 0.59
Compound (SMILES): O=C(CNC(=O)c1ccc(F)cc1)NC(c1cccc(F)c1)c1cccc(F)c1
InChIKey: JQODSYNHBPRORC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 398.38, ALogP 3.74, HBA 2, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): COc1ccc(C(NC(=O)CNC(=O)c2ccc(F)cc2)c2ccccc2)cc1
InChIKey: ZJRBVCCQUXNYDM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 392.43, ALogP 3.47, HBA 3, HBD 2, PSA 67.43, QED 0.65
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(C2CCN(Cc3ccccc3C(F)(F)F)CC2)CC1
InChIKey: UKCKRTPVYWRRHT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at muscarinic M4 receptor
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 458.53, ALogP 4.65, HBA 4, HBD 1, PSA 44.27, QED 0.62
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2n1C1CCN(C2CCN(Cc3ccccc3C(F)(F)F)CC2)CC1
InChIKey: CRCUINALVBZFCY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Agonist activity at muscarinic M5 receptor
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 492.97, ALogP 5.3, HBA 4, HBD 1, PSA 44.27, QED 0.54
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(C2CCN(Cc3ccccc3Cl)CC2)CC1
InChIKey: AQMPTYUVSBXZPZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at muscarinic M4 receptor
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 424.98, ALogP 4.28, HBA 4, HBD 1, PSA 44.27, QED 0.68
Compound (SMILES): Cc1nc2cc(NC(=O)c3ccc(-c4ccc(F)cc4)nc3C)ccc2s1
InChIKey: QBATWTOFDFHEDZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of pH 5.3 acid-induced calcium influx by FLIPR assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 377.44, ALogP 5.37, HBA 4, HBD 1, PSA 54.88, QED 0.52
Compound (SMILES): O=C(CNC(=O)c1ccccc1)NC(c1ccccc1)c1ccc(Cl)cc1
InChIKey: BUDREMAUSZLRFD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 378.86, ALogP 3.98, HBA 2, HBD 2, PSA 58.2, QED 0.68
Compound (SMILES): O=C(CNC(=O)c1ccc(Cl)cc1)NC(c1ccccc1)c1ccc(Cl)cc1
InChIKey: MDOZGPZABUSJAN-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 2 transfected in Flp-inTM-CHO
Measurement: EC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 413.3, ALogP 4.63, HBA 2, HBD 2, PSA 58.2, QED 0.62
Compound (SMILES): O=C(CNC(=O)c1ccc(F)cc1)NC(c1ccccc1)c1ccc(Cl)cc1
InChIKey: ROCIAHLXAQYEAV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 396.85, ALogP 4.11, HBA 2, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): N#Cc1ccc(C(=O)NCC(=O)NC(c2ccccc2)c2ccc(Cl)cc2)cc1
InChIKey: JVOWBHDCJOSBIJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 403.87, ALogP 3.85, HBA 3, HBD 2, PSA 81.99, QED 0.66
Compound (SMILES): COc1ccc(C(NC(=O)CNC(=O)c2ccc(F)cc2)c2ccc(OC)cc2)cc1
InChIKey: AGQQFHRGGSZZEV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 422.46, ALogP 3.48, HBA 4, HBD 2, PSA 76.66, QED 0.58
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2n1C1CCN(C2CCN(Cc3ccccc3Cl)CC2)CC1
InChIKey: RVMQZHDDVVRTFF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Agonist activity at muscarinic M5 receptor
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 459.42, ALogP 4.94, HBA 4, HBD 1, PSA 44.27, QED 0.6
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(C2CCN(Cc3ccccc3[N+](=O)[O-])CC2)CC1
InChIKey: RCRAYIPXTHUIJR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at muscarinic M4 receptor
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 435.53, ALogP 3.54, HBA 6, HBD 1, PSA 87.41, QED 0.49
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2n1C1CCN(C2CCN(Cc3ccccc3[N+](=O)[O-])CC2)CC1
InChIKey: XRBAANKNSRDGQL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Agonist activity at muscarinic M5 receptor
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 469.97, ALogP 4.19, HBA 6, HBD 1, PSA 87.41, QED 0.45