lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCCCc1ccccc1)C(c1ccccc1)c1ccc(Br)cc1
InChIKey: ACZAPKHQBWGJHX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 408.34, ALogP 5.33, HBA 1, HBD 1, PSA 29.1, QED 0.53
Compound (SMILES): O=C(Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1
InChIKey: JFOKDVSVRVUJTI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki > 7900 nM (pChEMBL 5.1020002365112305)
Descriptors: MW 329.44, ALogP 4.57, HBA 1, HBD 1, PSA 29.1, QED 0.68
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)NCCC(c1ccccc1)c1ccccc1
InChIKey: MFACDIQCEXNDKV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 363.89, ALogP 5.22, HBA 1, HBD 1, PSA 29.1, QED 0.61
Compound (SMILES): CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)[C@@H]2CCCC[C@H]21
InChIKey: PJRZQQXWGYRGCW-WOJBJXKFSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine chloride from human cloned muscarinic M2 receptor expressed in CHOK1 cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 405.5, ALogP 2.87, HBA 5, HBD 1, PSA 68.78, QED 0.83
Compound (SMILES): CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)[C@@H]2CCCC[C@@H]21
InChIKey: PJRZQQXWGYRGCW-VQTJNVASSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine chloride from human cloned muscarinic M2 receptor expressed in CHOK1 cells
Measurement: Ki = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 405.5, ALogP 2.87, HBA 5, HBD 1, PSA 68.78, QED 0.83
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(N3CCCCC3)c2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: MDEAKINSCUXXNF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha-mediated ATF2 phosphorylation by TR-FRET assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 468.6, ALogP 5.44, HBA 4, HBD 2, PSA 74.33, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: BOQNSWFZUHQNRG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha-mediated ATF2 phosphorylation by TR-FRET assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 470.57, ALogP 4.29, HBA 5, HBD 2, PSA 83.56, QED 0.54
Compound (SMILES): CN1C2CCC1C(c1cncc(-c3ccc(F)nc3)c1)C2
InChIKey: PBFPUNUZLFYRGF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha2beta4 nAChR expressed in HEK293 cells
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
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)N4CC[C@@H](N(C)C)C4)cc23)ccc2[nH]ccc12
InChIKey: XEAWPTQREKCGSA-WEBJUUICSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 470.6, ALogP 4.88, HBA 6, HBD 2, PSA 88.05, QED 0.41
Compound (SMILES): Cc1c(Nc2c(C#N)cnc3sc(/C=C/C(=O)N4CC[C@H](N(C)C)C4)cc23)ccc2[nH]ccc12
InChIKey: XEAWPTQREKCGSA-UKTKYZJWSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 470.6, ALogP 4.88, HBA 6, HBD 2, PSA 88.05, QED 0.41
Compound (SMILES): Cc1c(Nc2c(C#N)cnc3sc(/C=C/C(=O)N4CCCCC4)cc23)ccc2[nH]ccc12
InChIKey: RQFQHXQYIYDKMC-VMPITWQZSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 441.56, ALogP 5.73, HBA 5, HBD 2, PSA 84.81, QED 0.4
Compound (SMILES): Cc1c(Nc2c(C#N)cnc3sc(/C=C/C(=O)N4CCOCC4)cc23)ccc2[nH]ccc12
InChIKey: OAKNYDVXYJXOEP-GORDUTHDSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 443.53, ALogP 4.57, HBA 6, HBD 2, PSA 94.04, QED 0.45
Compound (SMILES): Oc1cc2c(cc1O)[C@@H]1c3ccc(O)c(O)c3OC[C@]1(O)C2
InChIKey: WZUVPPKBWHMQCE-XJKSGUPXSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by ELISA
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 302.28, ALogP 1.32, HBA 6, HBD 5, PSA 110.38, QED 0.47
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2ccccc2F)c1
InChIKey: CJLJIUFIYKSKQD-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of human CCK1 receptor
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 521.6, ALogP 5.59, HBA 6, HBD 0, PSA 63.49, QED 0.29
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2ccc(C)cc2F)c1
InChIKey: TXTQRXUJILFJBO-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of human CCK1 receptor
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 535.62, ALogP 5.9, HBA 6, HBD 0, PSA 63.49, QED 0.27
Compound (SMILES): Cc1ccc(-c2nc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)cn2-c2ccc3c(c2)OCCO3)cc1
InChIKey: QBDYSDATVFHDRE-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of human CCK1 receptor
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 531.62, ALogP 5.13, HBA 7, HBD 0, PSA 72.72, QED 0.32
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 normocholesterolemic rabbit liver ACAT
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 416.61, ALogP 5.64, HBA 3, HBD 2, PSA 69.64, QED 0.48
Compound (SMILES): CCCCCCCCN1CC(CCC(=O)O)c2c(C)cc(C)c(NC(=O)C(C)(C)C)c21
InChIKey: MTACVFYPFSKHEH-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition of normocholesterolemic rabbit liver ACAT
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 430.63, ALogP 6.42, HBA 3, HBD 2, PSA 69.64, QED 0.4
Compound (SMILES): Cc1cc(C)c(NC(=O)C(C)(C)C)c2c1CCN2CCCCCCCCCC(=O)O
InChIKey: OQVPLOUASNKKHM-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition of normocholesterolemic rabbit liver ACAT
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 416.61, ALogP 5.86, HBA 3, HBD 2, PSA 69.64, QED 0.44
Compound (SMILES): CCCCCCCCN1CCc2c(C)cc(C)c(NC(=O)C(C)(C)CCC(=O)O)c21
InChIKey: NEQHFLHCAZXFPF-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition of normocholesterolemic rabbit liver ACAT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.61, ALogP 5.86, HBA 3, HBD 2, PSA 69.64, QED 0.42
Compound (SMILES): CCCCCCCCN1CCc2c(C)c(CN)c(C)c(NC(=O)C(C)(C)C)c21
InChIKey: PWXXQEOPDLLFCY-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition of normocholesterolemic rabbit liver ACAT
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 387.61, ALogP 5.47, HBA 3, HBD 2, PSA 58.36, QED 0.55
Compound (SMILES): O=C(Cc1ccc(Br)cc1)NCCC(c1ccccc1)c1ccccc1
InChIKey: OMQOARKDDJLKGC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 408.34, ALogP 5.33, HBA 1, HBD 1, PSA 29.1, QED 0.56
Compound (SMILES): NC(=O)c1c[se]c([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)n1
InChIKey: SKNBJMQZTZPCPF-QZTLEVGFSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: The compound was tested for the inhibition towards NMD (Nicotinamide adenine dinucleotide) substrate of Inosine-5'-monophosphate dehydrogenase 1
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 716.35
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: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 824.97, ALogP 3.52, HBA 12, HBD 3, PSA 171.17, QED 0.13
Compound (SMILES): Clc1ccc2c(NCCCNCCCOc3cccc4[nH]c5ccccc5c34)c3c(nc2c1)CCCC3
InChIKey: LPEKEPLZQKHSPL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE by Ellman's method
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 513.09, ALogP 7.26, HBA 4, HBD 3, PSA 61.97, QED 0.17
Compound (SMILES): Clc1ccc2c(NCCCNCCCCOc3cccc4[nH]c5ccccc5c34)c3c(nc2c1)CCCC3
InChIKey: CMKFVCOUPURYTM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE by Ellman's method
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 527.11, ALogP 7.65, HBA 4, HBD 3, PSA 61.97, QED 0.15
Compound (SMILES): Clc1ccc2c(NCCCNCCCCCOc3cccc4[nH]c5ccccc5c34)c3c(nc2c1)CCCC3
InChIKey: NFCKRAFHWQEUBC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE by Ellman's method
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 541.14, ALogP 8.04, HBA 4, HBD 3, PSA 61.97, QED 0.14
Compound (SMILES): Cc1c(Nc2c(C#N)cnc3sc(/C=C/C(=O)N4CCNCC4)cc23)ccc2[nH]ccc12
InChIKey: RTQPLZRMXYMSIQ-GORDUTHDSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 442.55, ALogP 4.15, HBA 6, HBD 3, PSA 96.84, QED 0.41
Compound (SMILES): Cc1c(Nc2c(C#N)cnc3sc(/C=C/C(=O)N4CCN(C)CC4)cc23)ccc2[nH]ccc12
InChIKey: HHLNVCKLKSYSJN-ZZXKWVIFSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 456.58, ALogP 4.49, HBA 6, HBD 2, PSA 88.05, QED 0.44
Compound (SMILES): Cc1c(Nc2c(C#N)cnc3sc(/C=C/C(N)=O)cc23)ccc2[nH]ccc12
InChIKey: MXZMNMJBRPSOOG-GORDUTHDSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 373.44, ALogP 4.2, HBA 5, HBD 3, PSA 107.59, QED 0.47
Compound (SMILES): Cc1c(Nc2c(C#N)cnc3sc(/C=C/C(=O)N(C)C)cc23)ccc2[nH]ccc12
InChIKey: JELDBBFVVGTYRF-QPJJXVBHSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 401.5, ALogP 4.8, HBA 5, HBD 2, PSA 84.81, QED 0.48
Compound (SMILES): O=C(c1cn(-c2ccc3c(c2)OCCO3)c(-c2ccc(F)cc2)n1)N1CCN(c2cnc3ccccc3c2)CC1
InChIKey: YJLCFVZXRVUGNM-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of human CCK1 receptor
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 535.58, ALogP 4.96, HBA 7, HBD 0, PSA 72.72, QED 0.32
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)nc2-c2ccc(F)cc2)c1
InChIKey: RLTYKXXMMIJIHK-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of human CCK1 receptor
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 564.62, ALogP 5.89, HBA 6, HBD 1, PSA 87.9, QED 0.27
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)nc2-c2ccc(F)cc2F)c1
InChIKey: ZGSKQTIQDRWKLV-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of human CCK1 receptor
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 582.61, ALogP 6.03, HBA 6, HBD 1, PSA 87.9, QED 0.25
Compound (SMILES): Cc1ccc(-c2nc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)cn2-c2ccc3c(c2)OCCO3)cc1
InChIKey: FOWILVQQAZMQDQ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of human CCK1 receptor
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 574.64, ALogP 5.43, HBA 7, HBD 1, PSA 97.13, QED 0.3
Compound (SMILES): O=C(O)c1cc(N2CCN(C(=O)c3cn(-c4ccc5c(c4)OCCO5)c(-c4ccc(F)cc4)n3)CC2)cc2ccccc12
InChIKey: MVJXOVUJJUHESX-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of human CCK1 receptor
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 578.6, ALogP 5.26, HBA 7, HBD 1, PSA 97.13, QED 0.3
Compound (SMILES): Cc1ccc(-c2nc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)cn2-c2ccc3c(c2)OCCO3)c(F)c1
InChIKey: VADRQOUYFHAIEA-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of human CCK1 receptor
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 592.63, ALogP 5.57, HBA 7, HBD 1, PSA 97.13, QED 0.29
Compound (SMILES): COc1cccc(-c2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)nn2-c2ccc(C)cc2)c1
InChIKey: UAHNACNOMGLOPA-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of human CCK1 receptor
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 487, ALogP 5.47, HBA 5, HBD 0, PSA 50.6, QED 0.37
Compound (SMILES): CCCCCCCCN1CCc2c(C)c(Cc3nnn[nH]3)c(C)c(NC(=O)C(C)(C)C)c21
InChIKey: VOLIANOPMZYRIU-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition of normocholesterolemic rabbit liver ACAT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.64, ALogP 5.11, HBA 5, HBD 2, PSA 86.8, QED 0.5
Compound (SMILES): COc1cc2ncnc(Nc3ccc(C)c(O)c3)c2cc1OC
InChIKey: XRFFUVUJIBWJII-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addition measured after 20 mins by HTRF assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 311.34, ALogP 3.4, HBA 6, HBD 2, PSA 76.5, QED 0.77
Compound (SMILES): NC(=O)c1csc([C@@H]2O[C@H](CNS(=O)(=O)CS(=O)(=O)NC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)n1
InChIKey: QXTCYJUSNXVKHY-HVIRUEHBSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMP dehydrogenase 2
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 665.69, ALogP -4.76, HBA 18, HBD 8, PSA 317.32, QED 0.1
Compound (SMILES): COc1c(C)c2c(c(O)c1CCNS(=O)(=O)CS(=O)(=O)NC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)C(=O)OC2
InChIKey: RDGZCUQTFOUMIU-JKWAKEATSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMP dehydrogenase 2
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 643.66, ALogP -2.24, HBA 16, HBD 6, PSA 267.41, QED 0.12
Compound (SMILES): COc1c(C)c2c(c(O)c1CCNS(=O)(=O)CS(=O)(=O)NC[C@H]1O[C@@H](n3cnc4c(N)nc(-c5ccccc5)nc43)[C@H](O)[C@@H]1O)C(=O)OC2
InChIKey: VLPZIIRPDITLBU-VUZJQGPZSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMP dehydrogenase 2
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 719.75, ALogP -0.57, HBA 16, HBD 6, PSA 267.41, QED 0.1
Compound (SMILES): C#Cc1nc(N)c2ncn([C@@H]3O[C@H](CNS(=O)(=O)CS(=O)(=O)NCCc4c(O)c5c(c(C)c4OC)COC5=O)[C@@H](O)[C@H]3O)c2n1
InChIKey: NGRLZTQBDOYXCS-DFOYNDKMSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMP dehydrogenase 2
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 667.68, ALogP -2.26, HBA 16, HBD 6, PSA 267.41, QED 0.09
Compound (SMILES): CCc1nc(N)c2ncn([C@@H]3O[C@H](CNS(=O)(=O)CS(=O)(=O)NCCc4c(O)c5c(c(C)c4OC)COC5=O)[C@@H](O)[C@H]3O)c2n1
InChIKey: DCQKHEMAPIPCEE-DFOYNDKMSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMP dehydrogenase 2
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 671.71, ALogP -1.68, HBA 16, HBD 6, PSA 267.41, QED 0.12
Compound (SMILES): COc1c(C)c2c(c(O)c1CCNS(=O)(=O)CS(N)(=O)=O)C(=O)OC2
InChIKey: IVAOVFUEHDFBPQ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMP dehydrogenase 2
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 394.43, ALogP -0.91, HBA 8, HBD 3, PSA 162.09, QED 0.5
Compound (SMILES): COc1c(C)c2c(c(O)c1CCO)C(=O)OC2
InChIKey: CLFMXJZUAZXYDX-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMP dehydrogenase 2
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 238.24, ALogP 0.91, HBA 5, HBD 2, PSA 75.99, QED 0.77
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)CS(N)(=O)=O)[C@@H](O)[C@H]1O
InChIKey: ZPWCBZZCRFJSNA-IOSLPCCCSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMP dehydrogenase 2
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 423.43, ALogP -3.81, HBA 12, HBD 5, PSA 225.64, QED 0.3
Compound (SMILES): Clc1ccc2c(NCCCNCCCCCCOc3cccc4[nH]c5ccccc5c34)c3c(nc2c1)CCCC3
InChIKey: CFVHUTNSNQLFIJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE by Ellman's method
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 555.17, ALogP 8.43, HBA 4, HBD 3, PSA 61.97, QED 0.13
Compound (SMILES): CCCc1c(Sc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[nH]c2nc(N)nc(N)c12
InChIKey: HIASMWINOBPTSS-ZDUSSCGKSA-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 = 3.11 nM (pChEMBL 8.510000228881836)
Descriptors: MW 472.53, ALogP 2.27, HBA 8, HBD 6, PSA 197.31, QED 0.25
Compound (SMILES): CC(C)c1c(Sc2ccc(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[nH]c2nc(N)nc(N)c12
InChIKey: VITYIWQPGWVLBX-ZDUSSCGKSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR using dihydrofolic acid substrate and NADPH cofactor
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 486.55, ALogP 2.37, HBA 8, HBD 6, PSA 197.31, QED 0.25
Compound (SMILES): CCN(CC)C(=O)/C=C/c1cc2c(Nc3ccc4[nH]ccc4c3C)c(C#N)cnc2s1
InChIKey: GLKZLGGCNUQEAN-RMKNXTFCSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 429.55, ALogP 5.58, HBA 5, HBD 2, PSA 84.81, QED 0.39
Compound (SMILES): CCNC(=O)/C=C/c1cc2c(Nc3ccc4[nH]ccc4c3C)c(C#N)cnc2s1
InChIKey: YROCVAOLJXRFKK-QPJJXVBHSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 401.5, ALogP 4.85, HBA 5, HBD 3, PSA 93.6, QED 0.42
Compound (SMILES): Cc1c(Nc2c(C#N)cnc3sc(/C=C/C(=O)Nc4ccccc4)cc23)ccc2[nH]ccc12
InChIKey: QQVBBJUQEBYOFD-JXMROGBWSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 449.54, ALogP 6.35, HBA 5, HBD 3, PSA 93.6, QED 0.27
Compound (SMILES): COCCNC(=O)/C=C/c1cc2c(Nc3ccc4[nH]ccc4c3C)c(C#N)cnc2s1
InChIKey: GDORNNADINCMRQ-ZZXKWVIFSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 431.52, ALogP 4.48, HBA 6, HBD 3, PSA 102.83, QED 0.3
Compound (SMILES): Cc1ccc(C(=O)Nc2nncs2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: MFXFNCJMIVXUGG-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 392.48, ALogP 3.91, HBA 5, HBD 2, PSA 83.98, QED 0.67
Compound (SMILES): COc1cc(Nc2nccc(Nc3ccc4c(C)n[nH]c4c3)n2)cc(OC)c1OC
InChIKey: SQQAPOSROFWHIB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 406.45, ALogP 4.17, HBA 8, HBD 3, PSA 106.21, QED 0.42
Compound (SMILES): COc1ccccc1N1CCN(CCCSc2nc3ccccc3s2)CC1
InChIKey: XGBAGSLZEBECDF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in CRL:CD(SD)BR-COBS rat brain striatum
Measurement: Ki = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 399.59, ALogP 4.61, HBA 6, HBD 0, PSA 28.6, QED 0.43
Compound (SMILES): COc1ccc2c(=O)n(-c3ccc(OCCCN4CCCC4)cc3)c(C)nc2c1
InChIKey: IHKNQMXGZAHPFS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthalenyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]-6-yl]methanesulfonamide from human ERG in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.49, ALogP 3.57, HBA 6, HBD 0, PSA 56.59, QED 0.57
Compound (SMILES): Cc1nc2ccccc2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1
InChIKey: PEXQMYKPVANJKN-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 363.46, ALogP 3.56, HBA 5, HBD 0, PSA 47.36, QED 0.63
Compound (SMILES): Cc1nc2ccccc2c(=O)n1-c1ccc(OCCCN2CCCCCC2)cc1
InChIKey: YJAKSFIWYQQJBZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthalenyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]-6-yl]methanesulfonamide from human ERG in HEK293 cells
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 391.52, ALogP 4.34, HBA 5, HBD 0, PSA 47.36, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(C)(C)C)c2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: GZGRGXPFYDFNHF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase FRK (SINGLE PROTEIN), Homo sapiens
UniProt: P42685
Assay: Binding affinity to human FRK
Measurement: Kd = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 440.59, ALogP 6.35, HBA 2, HBD 2, PSA 58.2, QED 0.47
Compound (SMILES): CCCc1c(Sc2c(Cl)cccc2Cl)[nH]c2nc(N)nc(N)c12
InChIKey: GIGFVNFADXXCQC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human dihydrofolate reductase
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 368.29, ALogP 4.53, HBA 5, HBD 3, PSA 93.61, QED 0.63
Compound (SMILES): Cc1c(Nc2c(C#N)cnc3sc(/C=C/C(=O)N(C)CCN(C)C)cc23)ccc2[nH]ccc12
InChIKey: RLJSCSODGXVAEX-VMPITWQZSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 458.59, ALogP 4.73, HBA 6, HBD 2, PSA 88.05, QED 0.39
Compound (SMILES): Cc1c(Nc2c(C#N)cnc3sc(/C=C/C(=O)NN(C)C)cc23)ccc2[nH]ccc12
InChIKey: MMBXHOMWDHTANV-QPJJXVBHSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 416.51, ALogP 4.31, HBA 6, HBD 3, PSA 96.84, QED 0.33
Compound (SMILES): Cc1c(Nc2c(C#N)cnc3sc(/C=C/C(=O)NN4CCCC4)cc23)ccc2[nH]ccc12
InChIKey: LNLLTZUEPWPAPX-QPJJXVBHSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 442.55, ALogP 4.84, HBA 6, HBD 3, PSA 96.84, QED 0.38
Compound (SMILES): Cc1c(Nc2c(C#N)cnc3sc(CCC(=O)N4CCCC4)cc23)ccc2[nH]ccc12
InChIKey: AOEGOLJDNMUHTC-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 429.55, ALogP 5.26, HBA 5, HBD 2, PSA 84.81, QED 0.45
Compound (SMILES): Nc1ccccc1SCc1csc(-c2ccc(Cl)cc2)n1
InChIKey: PGYRTAKPHAXCFJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 332.88, ALogP 5.34, HBA 4, HBD 1, PSA 38.91, QED 0.52
Compound (SMILES): CCNC(=O)c1ccc(C)c(-c2ccc(C(=O)NCC3CC3)cc2)c1
InChIKey: OZCXKBIYALLVRH-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 = 100 nM (pChEMBL 7)
Descriptors: MW 336.44, ALogP 3.55, HBA 2, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): CCCNC(=O)c1ccc(C)c(-c2ccc(C(=O)NCC3CC3)cc2)c1
InChIKey: OANOYUOOOJQIPT-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 350.46, ALogP 3.94, HBA 2, HBD 2, PSA 58.2, QED 0.79
Compound (SMILES): Cc1ccc(C(=O)NCC2CC2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: VRXJFGJYIQDYSE-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 362.47, ALogP 3.94, HBA 2, HBD 2, PSA 58.2, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)NCC(C)C)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: ZJINMBRTUAKBIE-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 364.49, ALogP 4.19, HBA 2, HBD 2, PSA 58.2, QED 0.77
Compound (SMILES): Cc1n[nH]c2cc(N(C)c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)ccc12
InChIKey: HSCPAFQDYZFJML-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
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 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 499.6, ALogP 4.34, HBA 8, HBD 2, PSA 119.03, QED 0.34
Compound (SMILES): CCOc1ccccc1N1CCN(C(=O)CCCn2nc(-n3ccnc3)ccc2=O)CC1
InChIKey: JVWHNXYYECRFTG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from SERT in human platelet membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 436.52, ALogP 1.96, HBA 8, HBD 0, PSA 85.49, QED 0.54
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C(=O)CCCn2nc(-n3ccnc3)ccc2=O)CC1
InChIKey: IDZNXYGKFNNKTO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from SERT in human platelet membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 450.54, ALogP 2.35, HBA 8, HBD 0, PSA 85.49, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)Cn2nc(-n3ccnc3)ccc2=O)CC1
InChIKey: ZUCJFDAHTYHJNA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from SERT in human platelet membrane
Measurement: Ki = 3464 nM (pChEMBL 5.460000038146973)
Descriptors: MW 437.5, ALogP 0.38, HBA 9, HBD 1, PSA 97.52, QED 0.54
Compound (SMILES): CCOc1ccccc1N1CCN(CCNC(=O)Cn2nc(-n3ccnc3)ccc2=O)CC1
InChIKey: IKIFHOXUHAIWSD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from SERT in human platelet membrane
Measurement: Ki = 5977 nM (pChEMBL 5.21999979019165)
Descriptors: MW 451.53, ALogP 0.77, HBA 9, HBD 1, PSA 97.52, QED 0.51
Compound (SMILES): CCOc1ccccc1O[C@H](c1ccc(I)cc1)[C@H]1CNCCO1
InChIKey: RVASAZVCHKJYMY-RTBURBONSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from rat brain DAT
Measurement: Ki = 716 nM (pChEMBL 6.139999866485596)
Descriptors: MW 439.29, ALogP 3.8, HBA 4, HBD 1, PSA 39.72, QED 0.7
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: XQVVPGYIWAGRNI-JOCHJYFZSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Binding constant for TRKC 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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthalenyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]-6-yl]methanesulfonamide from human ERG in HEK293 cells
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthalenyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]-6-yl]methanesulfonamide from human ERG in HEK293 cells
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGI6
Assay: Inhibition of Kca2.3 channel expressed in HEK293 cells by electrophysiology assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
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), Rattus norvegicus
UniProt: P70605
Assay: Displacement of [I125]apamine from Wistar rat recombinant SK3 channel expressed in HEK293 cells
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 263.34, ALogP 4.05, HBA 2, HBD 2, PSA 40.71, QED 0.73
Compound (SMILES): Oc1ccc(CCc2ccc(O)cc2O)c(O)c1
InChIKey: WKIFTWPZTZUMRN-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of Tyrosinase
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 246.26, ALogP 2.29, HBA 4, HBD 4, PSA 80.92, QED 0.67
Compound (SMILES): Brc1cccc(-c2cnn3c(-c4ccccc4)cc(-c4ccccc4)nc23)c1
InChIKey: PUONRUDNJAWKNL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 426.32, ALogP 6.49, HBA 3, HBD 0, PSA 30.19, QED 0.33
Compound (SMILES): Cc1cc(C)c(Nc2nc3ccccc3n2-c2cc(N)ncn2)c(Br)c1
InChIKey: AMXFBJCSYDYPNY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of TEL fused Lck-mediated proliferation of TEL-Lck transformed mouse BA/F3 cells after 48 hrs by bright-glo luciferase assay
Measurement: IC50 = 1167 nM (pChEMBL 5.929999828338623)
Descriptors: MW 409.29, ALogP 4.52, HBA 6, HBD 2, PSA 81.65, QED 0.52
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIKey: KCFYRZYFGXYNKV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of TEL fused Lck-mediated proliferation of TEL-Lck transformed mouse BA/F3 cells after 48 hrs by bright-glo luciferase assay
Measurement: IC50 = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 350.81, ALogP 4.1, HBA 6, HBD 2, PSA 81.65, QED 0.58
Compound (SMILES): Cc1cc(C)c(Nc2nc3ccccc3n2-c2cc(N)ncn2)c(C)c1
InChIKey: ZPRJXZVPSKFXMT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of TEL fused Lck-mediated proliferation of TEL-Lck transformed mouse BA/F3 cells after 48 hrs by bright-glo luciferase assay
Measurement: IC50 = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 344.42, ALogP 4.07, HBA 6, HBD 2, PSA 81.65, QED 0.59
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CCNC(=O)Cn2nc(-n3ccnc3)ccc2=O)CC1
InChIKey: ZVMKBDYTFXTZIV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from SERT in human platelet membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 465.56, ALogP 1.15, HBA 9, HBD 1, PSA 97.52, QED 0.51
Compound (SMILES): C=C1C(=O)OC(CCCCCCCC)C1C(=O)O
InChIKey: VCWLZDVWHQVAJU-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Mus musculus
UniProt: P19096
Assay: Inhibition of mouse FAS preincubated for 30 mins in presence of acetyl coenzyme A and NADPH followed by malonyl coenzyme A addition and measured after 3 mins by spectrophotometric analysis
Measurement: IC50 = 13860 nM (pChEMBL 4.860000133514404)
Descriptors: MW 254.33, ALogP 2.92, HBA 3, HBD 1, PSA 63.6, QED 0.41
Compound (SMILES): O=C(CCc1ccccc1)NCC(=O)NC(c1ccccc1)c1ccc(Cl)cc1
InChIKey: ZBWMUFAKPSHRGZ-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 = 29200 nM (pChEMBL 4.539999961853027)
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: 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 = 6650 nM (pChEMBL 5.179999828338623)
Descriptors: MW 398.38, ALogP 3.74, HBA 2, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): O=C(CNC(=O)c1ccc(F)cc1)NC(c1ccccc1)c1cccc(C(F)(F)F)c1
InChIKey: RFDAXGBKSBMVFF-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 430.4, ALogP 4.48, HBA 2, HBD 2, PSA 58.2, QED 0.57
Compound (SMILES): COc1ccc(C(NC(=O)CNC(=O)c2ccc(F)cc2)c2ccccc2)cc1
InChIKey: ZJRBVCCQUXNYDM-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 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 392.43, ALogP 3.47, HBA 3, HBD 2, PSA 67.43, QED 0.65
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1n[nH]c2ccccc12
InChIKey: CMBJQJBQELVJHE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2-receptor expressed in CHO-K1 cells coexpressing G-alpha16 by Fluo-4-AM dye based calcium mobilization assay
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 295.39, ALogP 3.26, HBA 2, HBD 2, PSA 57.78, QED 0.89
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1cccc(OC(=O)CC)c1-3
InChIKey: FKAOLIWLWAYCIA-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Spiperone from human 5HT2A receptor expressed in HEK293 cells
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 335.45, ALogP 4.53, HBA 3, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(C2CCN(Cc3ccccc3C(F)(F)F)CC2)CC1
InChIKey: UKCKRTPVYWRRHT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at muscarinic M1 receptor
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at muscarinic M2 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: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of dopamine D2 receptor
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 424.98, ALogP 4.28, HBA 4, HBD 1, PSA 44.27, QED 0.68
Compound (SMILES): COc1ccc2c(CC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc(=O)oc2c1
InChIKey: VZBSCWDKCMOJCR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 388.4, ALogP 1.63, HBA 6, HBD 2, PSA 128.7, QED 0.64
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2ccccc2n1-c1cc(Cl)ncn1
InChIKey: KWIZJTLRQLEMEN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of TEL fused Lck-mediated proliferation of TEL-Lck transformed mouse BA/F3 cells after 48 hrs by bright-glo luciferase assay
Measurement: IC50 = 5704 nM (pChEMBL 5.239999771118164)
Descriptors: MW 370.24, ALogP 5.17, HBA 5, HBD 1, PSA 55.63, QED 0.51
Compound (SMILES): Cc1cc(O)c(C(=O)/C=C/c2ccc(F)cc2)c(=O)o1
InChIKey: YNHXGRPTMCUEPR-QPJJXVBHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-end processing activity
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 274.25, ALogP 2.69, HBA 4, HBD 1, PSA 67.51, QED 0.69
Compound (SMILES): Cc1cc2c(c(=O)o1)C(/C=C/c1ccc(N(C)C)s1)=[O+][B-](F)(F)O2
InChIKey: CMMJTGLSJBLIPS-GQCTYLIASA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-end processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.16
Compound (SMILES): Cc1cc(O)c(C(=O)/C=C/c2ccc(N(C)C)s2)c(=O)o1
InChIKey: WSWVHEGREQNOPI-GQCTYLIASA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-end processing activity
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 305.36, ALogP 2.68, HBA 6, HBD 1, PSA 70.75, QED 0.69
Compound (SMILES): Cc1cc2c(c(=O)o1)C(/C=C/c1ccc(Br)s1)=[O+][B-](F)(F)O2
InChIKey: CCMDLLPRXVSUGI-DUXPYHPUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-end processing activity
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 388.98
Compound (SMILES): Cc1cc(O)c(C(=O)/C=C/c2ccc(Br)s2)c(=O)o1
InChIKey: WFUKGGYKYBUUJK-DUXPYHPUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-end processing activity
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 341.18, ALogP 3.37, HBA 5, HBD 1, PSA 67.51, QED 0.69
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), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of pH 5.3 acid-induced calcium influx by whole cell patch clamp assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 377.44, ALogP 5.37, HBA 4, HBD 1, PSA 54.88, QED 0.52
Compound (SMILES): O=C(Cc1ccccc1)NCC(=O)NC(c1ccccc1)c1ccc(Cl)cc1
InChIKey: ODVRVGNZEWQPJY-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 392.89, ALogP 3.9, HBA 2, HBD 2, PSA 58.2, QED 0.64
Compound (SMILES): O=C(CNC(=O)c1ccccc1)NC(c1ccccc1)c1ccc(Cl)cc1
InChIKey: BUDREMAUSZLRFD-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 = 4200 nM (pChEMBL 5.380000114440918)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 transfected in Flp-inTM-CHO
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 413.3, ALogP 4.63, HBA 2, HBD 2, PSA 58.2, QED 0.62
Compound (SMILES): N#Cc1ccc(C(=O)NCC(=O)NC(c2ccccc2)c2ccc(Cl)cc2)cc1
InChIKey: JVOWBHDCJOSBIJ-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 = 19100 nM (pChEMBL 4.71999979019165)
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: 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 = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 422.46, ALogP 3.48, HBA 4, HBD 2, PSA 76.66, QED 0.58
Compound (SMILES): CCC(NC(=O)CNC(=O)c1ccc(F)cc1)c1ccccc1
InChIKey: ZRBPKVXRBNGQTN-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 314.36, ALogP 2.82, HBA 2, HBD 2, PSA 58.2, QED 0.86
Compound (SMILES): O=C(CNC(=O)c1ccc(F)cc1)NC(c1ccccc1)c1ccncc1
InChIKey: MPYXFPRJIAJIQW-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 363.39, ALogP 2.86, HBA 3, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): O=C(CNC(=O)c1ccc(F)cc1)NC(c1ccccc1)c1cccnn1
InChIKey: BESWAUVYRXNIKU-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 364.38, ALogP 2.25, HBA 4, HBD 2, PSA 83.98, QED 0.7
Compound (SMILES): O=C(CNC(=O)c1ccc(F)cc1)NC(c1ccccc1)c1ncccn1
InChIKey: MOSUHGCZZUVJGU-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 364.38, ALogP 2.25, HBA 4, HBD 2, PSA 83.98, QED 0.7
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2n1C1CCN(C2CCN(Cc3ccccc3Cl)CC2)CC1
InChIKey: RVMQZHDDVVRTFF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at muscarinic M2 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: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of dopamine D2 receptor
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at muscarinic M2 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