lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CC/N=C(/NC#N)Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1
InChIKey: REJHDEMCQLIUIO-UFFVCSGVSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro activity on thromboxane A2 receptor antagonism in gel filtered human platelets.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 420.52, ALogP 3.17, HBA 5, HBD 3, PSA 113.64, QED 0.18
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CCc2c(-c3ccc(Cl)cc3)n(Cc3ccccc3)c3ccc(Cl)cc23)CC1
InChIKey: DEBQWXDHKUFHDT-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Concentration required for displacement of [125I]-labeled substance P from cloned hNK1 receptor expressed in CHO cells(*).
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 598.57, ALogP 7.95, HBA 4, HBD 0, PSA 37.71, QED 0.18
Compound (SMILES): CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3ccccc3)C3CCN(CCc4ccccc4)CC3)cc21
InChIKey: VWDYUHCNZFUOIO-NTCAYCPXSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity towards the NPY Y2 receptor
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 493.65, ALogP 5.35, HBA 3, HBD 0, PSA 43.86, QED 0.42
Compound (SMILES): CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3ccccc3)C3CCN(C(=O)c4ccccc4)CC3)cc21
InChIKey: AVCABACOWGQOCC-NTCAYCPXSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity towards the NPY Y2 receptor
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 493.61, ALogP 4.95, HBA 3, HBD 0, PSA 60.93, QED 0.47
Compound (SMILES): CN1CCc2ccc(N(C(=O)/C=C/c3ccccc3)C3CCN(Cc4ccccc4)CC3)cc21
InChIKey: YKWPIQGPHGTBPC-NTCAYCPXSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity towards the NPY Y2 receptor
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 451.61, ALogP 5.39, HBA 3, HBD 0, PSA 26.79, QED 0.47
Compound (SMILES): CC(=O)N1CCc2ccc(N(C(=O)CCc3ccccc3)C3CCN(Cc4ccccc4)CC3)cc21
InChIKey: RVXRKPDRBFDVDH-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity towards the NPY Y2 receptor
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 481.64, ALogP 5.23, HBA 3, HBD 0, PSA 43.86, QED 0.46
Compound (SMILES): CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3cc(C)cc(C)c3)C3CCN(Cc4ccccc4)CC3)cc21
InChIKey: WYEUCDBCIHMNNC-FMIVXFBMSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity towards the NPY Y2 receptor
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 507.68, ALogP 5.92, HBA 3, HBD 0, PSA 43.86, QED 0.39
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: MCZQOXNSCXTMMV-NKSUJDJASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 of guinea pig brain
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 786.86, ALogP -1.52, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3cc(F)cc(F)c3)C3CCN(Cc4ccccc4)CC3)cc21
InChIKey: BYTPIWAFSDSLDV-JXMROGBWSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity towards the NPY Y2 receptor
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 515.6, ALogP 5.58, HBA 3, HBD 0, PSA 43.86, QED 0.4
Compound (SMILES): CCCN(CCC)CC1CCCCN1CCNC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: MZDYABXXPZNUCT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Affinity for Muscarinic acetylcholine receptor M1 expressed in CHO cells by [3H]NMS displacement.
Measurement: Ki = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 478.64, ALogP 4.47, HBA 5, HBD 2, PSA 80.81, QED 0.56
Compound (SMILES): CCC(Cc1ccccc1)c1cc(O)c(C(CC)c2ccccc2)c(=O)o1
InChIKey: HALPINAQGOXQAN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibition of HIV protease
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 362.47, ALogP 5.62, HBA 3, HBD 1, PSA 50.44, QED 0.59
Compound (SMILES): COc1ccc(CN(CCN(C)CCCCCCCCN)c2ccccn2)cc1
InChIKey: WHLOMXQALGYOFH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Histamine H1 receptor antagonistic activity in guinea pig ileum using fluorescence-labeled H1 as radioligand
Measurement: Kd = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 398.6, ALogP 4.33, HBA 5, HBD 1, PSA 54.62, QED 0.45
Compound (SMILES): CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3cccc(C)c3)C3CCN(Cc4ccccc4)CC3)cc21
InChIKey: HODIMAJDBWSWFE-SDNWHVSQSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity towards the NPY Y2 receptor
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 493.65, ALogP 5.62, HBA 3, HBD 0, PSA 43.86, QED 0.42
Compound (SMILES): CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: UCQSBGOFELXYIN-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR F272L
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 667.74, ALogP 6.52, HBA 8, HBD 2, PSA 97.6, QED 0.16
Compound (SMILES): CCCCCCOc1nsnc1C1=CCCN(C)C1
InChIKey: JOLJIIDDOBNFHW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Effective concentration required for stimulation of phosphoinositol (PI) hydrolysis in the A9 L cell line transfected with the Muscarinic acetylcholine receptor M1.
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 281.42, ALogP 3.22, HBA 5, HBD 0, PSA 38.25, QED 0.72
Compound (SMILES): Cc1c(C)c(C)c(C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C)C(C)C)c(C)c1C
InChIKey: GLVGLEWNIBLSII-JMJHPKHCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 of guinea pig brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 839, ALogP -0.12, HBA 10, HBD 10, PSA 301.24, QED 0.08
Compound (SMILES): CN(C)CCC1=C/C(=C\c2cccnc2)c2ccccc21
InChIKey: OBCGRJKQZYJHMU-SFQUDFHCSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Affinity for Muscarinic acetylcholine receptor M1 expressed in CHO cells by [3H]NMS displacement.
Measurement: Ki = 18620.87 nM (pChEMBL 4.730000019073486)
Descriptors: MW 276.38, ALogP 3.97, HBA 2, HBD 0, PSA 16.13, QED 0.84
Compound (SMILES): CN(C)CCC1=C/C(=C\c2ccccn2)c2ccccc21
InChIKey: GVOLYPPAXQIHQQ-JQIJEIRASA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Affinity for Muscarinic acetylcholine receptor M1 expressed in CHO cells by [3H]NMS displacement.
Measurement: Ki = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 276.38, ALogP 3.97, HBA 2, HBD 0, PSA 16.13, QED 0.84
Compound (SMILES): Cc1noc(C2CN=CNC2)n1.O=C(O)C(F)(F)F
InChIKey: VNNPKITYMMVTIG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Mus musculus
UniProt: P12657
Assay: Binding affinity (high) of [3H](R)-QNB binding to Muscarinic acetylcholine receptor M1 expressed in A9 L cell line in the absence of 300 uM GTP-gamma-S
Measurement: Ki = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 166.18, ALogP 0.09, HBA 5, HBD 1, PSA 63.31, QED 0.64
Compound (SMILES): O=C(O)CCS[C@H](c1ccccc1CCCCCCCCc1ccccc1)[C@@H](O)C(=O)O
InChIKey: PZIFPMYXXCAOCC-JWQCQUIFSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against Cysteinyl leukotriene D4 receptor in guinea pig lung membranes using [3H]LTD4 as the radioligand.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 458.62, ALogP 5.51, HBA 4, HBD 3, PSA 94.83, QED 0.29
Compound (SMILES): COc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)n(-c2ccc(OC)cc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: DVRDBLNROJDZCT-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist concentration required to inhibit specific binding of [125I]leuprorelin to human luteinizing releasing hormone receptor in cloned chinese hamster ovary (CHO) cells.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 639.72, ALogP 6.86, HBA 8, HBD 0, PSA 65.7, QED 0.16
Compound (SMILES): COc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)n(-c2ccccc2OC)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: LPPWHYRLXJRBKM-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist concentration required to inhibit specific binding of [125I]leuprorelin to human luteinizing releasing hormone receptor in cloned chinese hamster ovary (CHO) cells.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 639.72, ALogP 6.86, HBA 8, HBD 0, PSA 65.7, QED 0.16
Compound (SMILES): COc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)n(Cc2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: SJZZEOSZOLFBGC-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist concentration required to inhibit specific binding of [125I]leuprorelin to human luteinizing releasing hormone receptor in cloned chinese hamster ovary (CHO) cells.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 623.73, ALogP 6.91, HBA 7, HBD 0, PSA 56.47, QED 0.17
Compound (SMILES): Cc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIKey: NJWGQARXZDRHCD-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of human leukocyte elastase.
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 222.24, ALogP 2.77, HBA 2, HBD 0, PSA 34.14, QED 0.59
Compound (SMILES): CN1CCN(C(=O)C2=C/C(=C\c3ccncc3)c3ccccc32)CC1
InChIKey: VWJYXQWEMPOSAS-SAPNQHFASA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Affinity for Muscarinic acetylcholine receptor M1 expressed in CHO cells by [3H]NMS displacement.
Measurement: Ki = 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 331.42, ALogP 2.79, HBA 3, HBD 0, PSA 36.44, QED 0.85
Compound (SMILES): CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3ccc(Cl)cc3)C3CCN(Cc4ccccc4)CC3)cc21
InChIKey: RTRGKSOJTPAMER-NTEUORMPSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity towards the NPY Y2 receptor
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 514.07, ALogP 5.96, HBA 3, HBD 0, PSA 43.86, QED 0.38
Compound (SMILES): CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3cccc(Cl)c3)C3CCN(Cc4ccccc4)CC3)cc21
InChIKey: ZFIQNBKRRUQXAK-JLHYYAGUSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity towards the NPY Y2 receptor
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 514.07, ALogP 5.96, HBA 3, HBD 0, PSA 43.86, QED 0.38
Compound (SMILES): COc1ccc(CN(CCN(C)CCCCN)c2ccccn2)cc1
InChIKey: CCLXLBBRGDWTKH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Histamine H1 receptor antagonistic activity in guinea pig ileum using fluorescence-labeled H1 as radioligand
Measurement: Kd = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 342.49, ALogP 2.77, HBA 5, HBD 1, PSA 54.62, QED 0.64
Compound (SMILES): N#CN/C(=N/C1CCCCC1)Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1
InChIKey: QGTKGOGDYIAADK-YDZHTSKRSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro activity on thromboxane A2 receptor antagonism in gel filtered human platelets.
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 431.54, ALogP 4.94, HBA 4, HBD 3, PSA 110.4, QED 0.18
Compound (SMILES): CC(=O)CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3ccccc3)C3CCN(Cc4ccccc4)CC3)cc21
InChIKey: VXBSDEGPDWQFGQ-NTCAYCPXSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity towards the NPY Y2 receptor
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 521.66, ALogP 5.27, HBA 4, HBD 0, PSA 60.93, QED 0.3
Compound (SMILES): CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3ccccc3)C3CCN(Cc4ccccc4)CC3)cc21
InChIKey: RPUTVAIXMBFZLI-NTCAYCPXSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity towards the NPY Y2 receptor
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 479.62, ALogP 5.31, HBA 3, HBD 0, PSA 43.86, QED 0.45
Compound (SMILES): O=C(/C=C/c1ccccc1)N(c1ccc2c(c1)NCC2)C1CCN(Cc2ccccc2)CC1
InChIKey: PQPVEPZKZDMPKI-SDNWHVSQSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity towards the NPY Y2 receptor
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 437.59, ALogP 5.37, HBA 3, HBD 1, PSA 35.58, QED 0.53
Compound (SMILES): CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3cccc(C#N)c3)C3CCN(CCC4CCCC4)CC3)cc21
InChIKey: DSEJCLDJIFTPPH-FMIVXFBMSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity towards human NPY Y2 receptor was determined using [35S]GTP-gamma-S, radioligand
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 510.68, ALogP 5.56, HBA 4, HBD 0, PSA 67.65, QED 0.46
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: ZFSHMYPYENGXAG-PMYVZMRKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 of guinea pig brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 858.82, ALogP -0.97, HBA 10, HBD 10, PSA 301.24, QED 0.04
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cccc(F)c1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: YSZYFTORTNQDNC-NKSUJDJASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 of guinea pig brain
Measurement: Ki = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 786.86, ALogP -1.52, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1[nH]c2c(OCCCCCN=C(N)N)cccc2c1CCCCCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)O.O=C(O)C(F)(F)F
InChIKey: NQHNXHWDSCZUAP-SMAFADSGSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20789
Assay: Equilibrium dissociation constant at cloned rat Neurotensin receptor (NT) receptor expressed in CHO-K1 cells; 0.3-0.7 uM
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 858.1, ALogP 4.34, HBA 7, HBD 10, PSA 294.21, QED 0.02
Compound (SMILES): CCCc1c(OCCCCCOc2cc3c(cc2C(C)=O)CCC(C(=O)O)O3)ccc(C(C)=O)c1O
InChIKey: FGGYJWZYDAROFF-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibitory activity of compound to block binding of [3H]leukotriene D4 to Cysteinyl leukotriene D4 receptor sites in homogenized guinea pig lung
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 498.57, ALogP 5.16, HBA 7, HBD 2, PSA 119.36, QED 0.29
Compound (SMILES): CCCCc1nn(CC(F)(F)F)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: HNVFKNSAAWSQJP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Evaluation of Angiotensin II antagonistic activity by displacement of [125I]-Sar Ile-AII at the rabbit aorta Angiotensin II receptor, type 1
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 484.48, ALogP 4.92, HBA 6, HBD 2, PSA 109.58, QED 0.35
Compound (SMILES): CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3ccccc3)C3CCN(CCC4CCCCC4)CC3)cc21
InChIKey: BVZOBOJXGYYFOT-NTCAYCPXSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity towards the NPY Y2 receptor
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 499.7, ALogP 6.08, HBA 3, HBD 0, PSA 43.86, QED 0.43
Compound (SMILES): CC(=O)N1CCc2ccc(N(C(=O)/C=C/C3N=CC=N3)C3CCN(Cc4ccccc4)CC3)cc21
InChIKey: PZPRARUTCOBCOY-MDZDMXLPSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity towards the NPY Y2 receptor
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 469.59, ALogP 3.63, HBA 5, HBD 0, PSA 68.58, QED 0.61
Compound (SMILES): CN(C/C=C/c1ccccc1)Cc1cccc2ccccc12
InChIKey: OZGNYLLQHRPOBR-DHZHZOJOSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Affinity for human EMP expressed in ERG2 deficient strain of Saccharomyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine as radioligand
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 287.41, ALogP 4.99, HBA 1, HBD 0, PSA 3.24, QED 0.64
Compound (SMILES): N#CN/C(=N/Cc1cccnc1)Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1
InChIKey: YKMLNPDQLWRQKS-AUEPDCJTSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro activity on thromboxane A2 receptor antagonism in gel filtered human platelets.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 440.51, ALogP 4.2, HBA 5, HBD 3, PSA 123.29, QED 0.15
Compound (SMILES): CC(=O)OC1CN2CCC1CC2
InChIKey: WRJPSSPFHGNBMG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic acetylcholine receptor M1 using [3H]oxotremorine-M (Oxo-M) radioligand in rat hippocampus membranes
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 169.22, ALogP 0.64, HBA 3, HBD 0, PSA 29.54, QED 0.54
Compound (SMILES): CSc1c2c(nc(NC(=O)Cc3ccc(CC(C)C)cc3)n3nc(-c4ccco4)nc23)nn1C
InChIKey: PPKKSLWWZOBHPQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]- DPCPX binding at human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 475.58, ALogP 4.37, HBA 9, HBD 1, PSA 103.14, QED 0.35
Compound (SMILES): CCc1noc(C2CN=CNC2)n1.O=C(O)C(F)(F)F
InChIKey: DGWZWAJULKDIKA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Mus musculus
UniProt: P12657
Assay: Tested against Muscarinic acetylcholine receptor M1 expressed in A9 L cell line
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 180.21, ALogP 0.35, HBA 5, HBD 1, PSA 63.31, QED 0.71
Compound (SMILES): CCCCc1nn(CC)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: UXNPBCUEDIVJJE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Evaluation of Angiotensin II antagonistic activity by displacement of [125I]-Sar Ile-AII at the rabbit aorta Angiotensin II receptor, type 1
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 430.51, ALogP 4.38, HBA 6, HBD 2, PSA 109.58, QED 0.41
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CCC1OC1(C)CCC=C(C)C
InChIKey: ZBGRMKZSJNJFTN-HKWLGGFDSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Compound was evaluated for inhibitory activity against 2,3-oxidosqualene-lanosterol cyclase in rat liver microsomes
Measurement: IC50 = 83500 nM (pChEMBL 4.079999923706055)
Descriptors: MW 426.73, ALogP 9.82, HBA 1, HBD 0, PSA 12.53, QED 0.14
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(N(C)c3nn[nH]n3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: QFHQGRDCNWYXBA-QFIPXVFZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125 I]BH CCK-8S binding to Cholecystokinin type A receptor in pancreatic tissue
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 481.52, ALogP 2.93, HBA 7, HBD 3, PSA 131.5, QED 0.4
Compound (SMILES): CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3ccccc3)C3CCN(CC4CCCCC4)CC3)cc21
InChIKey: XGPISXOAIFWDQL-NTCAYCPXSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity towards the NPY Y2 receptor
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 485.67, ALogP 5.69, HBA 3, HBD 0, PSA 43.86, QED 0.49
Compound (SMILES): N#CN/C(=N/C12CC3CC(CC(C3)C1)C2)Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1
InChIKey: RMDNILWXZXFTSB-MWRNPHMMSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro activity on thromboxane A2 receptor antagonism in gel filtered human platelets.
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 483.62, ALogP 5.58, HBA 4, HBD 3, PSA 110.4, QED 0.15
Compound (SMILES): O=C(OC1CN2CCC1CC2)C1=C/C(=C\c2cccnc2)c2ccccc21
InChIKey: OMYFTZZTQULVGM-LDADJPATSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Affinity for Muscarinic acetylcholine receptor M1 expressed in CHO cells by [3H]NMS displacement.
Measurement: Ki = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 358.44, ALogP 3.66, HBA 4, HBD 0, PSA 42.43, QED 0.79
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CCc2c(-c3ccc(-c4ccccc4)cc3)[nH]c3ccc(C)cc23)CC1
InChIKey: ACJFETYSCBTCMR-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Concentration required for displacement of [125I]-labeled substance P from cloned hNK1 receptor expressed in CHO cells(*).
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 529.68, ALogP 7.1, HBA 3, HBD 1, PSA 48.57, QED 0.24
Compound (SMILES): CN(C)CCNc1ccc(CO)c2oc3ccc(O)cc3c(=O)c12
InChIKey: BOTXZPXSICDQHE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 8029 nM (pChEMBL 5.090000152587891)
Descriptors: MW 328.37, ALogP 2.12, HBA 6, HBD 3, PSA 85.94, QED 0.62
Compound (SMILES): CCN(CC)CCNc1ccc(C)c2sc3ccccc3c(=O)c12
InChIKey: FBQPGGIHOFZRGH-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of human APE1 after 25 mins by fluorescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 340.49, ALogP 4.48, HBA 4, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2ccccc2)ccc1Cn1ncc2ccc(NC(=O)OC3CCCC3)cc21
InChIKey: YRCPIXCRSAKRGM-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Dissociation constant for CysLT1 receptor was determined by the displacement of [3H]LTD4 from guinea pig lung membranes
Measurement: Kd = 30100 nM (pChEMBL 4.519999980926514)
Descriptors: MW 548.62, ALogP 4.7, HBA 8, HBD 2, PSA 128.62, QED 0.33
Compound (SMILES): CC(C)=CCCC1(C)OC1CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C
InChIKey: IEIJIJFCWKQCEX-HAHXBMLTSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Compound was evaluated for inhibitory activity against 2,3-oxidosqualene-lanosterol cyclase in rat liver microsomes
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 442.73, ALogP 9.03, HBA 2, HBD 0, PSA 25.06, QED 0.14
Compound (SMILES): N#CN/C(=N/C1CCCCC1)Nc1ccc(/C(=C\CCCC(=O)O)c2cccnc2)cc1
InChIKey: KSBITYJDPRHPMG-AUEPDCJTSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro activity on thromboxane A2 receptor antagonism in gel filtered human platelets.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 431.54, ALogP 4.94, HBA 4, HBD 3, PSA 110.4, QED 0.18
Compound (SMILES): CC(C)(C)/N=C(\Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1)NS(C)(=O)=O
InChIKey: JEILTEAKGWGOSO-UDWIEESQSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro activity on thromboxane A2 receptor antagonism in gel filtered human platelets.
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 458.58, ALogP 3.88, HBA 5, HBD 3, PSA 120.75, QED 0.31
Compound (SMILES): CCNc1c2c(nc(NC(=O)Cc3ccc4c(c3)OCO4)n3nc(-c4ccco4)nc23)nn1C
InChIKey: LFBRGRYXSNFOQV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]- DPCPX binding at human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 460.45, ALogP 2.61, HBA 11, HBD 2, PSA 133.63, QED 0.39
Compound (SMILES): CCNC(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: QXPNCZJTKXSGQY-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist concentration required to inhibit specific binding of [125I]leuprorelin to human luteinizing releasing hormone receptor in cloned chinese hamster ovary (CHO) cells.
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 665.77, ALogP 6.98, HBA 7, HBD 2, PSA 88.37, QED 0.17
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CCc2c3n(c4ccc(C)cc24)C(=O)c2ccccc2-3)CC1
InChIKey: RKASKHITIDVOID-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for displacement of [125I]-labeled substance P from cloned hNK1 receptor expressed in CHO cells at 100 nM
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 479.58, ALogP 4.91, HBA 5, HBD 0, PSA 54.78, QED 0.36
Compound (SMILES): CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12
InChIKey: MFZWMTSUNYWVBU-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 356.49, ALogP 3.66, HBA 5, HBD 2, PSA 52.57, QED 0.63
Compound (SMILES): CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3cccc([N+](=O)[O-])c3)C3CCN(CCC4CCCC4)CC3)cc21
InChIKey: OZLSPJBUGIWMRK-FMIVXFBMSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity towards the NPY Y2 receptor
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 530.67, ALogP 5.59, HBA 5, HBD 0, PSA 87, QED 0.25
Compound (SMILES): CC(=O)n1ccc2ccc(N(C(=O)/C=C/c3ccccc3)C3CCN(Cc4ccccc4)CC3)cc21
InChIKey: DRTNSYSYEJTROM-NTCAYCPXSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity towards the NPY Y2 receptor
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 477.61, ALogP 6.01, HBA 4, HBD 0, PSA 45.55, QED 0.32
Compound (SMILES): O=C1Cc2ccc(N(C(=O)/C=C/c3ccccc3)C3CCN(Cc4ccccc4)CC3)cc2N1
InChIKey: YBCHUPSXRIWFMX-SDNWHVSQSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity towards the NPY Y2 receptor
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 451.57, ALogP 4.89, HBA 3, HBD 1, PSA 52.65, QED 0.54
Compound (SMILES): CC(C)(C)/N=C(\Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1)NS(=O)(=O)c1ccccc1
InChIKey: QTOGSJCFEGPTJN-PCLIKHOPSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro activity on thromboxane A2 receptor antagonism in gel filtered human platelets.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 520.66, ALogP 5.31, HBA 5, HBD 3, PSA 120.75, QED 0.2
Compound (SMILES): Cc1cc(=O)n(-c2ccccc2)n1C
InChIKey: VEQOALNAAJBPNY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 188.23, ALogP 1.48, HBA 3, HBD 0, PSA 26.93, QED 0.67
Compound (SMILES): C[N+](C)([O-])CCC=C1c2ccccc2CCc2ccccc21
InChIKey: ZPMKQFOGINQDAM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 293.41, ALogP 4.18, HBA 1, HBD 0, PSA 23.06, QED 0.61
Compound (SMILES): NC(C(=O)O)c1ccc(P(=O)(O)O)cc1
InChIKey: JRQRKFDFHAPMGQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonistic activity at Metabotropic glutamate receptor 4 expressed in mammalian cells by GTPgammaS binding assay
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 231.14, ALogP -0.43, HBA 3, HBD 4, PSA 120.85, QED 0.52
Compound (SMILES): CN(C)CCNc1ccc(CO)c2sc3ccc(O)cc3c(=O)c12
InChIKey: YDQFGJFCLNZQJY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 1819 nM (pChEMBL 5.739999771118164)
Descriptors: MW 344.44, ALogP 2.59, HBA 6, HBD 3, PSA 72.8, QED 0.62
Compound (SMILES): CSc1c2c(nc(NC(=O)Cc3ccc4c(c3)OCO4)n3nc(-c4ccco4)nc23)nn1C
InChIKey: JEUBWTWZNZWFQP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]- DPCPX binding at human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 463.48, ALogP 2.9, HBA 11, HBD 1, PSA 121.6, QED 0.39
Compound (SMILES): CN(Cc1ccccc1)Cc1c(-c2ccc(NC(=O)c3ccccc3)cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: BUQOFLIIFITOQJ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist concentration required to inhibit specific binding of [125I]leuprorelin to human luteinizing releasing hormone receptor in cloned chinese hamster ovary (CHO) cells.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 698.8, ALogP 8.09, HBA 7, HBD 1, PSA 76.34, QED 0.16
Compound (SMILES): CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3ccc(Cl)cc3)C3CCN(CCC4CCCC4)CC3)cc21
InChIKey: KCWCRYONKVKQQG-MDWZMJQESA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity towards the NPY Y2 receptor
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 520.12, ALogP 6.34, HBA 3, HBD 0, PSA 43.86, QED 0.4
Compound (SMILES): CC(=O)N1CCCc2ccc(N(C(=O)/C=C/c3ccccc3)C3CCN(Cc4ccccc4)CC3)cc21
InChIKey: ZFDSVYOQTBPJMI-SAPNQHFASA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity towards the NPY Y2 receptor
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 493.65, ALogP 5.7, HBA 3, HBD 0, PSA 43.86, QED 0.41
Compound (SMILES): CC(C)(C)/N=C(\NC#N)Nc1cccc(/C(=C\CCC(=O)O)c2cccnc2)c1
InChIKey: PVQYCYOIOKLQMP-VXLYETTFSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro activity on thromboxane A2 receptor antagonism in gel filtered human platelets.
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 391.48, ALogP 4.02, HBA 4, HBD 3, PSA 110.4, QED 0.3
Compound (SMILES): CC(C)(C)N/C(=N\C#N)Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1
InChIKey: XUTLOCQNGLJNSA-RGVLZGJSSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro activity on thromboxane A2 receptor antagonism in gel filtered human platelets.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 405.5, ALogP 4.41, HBA 4, HBD 3, PSA 110.4, QED 0.27
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CCc2c(-c3ccc(Cl)cc3)n(C(C)C)c3ccc(Cl)cc23)CC1
InChIKey: JHUWNMRWMBJVFR-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Concentration required for displacement of [125I]-labeled substance P from cloned hNK1 receptor expressed in CHO cells(*).
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 550.53, ALogP 7.49, HBA 4, HBD 0, PSA 37.71, QED 0.24
Compound (SMILES): CC(C)NC(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: WCNLMXWMUNFZFK-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist concentration required to inhibit specific binding of [125I]leuprorelin to human luteinizing releasing hormone receptor in cloned chinese hamster ovary (CHO) cells.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 679.79, ALogP 7.37, HBA 7, HBD 2, PSA 88.37, QED 0.16
Compound (SMILES): C/C(=C\c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCO2
InChIKey: DFQLRIXABZAEHT-WYMLVPIESA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Transcriptional activation in CV-1 cells expressing RAR-alpha receptor
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 322.4, ALogP 5.01, HBA 2, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CCc2c(-c3ccc(Cl)cc3)n(C)c3ccc(Cl)cc23)CC1
InChIKey: SOAJINBUWMBFRL-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Ability to displace [125I]-labeled substance P from human cloned Tachykinin receptor 1 in CHO cells.
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 522.48, ALogP 6.44, HBA 4, HBD 0, PSA 37.71, QED 0.29
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CCc2c(-c3ccccc3Br)[nH]c3ccc(C)cc23)CC1
InChIKey: YCKGYBKNGJMRLV-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Concentration required for displacement of [125I]-labeled substance P from cloned hNK1 receptor expressed in CHO cells(*).
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 532.48, ALogP 6.2, HBA 3, HBD 1, PSA 48.57, QED 0.32
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CCc2c(-c3ccc(C(F)(F)F)cc3)[nH]c3ccc(C)cc23)CC1
InChIKey: MHQFKUKAMZLTID-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Concentration required for displacement of [125I]-labeled substance P from cloned hNK1 receptor expressed in CHO cells(*).
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 521.58, ALogP 6.45, HBA 3, HBD 1, PSA 48.57, QED 0.32
Compound (SMILES): Cn1c(-c2ccc(C(F)(F)F)cn2)c(CCC(=O)N2CCC(O)(Cc3ccccc3)CC2)c2cc(Cl)ccc21
InChIKey: PEMJICDBBJDNIA-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Concentration required for displacement of [125I]-labeled substance P from cloned hNK1 receptor expressed in CHO cells(*).
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 556.03, ALogP 6.44, HBA 4, HBD 1, PSA 58.36, QED 0.3
Compound (SMILES): CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3cccc([N+](=O)[O-])c3)C3CCN(CCC4CCCCC4)CC3)cc21
InChIKey: GUVVPPSCTKKPQD-JLHYYAGUSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity towards the NPY Y2 receptor
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 544.7, ALogP 5.99, HBA 5, HBD 0, PSA 87, QED 0.23
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCN=C(N)N)C(N)=O)NC(=O)[C@H](CO)NC1=O
InChIKey: NMCYTBKVJRVGEB-UFLOQYJOSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Production of c-GMP in CHO cells expressing natriuretic peptide receptor (NPR-A) in response to compound
Measurement: EC50 = 8.28 nM (pChEMBL 8.079999923706055)
Descriptors: MW 1786.17
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCSC)NC(=O)[C@H](C)NC(=O)CNC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)CSSC[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@@H](CO)NC1=O
InChIKey: XVBDWCJXVBATEG-ZDLFFAIXSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Production of c-GMP in CHO cells expressing natriuretic peptide receptor (NPR-A) in response to compound
Measurement: EC50 = 30.11 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1744.09
Compound (SMILES): Cn1c(-c2cccnc2)c(CCC(=O)N2CCC(O)(Cc3ccccc3)CC2)c2cc(Cl)ccc21
InChIKey: FBKJGIFXXNABPC-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Concentration required for displacement of [125I]-labeled substance P from cloned hNK1 receptor expressed in CHO cells(*).
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 488.03, ALogP 5.42, HBA 4, HBD 1, PSA 58.36, QED 0.39
Compound (SMILES): Nc1nc2c(cnn2CCc2ccccc2)c2nc(-c3ccc(Cl)cc3)nn12
InChIKey: IRPSOMIAYKIXLG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]- DPCPX binding at human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 389.85, ALogP 3.62, HBA 7, HBD 1, PSA 86.92, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CCc2c(-c3ccc(Cl)cc3)n(CC3CC3)c3ccc(Cl)cc23)CC1
InChIKey: QHFKTCIVKDSYGB-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Concentration required for displacement of [125I]-labeled substance P from cloned hNK1 receptor expressed in CHO cells(*).
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 562.54, ALogP 7.32, HBA 4, HBD 0, PSA 37.71, QED 0.23
Compound (SMILES): CCCC1(CCc2ccccc2)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3ccc(C#N)cn3)c2)=C(O)O1
InChIKey: NBPXCYKNOJWAMV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was evaluated for in vitro inhibition of human immunodeficiency virus type 1 (HIV-1) Protease
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 559.69, ALogP 6.18, HBA 7, HBD 2, PSA 129.38, QED 0.29
Compound (SMILES): c1ccc(CC2NCCc3ccccc32)cc1
InChIKey: YRYCIFUZSUMAAY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: The compound has been evaluated for its binding affinity towards Dopamine receptor D2 by displacing the radioligand [3H]YM-09151-2 (0.5 nM) in rat striatal synaptosomes.
Measurement: Ki = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 223.32, ALogP 3.12, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): COc1ccc(CN(CCN(C)CCNc2ccc([N+](=O)[O-])c3nonc23)c2ccccn2)cc1
InChIKey: DMLAXLOYQGGDLU-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Histamine H1 receptor antagonistic activity in guinea pig ileum using fluorescence-labeled H1 as radioligand
Measurement: Kd = 4.677 nM (pChEMBL 8.329999923706055)
Descriptors: MW 477.53, ALogP 3.59, HBA 10, HBD 1, PSA 122.69, QED 0.24
Compound (SMILES): COc1ccc(CN(CCN(C)CCCCCCNC(=O)CCCCCNc2ccc([N+](=O)[O-])c3nonc23)c2ccccn2)cc1
InChIKey: CCLANJAQOUQKCP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Histamine H1 receptor antagonistic activity in guinea pig ileum using fluorescence-labeled H1 as radioligand
Measurement: Kd = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 646.79, ALogP 5.82, HBA 11, HBD 2, PSA 151.79, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCSC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]2CCCN2C(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)CSSC[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@@H](CO)NC1=O
InChIKey: AJZLAFOZVULHML-QZPPZGHVSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Production of c-GMP in CHO cells expressing natriuretic peptide receptor (NPR-A) in response to compound
Measurement: EC50 = 46.74 nM (pChEMBL 7.329999923706055)
Descriptors: MW 1869.26
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCSC)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)CSSC[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@@H](CO)NC1=O
InChIKey: KBDFEZFPDYKNTQ-NQKZJTEOSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Production of c-GMP in CHO cells expressing natriuretic peptide receptor (NPR-A) in response to compound
Measurement: EC50 = 4.94 nM (pChEMBL 8.3100004196167)
Descriptors: MW 1770.13
Compound (SMILES): CC1NCCc2ccsc21
InChIKey: NDKKMCDMZGOMPQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Inhibition of [3H]1-[1-(2-thienyl) piperidine ([3H]TCP) binding to PCP receptor
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 153.25, ALogP 1.95, HBA 2, HBD 1, PSA 12.03, QED 0.6
Compound (SMILES): C=CCN1C(C)Cc2ccccc2C1C
InChIKey: DAYJPDHSHGZODO-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of [3H]1-[1-(2-thienyl) piperidine ([3H]TCP) binding to phencyclidine receptor
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 201.31, ALogP 3.18, HBA 1, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): CC1Cc2ccccc2CN1C
InChIKey: OSHNQAZTSFMABP-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of [3H]1-[1-(2-thienyl) piperidine ([3H]TCP) binding to phencyclidine receptor
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 161.25, ALogP 2.06, HBA 1, HBD 0, PSA 3.24, QED 0.56
Compound (SMILES): CC1Cc2ccccc2CN1Cc1ccccc1
InChIKey: CSCFEDOGGKUFCG-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of [3H]1-[1-(2-thienyl) piperidine ([3H]TCP) binding to phencyclidine receptor
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 237.35, ALogP 3.63, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CN1CCc2ccccc2C1
InChIKey: KYXSVGVQGFPNRQ-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of [3H]1-[1-(2-thienyl) piperidine ([3H]TCP) binding to phencyclidine receptor
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 147.22, ALogP 1.67, HBA 1, HBD 0, PSA 3.24, QED 0.54
Compound (SMILES): COc1ccc(CN(CCN(C)CCCCCCNC(=O)c2ccc(-c3c4ccc5cc(O)ccc5c4oc4c3ccc3cc(=O)ccc34)c(C(=O)O)c2)c2ccccn2)cc1
InChIKey: KQLLARJZDCLFHS-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Histamine H1 receptor antagonistic activity in guinea pig ileum using fluorescence-labeled H1 as radioligand
Measurement: Kd = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 828.97, ALogP 9.66, HBA 9, HBD 3, PSA 145.44, QED 0.05
Compound (SMILES): COc1ccc(CN(CCN(C)CCCCCCNC(=O)c2ccc(-c3c4ccc(=N)cc-4oc4cc(N)ccc34)c(C(=O)O)c2)c2ccccn2)cc1
InChIKey: LVZOXUCPVVPLIK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Histamine H1 receptor antagonistic activity in guinea pig ileum using fluorescence-labeled H1 as radioligand
Measurement: Kd = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 726.88, ALogP 7.3, HBA 9, HBD 4, PSA 158.01, QED 0.04
Compound (SMILES): COc1ccc(CN(CCN(C)CCCCCCNC(=O)c2ccc(-c3c4ccc(=[N+](C)C)cc-4oc4cc(N(C)C)ccc34)c(C(=O)[O-])c2)c2ccccn2)cc1
InChIKey: JGQRXMOKSXAUDF-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Histamine H1 receptor antagonistic activity in guinea pig ileum using fluorescence-labeled H1 as radioligand
Measurement: Kd = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 782.99, ALogP 6, HBA 9, HBD 1, PSA 117.22, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCSC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)CSSC[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@@H](CO)NC1=O
InChIKey: SFLCUTQJMOWIPJ-GWMSTJMWSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Production of c-GMP in CHO cells expressing natriuretic peptide receptor (NPR-A) in response to compound
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1811.23
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)CSSC[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@@H](CO)NC1=O
InChIKey: ZDJBFUFWICQYTH-NSWFZEBLSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Production of c-GMP in CHO cells expressing natriuretic peptide receptor (NPR-A) in response to compound
Measurement: EC50 = 198.41 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1769.08
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: RNOHJNOPQBIUAQ-QCYKOXEBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 of guinea pig brain
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 769.86, ALogP -2.27, HBA 11, HBD 10, PSA 314.13, QED 0.06
Compound (SMILES): C=CCN1CCc2ccccc2C1C1CCCCC1
InChIKey: HIDXMUJJERVIFY-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of [3H]1-[1-(2-thienyl) piperidine ([3H]TCP) binding to phencyclidine receptor
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 255.41, ALogP 4.35, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): COc1ccc(CN(CCN(C)CCCCNC(=O)c2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)c2ccccn2)cc1
InChIKey: JFFGAZQGKHLJLH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Histamine H1 receptor antagonistic activity in guinea pig ileum using fluorescence-labeled H1 as radioligand
Measurement: Kd = 4.467 nM (pChEMBL 8.350000381469727)
Descriptors: MW 700.79, ALogP 6.52, HBA 9, HBD 3, PSA 145.44, QED 0.08
Compound (SMILES): CCOCCN1CCc2ccccc2C1c1ccccc1
InChIKey: JDXXDZMZEZAOSU-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Inhibition of [3H]1-[1-(2-thienyl) piperidine ([3H]TCP) binding to PCP receptor
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 281.4, ALogP 3.67, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): c1csc(C2NCCc3ccccc32)c1
InChIKey: FHDLSGWIMXIQQV-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Inhibition of [3H]1-[1-(2-thienyl) piperidine ([3H]TCP) binding to PCP receptor
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 215.32, ALogP 2.98, HBA 2, HBD 1, PSA 12.03, QED 0.77