lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cnc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)s1
InChIKey: DLHLOWZPQSHARU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-5-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 403.51, ALogP 4.89, HBA 7, HBD 0, PSA 65.2, QED 0.49
Compound (SMILES): Cn1nnnc1COc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIKey: KZSDRHSSHPIBAO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-5-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 388.44, ALogP 2.65, HBA 9, HBD 0, PSA 95.91, QED 0.53
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1ccc(Cl)cc1
InChIKey: WECKJONDRAUFDD-ZDUSSCGKSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Agonist activity at alpha1beta1gammadelta nAChR (unknown origin)
Measurement: Ki >= 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 264.76, ALogP 2.16, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): OCC1CCC(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)CC1
InChIKey: DXCKAYBKZBTPNN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 418.54, ALogP 4.72, HBA 6, HBD 1, PSA 72.54, QED 0.65
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5ccccn5)nn23)C2CCC4CC2)cc1
InChIKey: HRJQUDZTLASEPW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]Ro 15-1788 from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 383.45, ALogP 4.52, HBA 6, HBD 0, PSA 65.2, QED 0.52
Compound (SMILES): OCC1CCC(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)CC1
InChIKey: DXCKAYBKZBTPNN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 418.54, ALogP 4.72, HBA 6, HBD 1, PSA 72.54, QED 0.65
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5ccccn5)nn23)C2CCC4CC2)cc1
InChIKey: HRJQUDZTLASEPW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 383.45, ALogP 4.52, HBA 6, HBD 0, PSA 65.2, QED 0.52
Compound (SMILES): OCC1CCC(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)CC1
InChIKey: DXCKAYBKZBTPNN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 418.54, ALogP 4.72, HBA 6, HBD 1, PSA 72.54, QED 0.65
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5ccccn5)nn23)C2CCC4CC2)cc1
InChIKey: HRJQUDZTLASEPW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from human recombinant GABAA alpha-3-beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 383.45, ALogP 4.52, HBA 6, HBD 0, PSA 65.2, QED 0.52
Compound (SMILES): OCC1CCC(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)CC1
InChIKey: DXCKAYBKZBTPNN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-5-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 418.54, ALogP 4.72, HBA 6, HBD 1, PSA 72.54, QED 0.65
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5ccccn5)nn23)C2CCC4CC2)cc1
InChIKey: HRJQUDZTLASEPW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 383.45, ALogP 4.52, HBA 6, HBD 0, PSA 65.2, QED 0.52
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1ccc(Cl)cc1
InChIKey: WECKJONDRAUFDD-ZDUSSCGKSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Inhibition of alpha-1-beta-1-gamma-delta nAChR expressed in TE671cells by FLIPR assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 264.76, ALogP 2.16, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5ccccn5)nn23)C2CCC4CC2)cc1
InChIKey: HRJQUDZTLASEPW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-5-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 383.45, ALogP 4.52, HBA 6, HBD 0, PSA 65.2, QED 0.52
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1ccc(Cl)cc1
InChIKey: WECKJONDRAUFDD-ZDUSSCGKSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Agonist activity at alpha1beta1gammadelta nAChR (unknown origin)
Measurement: Ki >= 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 264.76, ALogP 2.16, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1ccc(Cl)cc1
InChIKey: WECKJONDRAUFDD-ZDUSSCGKSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Inhibition of alpha-1-beta-1-gamma-delta nAChR expressed in TE671cells by FLIPR assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 264.76, ALogP 2.16, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): Cc1cccc(C)c1OCC(O)CN1CCN(C(C(=O)NCc2ccccc2)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: VFYCGVBGJYLYRZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Predictive competitive inhibition of cytochrome P450 2D6 was determined in silico
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 555.64, ALogP 4.74, HBA 5, HBD 2, PSA 65.04, QED 0.38
Compound (SMILES): COc1ccc(OCC(O)CN2CCN(C(C(=O)NCc3ccccc3)c3ccc(C)cc3)CC2)cc1
InChIKey: KMHISVGFSBFXJA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Predictive competitive inhibition of cytochrome P450 2D6 was determined in silico
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 503.64, ALogP 3.42, HBA 6, HBD 2, PSA 74.27, QED 0.42
Compound (SMILES): CC(=O)N[C@H](C(=O)NO)[C@H]1CCN(c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1=O
InChIKey: CHRGPXOYOHYPAP-GGAORHGYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: In vitro inhibition of TNF-alpha converting enzyme.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 462.51, ALogP 2.49, HBA 6, HBD 3, PSA 120.86, QED 0.37
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)[C@](C)(CO)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: YQDDALASDIGIHO-KJMNMTOCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against rat mu-opioid receptor expressed in CHO cells by competitive inhibition of 1 nM [3H]DAMGO
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 599.69, ALogP -0.41, HBA 8, HBD 8, PSA 220.18, QED 0.13
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@H]([C@@H](C(=O)NO)N(C)C)C3=O)cc2)c2ccccc2n1
InChIKey: LKSPKYMQSGHZEA-GGAORHGYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: In vitro inhibition of TNF-alpha converting enzyme.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 448.52, ALogP 2.91, HBA 6, HBD 2, PSA 95, QED 0.43
Compound (SMILES): CN1C(=S)C(C)(C(=O)Nc2ccccc2)c2ccccc21
InChIKey: RIAZXZRDAZBVMK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine phosphorylation activity of the epidermal growth factor receptor (EGFR) tyrosine kinase from human A-431 carcinoma cell-shed membrane vesicles
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.39, ALogP 3.36, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)c3ccccn3)CC2)cc1
InChIKey: LFKNMWWWQLOXKE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for the rat cortical Histamine H3 receptor
Measurement: Ki = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 423.56, ALogP 4.07, HBA 5, HBD 0, PSA 62.74, QED 0.4
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)c3cnccn3)CC2)cc1
InChIKey: NAVVYTVXMQUKNO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for the rat cortical Histamine H3 receptor
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 424.55, ALogP 3.47, HBA 6, HBD 0, PSA 75.63, QED 0.41
Compound (SMILES): CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O
InChIKey: VHVPQPYKVGDNFY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DRUGMATRIX: CYP450, 3A4 enzyme inhibition (substrate: 7-Benzyloxy-4-(trifluoromethyl)-coumarin)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 705.65, ALogP 5.58, HBA 12, HBD 0, PSA 104.7, QED 0.17
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)c3cccnc3)CC2)cc1
InChIKey: FAZLRTUIRXGMGN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for the rat cortical Histamine H3 receptor
Measurement: Ki = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 423.56, ALogP 4.07, HBA 5, HBD 0, PSA 62.74, QED 0.4
Compound (SMILES): COCc1cccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2CCSCCCC(=O)OC)c1
InChIKey: FBQUXLIJKPWCAO-AZIFJQEOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Agonist activity at mouse EP4 receptor expressed in CHO cells assessed as cAMP production
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 450.6, ALogP 2.94, HBA 7, HBD 2, PSA 93.06, QED 0.27
Compound (SMILES): COCc1cccc(C[C@H](O)/C=C/[C@@H]2[C@@H](CCSCCCC(=O)O)[C@H](F)C[C@H]2O)c1
InChIKey: IZHJCSHFOPUFEW-WJLXUBJISA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Affinity for mouse Prostanoid EP1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 440.58, ALogP 3.62, HBA 5, HBD 3, PSA 86.99, QED 0.32
Compound (SMILES): C[C@]1(CCl)[C@H](C(=O)O)N2C(=O)[C@H](Cl)[C@H]2S1(=O)=O
InChIKey: KRFMHFYIOFASQM-QXCXTELSSA-N
Target: Beta-lactamase 1 (SINGLE PROTEIN), Bacillus cereus
UniProt: P00809
Assay: Tested for the ability to inhibit Beta-lactamase of Bacillus cereus (class A enzyme) with 10 minutes pre-incubation
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 302.13, ALogP -0.36, HBA 4, HBD 1, PSA 91.75, QED 0.56
Compound (SMILES): O=C1CN(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(c2ccccc2)c2ccccc2N1
InChIKey: XUYBQECRTQVEHH-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for affinity against NK-1(Neurokinin-1) receptor expressed as pKi
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 507.43, ALogP 5.98, HBA 2, HBD 2, PSA 61.44, QED 0.43
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)NC(C)C)CC2)cc1
InChIKey: FWXQEINBRJTOSP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for the rat cortical Histamine H3 receptor
Measurement: Ki = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 403.57, ALogP 3.95, HBA 4, HBD 1, PSA 61.88, QED 0.45
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)OCC(C)C)CC2)cc1
InChIKey: HMRCFAPWUJGFPW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for the rat cortical Histamine H3 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 418.58, ALogP 4.63, HBA 5, HBD 0, PSA 59.08, QED 0.37
Compound (SMILES): O=C(O)CCC/C=C1\C[C@H]2C[C@@H](O)[C@H](/C=N/NC(=O)Nc3cccc(Cl)c3)[C@H]2C1
InChIKey: VKDXWBLPYDZMKJ-DRKGWWLMSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Ability to inhibit blood platelet aggregation of human platelet-rich plasma induced by TP-receptor agonist U 46619
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 419.91, ALogP 4.04, HBA 4, HBD 4, PSA 111.02, QED 0.23
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)OC(C)C)CC2)cc1
InChIKey: LVCDOFXANXULSM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for the rat cortical Histamine H3 receptor
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 404.55, ALogP 4.38, HBA 5, HBD 0, PSA 59.08, QED 0.4
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1C(F)=C(CO)[C@@H](O)[C@H]1O
InChIKey: RWUXFWACUXDNKY-HLTSFMKQSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of recombinant human placental AdoHcy hydrolase expressed in Escherichia coli BL21 using AdoHcy as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins by DTNB coupled assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 281.25, ALogP -1.1, HBA 8, HBD 4, PSA 130.31, QED 0.55
Compound (SMILES): COc1ccc(CNC(=O)C(c2ccc(C)cc2)N2CCN(CC(O)COc3c(C)cccc3C)CC2)cc1
InChIKey: QEJAZMZAGVBHNZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Predictive competitive inhibition of cytochrome P450 2D6 was determined in silico
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 531.7, ALogP 4.04, HBA 6, HBD 2, PSA 74.27, QED 0.39
Compound (SMILES): COC(=O)C1C(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC2CCC1N2C
InChIKey: KHZYUUJRRGZBGU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Bos taurus
UniProt: P27922
Assay: Competitive inhibition against [3H]cocaine binding to cocaine receptor in bovine striatal tissue
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 349.34, ALogP 2.24, HBA 7, HBD 0, PSA 115.82, QED 0.46
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(C(C)=O)cc2)CC1
InChIKey: ZYPSPPAGXNKFQM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for the rat cortical Histamine H3 receptor
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 334.42, ALogP 2.43, HBA 5, HBD 0, PSA 59.08, QED 0.57
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCSCCCC(=O)O
InChIKey: IXCUJFRBJKGYEX-KIQRJQQFSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Affinity for mouse Prostanoid EP1 receptor expressed in CHO cells
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 372.53, ALogP 3.04, HBA 5, HBD 3, PSA 94.83, QED 0.34
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCSCC(=O)O
InChIKey: HZBQZRYBXKBYMJ-OMNKJVMTSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Affinity for mouse Prostanoid EP1 receptor expressed in CHO cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 372.53, ALogP 3.04, HBA 5, HBD 3, PSA 94.83, QED 0.34
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)CC2)cc1
InChIKey: YTEDUXKJYQFEKR-SANMLTNESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards Histamine H3 receptor of rat cortical membranes.
Measurement: Ki = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 517.71, ALogP 4.91, HBA 6, HBD 1, PSA 88.18, QED 0.3
Compound (SMILES): CN1C(=S)C(C(=O)Nc2ccccc2)c2cccnc21
InChIKey: XSWFYMGWWIUBBO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine phosphorylation activity of the epidermal growth factor receptor (EGFR) tyrosine kinase from human A-431 carcinoma cell-shed membrane vesicles
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.36, ALogP 2.58, HBA 3, HBD 1, PSA 45.23, QED 0.86
Compound (SMILES): COc1cc2c(C(=O)[C@@H]3CSC(c4cccnc4)N3)cn(C(=O)N(C)C)c2cc1OC
InChIKey: LDEOMUXXMIHGCM-BJQOMGFOSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonist activity against platelet activating factor (PAF) receptor in rabbit platelet membranes using [3H]C18-PAF as radioligand
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 440.53, ALogP 3.17, HBA 8, HBD 1, PSA 85.69, QED 0.61
Compound (SMILES): CN(C)C(=O)n1cc(C(=O)[C@@H]2CSC(c3cccnc3)N2)c2ccc(Br)cc21
InChIKey: XQOHOAPORHVHSQ-UCFFOFKASA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonist activity against platelet activating factor (PAF) receptor in rabbit platelet membranes using [3H]C18-PAF as radioligand
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 459.37, ALogP 3.92, HBA 6, HBD 1, PSA 67.23, QED 0.6
Compound (SMILES): CC(C)(C)NC(=O)n1cc(C(=O)[C@@H]2CSC(c3cccnc3)N2)c2ccccc21
InChIKey: VSYRBXOPZYZLRP-DIMJTDRSSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonist activity against platelet activating factor (PAF) receptor in rabbit platelet membranes using [3H]C18-PAF as radioligand
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 408.53, ALogP 3.98, HBA 6, HBD 2, PSA 76.02, QED 0.64
Compound (SMILES): O=C(c1cn(C(=O)c2ccc(Cl)cc2)c2ccccc12)[C@@H]1CSC(c2cccnc2)N1
InChIKey: SWJNPQAXPDRSOX-AJZOCDQUSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonist activity against platelet activating factor (PAF) receptor in rabbit platelet membranes using [3H]C18-PAF as radioligand
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 447.95, ALogP 4.96, HBA 6, HBD 1, PSA 63.99, QED 0.45
Compound (SMILES): Cc1ccc2c(C(=O)Nc3ccccc3)c(SSc3c(C(=O)Nc4ccccc4)c4ccc(C)cc4n3C)n(C)c2c1
InChIKey: RIWLLXKPZKILLE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine phosphorylation activity of the epidermal growth factor receptor (EGFR) tyrosine kinase from human A-431 carcinoma cell-shed membrane vesicles
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 590.77, ALogP 8.59, HBA 6, HBD 2, PSA 68.06, QED 0.18
Compound (SMILES): Cn1c(SSc2c(C(=O)Nc3ccccc3)c3ccc(Cl)cc3n2C)c(C(=O)Nc2ccccc2)c2ccc(Cl)cc21
InChIKey: MDHSVFAJRLCBEE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine phosphorylation activity of the epidermal growth factor receptor (EGFR) tyrosine kinase from human A-431 carcinoma cell-shed membrane vesicles
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 631.61, ALogP 9.28, HBA 6, HBD 2, PSA 68.06, QED 0.17
Compound (SMILES): Cn1c(SSc2c(C(=O)Nc3ccccc3)c3cc([N+](=O)[O-])ccc3n2C)c(C(=O)Nc2ccccc2)c2cc([N+](=O)[O-])ccc21
InChIKey: MGEHDKGYSLPVOE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine phosphorylation activity of the epidermal growth factor receptor (EGFR) tyrosine kinase from human A-431 carcinoma cell-shed membrane vesicles
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 652.71, ALogP 7.79, HBA 10, HBD 2, PSA 154.34, QED 0.09
Compound (SMILES): CC1c2ccccc2N(C)C(=O)CN1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: JPZJGETVYAMUNI-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for affinity against NK-1(Neurokinin-1) receptor expressed as pKi
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 473.42, ALogP 5.32, HBA 2, HBD 0, PSA 43.86, QED 0.55
Compound (SMILES): CC1c2ccccc2NC(=O)CN1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: IFJMTNVCZPSLCI-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for affinity against NK-1(Neurokinin-1) receptor expressed as pKi
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 459.39, ALogP 5.29, HBA 2, HBD 1, PSA 52.65, QED 0.62
Compound (SMILES): COC(=O)CCn1cc(C(=O)[C@@H]2CSC(c3cccnc3)N2)c2ccccc21
InChIKey: OSAORANEDDGJPR-PBVYKCSPSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonist activity against platelet activating factor (PAF) receptor in rabbit platelet membranes using [3H]C18-PAF as radioligand
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 395.48, ALogP 3.19, HBA 7, HBD 1, PSA 73.22, QED 0.51
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)OCCCC)CC2)cc1
InChIKey: OSENGOVQGXZHHZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for the rat cortical Histamine H3 receptor
Measurement: Ki = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 418.58, ALogP 4.77, HBA 5, HBD 0, PSA 59.08, QED 0.34
Compound (SMILES): CCOC(=O)Cn1cc(C(=O)[C@@H]2CSC(c3cccnc3)N2)c2ccccc21
InChIKey: CGNSCCFDOWYWKT-PBVYKCSPSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonist activity against platelet activating factor (PAF) receptor in rabbit platelet membranes using [3H]C18-PAF as radioligand
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 395.48, ALogP 3.19, HBA 7, HBD 1, PSA 73.22, QED 0.51
Compound (SMILES): CCC#C[C@]1(C(F)(F)F)NC(=O)Nc2ccc(F)c(F)c21
InChIKey: WIMGYVJTHCCHKJ-LBPRGKRZSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 304.22, ALogP 3.27, HBA 1, HBD 2, PSA 41.13, QED 0.56
Compound (SMILES): COC(=O)C1C(c2ccc(N)cc2)CC2CCC1N2C
InChIKey: NFYQZRCMOMKICY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Bos taurus
UniProt: P27922
Assay: Competitive inhibition against [3H]cocaine binding to cocaine receptor in bovine striatal tissue
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 274.36, ALogP 2.01, HBA 4, HBD 1, PSA 55.56, QED 0.66
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(Cc3nccs3)CC2)cc1
InChIKey: RURVOBDSGULLAW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for the rat cortical Histamine H3 receptor
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 415.6, ALogP 4.49, HBA 6, HBD 0, PSA 45.67, QED 0.38
Compound (SMILES): CC(C)(C)C(=O)n1cc(C(=O)[C@@H]2CSC(c3cccnc3)N2)c2ccccc21
InChIKey: SKFFSSPNEHZZSL-DIMJTDRSSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonist activity against platelet activating factor (PAF) receptor in rabbit platelet membranes using [3H]C18-PAF as radioligand
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 393.51, ALogP 4.31, HBA 6, HBD 1, PSA 63.99, QED 0.67
Compound (SMILES): COCc1cccc(C[C@H](O)/C=C/[C@@H]2[C@@H](C/C=C/CCCC(=O)O)[C@H](F)C[C@H]2O)c1
InChIKey: IGRHMJRVBYYCFZ-NGTZFMKBSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Affinity for mouse Prostanoid EP1 receptor expressed in CHO cells
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 420.52, ALogP 3.83, HBA 4, HBD 3, PSA 86.99, QED 0.35
Compound (SMILES): COCc1cccc(C[C@H](O)/C=C/[C@@H]2[C@@H](C/C=C/CCCC(=O)O)[C@H](Cl)C[C@H]2O)c1
InChIKey: XJDMSHQBMRWTHV-NGTZFMKBSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Affinity for mouse Prostanoid EP1 receptor expressed in CHO cells
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 436.98, ALogP 4.1, HBA 4, HBD 3, PSA 86.99, QED 0.26
Compound (SMILES): CC(=O)Oc1ccc2c(c1)c(C(=O)Nc1ccccc1)c(SSc1c(C(=O)Nc3ccccc3)c3cc(OC(C)=O)ccc3n1C)n2C
InChIKey: DQTFQGFYHRMPLB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine phosphorylation activity of the epidermal growth factor receptor (EGFR) tyrosine kinase from human A-431 carcinoma cell-shed membrane vesicles
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 678.79, ALogP 7.82, HBA 10, HBD 2, PSA 120.66, QED 0.09
Compound (SMILES): COCCOc1ccc2c(C(=O)[C@@H]3CSC(c4cccnc4)N3)cn(C(=O)N(C)C)c2c1
InChIKey: UCRIDOFBRIHGSQ-YDNXMHBPSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonist activity against platelet activating factor (PAF) receptor in rabbit platelet membranes using [3H]C18-PAF as radioligand
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 454.55, ALogP 3.18, HBA 8, HBD 1, PSA 85.69, QED 0.43
Compound (SMILES): CN(C)C(=O)n1cc(C(=O)[C@@H]2CSC(c3cccnc3)N2)c2ccc(-c3cccnc3)cc21
InChIKey: GSUNTIMAZVIJEX-XEGCMXMBSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonist activity against platelet activating factor (PAF) receptor in rabbit platelet membranes using [3H]C18-PAF as radioligand
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 457.56, ALogP 4.21, HBA 7, HBD 1, PSA 80.12, QED 0.46
Compound (SMILES): CN(C)C(=O)n1cc(C(=O)[C@@H]2CSC(c3cccnc3)N2)c2ccc(C#Cc3ccccc3)cc21
InChIKey: HDERRMKWVAVCGY-BXXZMZEQSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonist activity against platelet activating factor (PAF) receptor in rabbit platelet membranes using [3H]C18-PAF as radioligand
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 480.59, ALogP 4.55, HBA 6, HBD 1, PSA 67.23, QED 0.34
Compound (SMILES): Cc1ccc2c(c1)c(C(=O)[C@@H]1CSC(c3cccnc3)N1)c(C)n2C(=O)N(C)C.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: WFTYMUNJEUHHSE-BTXBZZIISA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonist activity against platelet activating factor (PAF) receptor in rabbit platelet membranes using [3H]C18-PAF as radioligand
Measurement: Ki = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 408.53, ALogP 3.77, HBA 6, HBD 1, PSA 67.23, QED 0.67
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)CC2)cc1
InChIKey: YTEDUXKJYQFEKR-AREMUKBSSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards Histamine H3 receptor of rat cortical membranes.
Measurement: Ki = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 517.71, ALogP 4.91, HBA 6, HBD 1, PSA 88.18, QED 0.3
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)[C@@H](CO)NC(=O)OC(C)(C)C)CC2)cc1
InChIKey: UFCWZCWTDINVOS-HSZRJFAPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards Histamine H3 receptor of rat cortical membranes.
Measurement: Ki = 2.399 nM (pChEMBL 8.619999885559082)
Descriptors: MW 505.66, ALogP 3.25, HBA 7, HBD 2, PSA 108.41, QED 0.31
Compound (SMILES): COc1cc2c(N3CCN(C)CC3)nc3ccccc3c2c2ccccc12
InChIKey: LDPNVJBXUQDGFQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity to 5-hydroxytryptamine 2A receptor from rat cortex assayed using [3H]ketanserin as radioligand.
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 357.46, ALogP 4.3, HBA 4, HBD 0, PSA 28.6, QED 0.5
Compound (SMILES): O=C(O)C(F)(F)F.O=C(c1c[nH]c2c(OCc3ccccc3)cccc12)[C@@H]1CSC(c2cccnc2)N1
InChIKey: OICQTBYLLXWDBN-BAHZNLOQSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonist activity against platelet activating factor (PAF) receptor in rabbit platelet membranes using [3H]C18-PAF as radioligand
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 415.52, ALogP 4.73, HBA 5, HBD 2, PSA 67.01, QED 0.45
Compound (SMILES): COc1cc2c(N3CCNCC3)nc3ccccc3c2c2ccccc12
InChIKey: RYOMVLBXPZVFIK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity to 5-hydroxytryptamine 2A receptor from rat cortex assayed using [3H]ketanserin as radioligand.
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 343.43, ALogP 3.96, HBA 4, HBD 1, PSA 37.39, QED 0.56
Compound (SMILES): COCc1cccc(C[C@H](O)/C=C/[C@@H]2[C@@H](CCCCCCC(=O)O)[C@H](Cl)C[C@H]2O)c1
InChIKey: MUXRJLRPFWRNBH-BFFDIYQRSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Affinity for mouse Prostanoid EP1 receptor expressed in CHO cells
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 438.99, ALogP 4.32, HBA 4, HBD 3, PSA 86.99, QED 0.24
Compound (SMILES): Cc1ccc2c(C(=O)[C@@H]3CSC(c4cccnc4)N3)cn(C(=O)OC(C)(C)C)c2c1
InChIKey: NRYCOWHRWRKCJF-YMXDCFFPSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonist activity against platelet activating factor (PAF) receptor in rabbit platelet membranes using [3H]C18-PAF as radioligand
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 423.54, ALogP 4.71, HBA 7, HBD 1, PSA 73.22, QED 0.62
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@](C)(CO)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: YQDDALASDIGIHO-NULUGNBJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against rat mu-opioid receptor expressed in CHO cells by competitive inhibition of 1 nM [3H]DAMGO
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 599.69, ALogP -0.41, HBA 8, HBD 8, PSA 220.18, QED 0.13
Compound (SMILES): CC(C)(C)OC(=O)n1cc(C(=O)[C@@H]2CSC(c3cccnc3)N2)c2ccc(OCc3ccccc3)cc21
InChIKey: XWPYFNWZRGLLGI-BXXZMZEQSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonist activity against platelet activating factor (PAF) receptor in rabbit platelet membranes using [3H]C18-PAF as radioligand
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 515.64, ALogP 5.99, HBA 8, HBD 1, PSA 82.45, QED 0.32
Compound (SMILES): CN(C)C(=O)n1cc(C(=O)[C@@H]2CSC(c3cccnc3)N2)c2ccc(C(=O)c3ccccc3)cc21
InChIKey: HEFLLZIDBMPCHI-CHQVSRGASA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonist activity against platelet activating factor (PAF) receptor in rabbit platelet membranes using [3H]C18-PAF as radioligand
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 484.58, ALogP 4.38, HBA 7, HBD 1, PSA 84.3, QED 0.42
Compound (SMILES): O=C(c1cn(Cc2ccccc2)c2ccccc12)[C@@H]1CSC(c2cccnc2)N1
InChIKey: QZIFLPRNTIAPQY-XEGCMXMBSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonist activity against platelet activating factor (PAF) receptor in rabbit platelet membranes using [3H]C18-PAF as radioligand
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 399.52, ALogP 4.67, HBA 5, HBD 1, PSA 46.92, QED 0.5
Compound (SMILES): CN(C)C(=O)n1cc(C(=O)[C@@H]2CSC(c3cccnc3)N2)c2ccc(F)cc21
InChIKey: SZVLRTNGEYQGMF-UCFFOFKASA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonist activity against platelet activating factor (PAF) receptor in rabbit platelet membranes using [3H]C18-PAF as radioligand
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 398.46, ALogP 3.29, HBA 6, HBD 1, PSA 67.23, QED 0.69
Compound (SMILES): O=C(Nc1ccc(F)cc1F)C1C(=O)N2CCCc3cc(F)cc1c32
InChIKey: PQRUVZRWFPLLJR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase pathway in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 346.31, ALogP 3.12, HBA 2, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): Cc1c(C(=O)[C@@H]2CSC(c3cccnc3)N2)c2ccccc2n1C(=O)OC(C)(C)C.O=C(O)C(=O)O
InChIKey: INUHTSWUQALTLB-JJTBHEEUSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonist activity against platelet activating factor (PAF) receptor in rabbit platelet membranes using [3H]C18-PAF as radioligand
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 423.54, ALogP 4.71, HBA 7, HBD 1, PSA 73.22, QED 0.62
Compound (SMILES): Cc1ccc2c(c1)c(C(=O)Nc1ccccc1)c(SSc1c(C(=O)Nc3ccccc3)c3cc(C)ccc3n1C)n2C
InChIKey: TUPADNGSOVYYFT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine phosphorylation activity of the epidermal growth factor receptor (EGFR) tyrosine kinase from human A-431 carcinoma cell-shed membrane vesicles
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 590.77, ALogP 8.59, HBA 6, HBD 2, PSA 68.06, QED 0.18
Compound (SMILES): Cn1c(SSc2c(C(=O)Nc3ccccc3)c3cc(Cl)ccc3n2C)c(C(=O)Nc2ccccc2)c2cc(Cl)ccc21
InChIKey: QQYQXWACNBHSDE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine phosphorylation activity of the epidermal growth factor receptor (EGFR) tyrosine kinase from human A-431 carcinoma cell-shed membrane vesicles
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 631.61, ALogP 9.28, HBA 6, HBD 2, PSA 68.06, QED 0.17
Compound (SMILES): c1ccc(CCN2CCC3(CCCc4ccccc43)CC2)cc1
InChIKey: WJAIIPYAGQTWCG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)pentazocine from sigma-1 receptor in guinea pig brain membranes after 180 mins by scintillation counting method
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 305.46, ALogP 4.6, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CN(C)CCSc1nc2ccccc2c2c1ccc1ccccc12
InChIKey: NKWCWHRGRRDWFK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity to 5-hydroxytryptamine 2A receptor from rat cortex assayed using [3H]ketanserin as radioligand.
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 332.47, ALogP 5.19, HBA 3, HBD 0, PSA 16.13, QED 0.38
Compound (SMILES): O=C(c1c[nH]c2cc(OCc3ccccc3)ccc12)[C@@H]1CSC(c2cccnc2)N1
InChIKey: PQKFTEXJAARLFZ-OWJIYDKWSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonist activity against platelet activating factor (PAF) receptor in rabbit platelet membranes using [3H]C18-PAF as radioligand
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 415.52, ALogP 4.73, HBA 5, HBD 2, PSA 67.01, QED 0.45
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)[C@@H](Cc3ccncc3)NC(=O)OC(C)(C)C)CC2)cc1
InChIKey: VTWBFMFJUOTCOL-MUUNZHRXSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards Histamine H3 receptor of rat cortical membranes.
Measurement: Ki = 23.44 nM (pChEMBL 7.630000114440918)
Descriptors: MW 566.74, ALogP 4.89, HBA 7, HBD 1, PSA 101.07, QED 0.26
Compound (SMILES): CN(C)C(=O)n1cc(C(=O)[C@@H]2CSC(c3cccnc3)N2)c2ccc(-c3ccc(F)cc3)cc21
InChIKey: QSDTUZPBWKSIKQ-XADRRFQNSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonist activity against platelet activating factor (PAF) receptor in rabbit platelet membranes using [3H]C18-PAF as radioligand
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 474.56, ALogP 4.96, HBA 6, HBD 1, PSA 67.23, QED 0.42
Compound (SMILES): O=C(c1c[nH]c2cc(OCc3ccc(F)cc3)ccc12)[C@@H]1CSC(c2cccnc2)N1
InChIKey: DQNZOASLTKPJHJ-OWJIYDKWSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonist activity against platelet activating factor (PAF) receptor in rabbit platelet membranes using [3H]C18-PAF as radioligand
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 433.51, ALogP 4.87, HBA 5, HBD 2, PSA 67.01, QED 0.42
Compound (SMILES): Cc1cc(NC(=O)C2C(=O)N3CCCc4cc(F)cc2c43)sn1
InChIKey: ULVBGYJRFMXDRV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase pathway in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 331.37, ALogP 2.61, HBA 4, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): COc1ccc(CNC(=O)C(c2ccc(F)cc2)N2CCN(CC(O)COc3ccc(OC)cc3)CC2)cc1
InChIKey: WRQKIBZLCJGIMW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Predictive competitive inhibition of cytochrome P450 2D6 was determined in silico
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 537.63, ALogP 3.26, HBA 7, HBD 2, PSA 83.5, QED 0.37
Compound (SMILES): COc1ccc(CNC(=O)C(c2ccc(F)cc2)N2CCN(CC(O)COc3c(C)cccc3C)CC2)cc1
InChIKey: HMLQTQMYJXPNPS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Predictive competitive inhibition of cytochrome P450 2D6 was determined in silico
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 535.66, ALogP 3.87, HBA 6, HBD 2, PSA 74.27, QED 0.39
Compound (SMILES): Cc1cccc(C)c1OCC(O)CN1CCN(C(C(=O)NCc2ccccc2)c2ccc(F)cc2)CC1
InChIKey: LZLFVPXCZHSLNT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Predictive competitive inhibition of cytochrome P450 2D6 was determined in silico
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 505.63, ALogP 3.86, HBA 5, HBD 2, PSA 65.04, QED 0.44
Compound (SMILES): CCCC[C@H](C)C[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1SCCCCCC(=O)O
InChIKey: PLVZHSOTHXAZMF-OLKWKJITSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Evaluated for its competitive binding affinity towards mouse Prostanoid EP1 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 400.58, ALogP 3.82, HBA 5, HBD 3, PSA 94.83, QED 0.3
Compound (SMILES): CN1CCN(c2nc3ccccc3c3c2CCC3)CC1
InChIKey: CEBVPYLGYUSDAP-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 267.38, ALogP 2.48, HBA 3, HBD 0, PSA 19.37, QED 0.79
Compound (SMILES): CN(C)CCSc1nc2ccccc2c2c1CCc1ccccc1-2
InChIKey: PKMYDYFGJCUOBK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity to 5-hydroxytryptamine 2A receptor from rat cortex assayed using [3H]ketanserin as radioligand.
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 334.49, ALogP 4.65, HBA 3, HBD 0, PSA 16.13, QED 0.65
Compound (SMILES): CCN1CCN(c2nc3ccccc3c3c2CCc2ccccc2-3)CC1
InChIKey: FOKZGYOWEMIREU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity to 5-hydroxytryptamine 2A receptor from rat cortex assayed using [3H]ketanserin as radioligand.
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 343.47, ALogP 4.14, HBA 3, HBD 0, PSA 19.37, QED 0.7
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)C(C)(C)O)CC2)cc1
InChIKey: YDZORJBZHVTZSS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for the rat cortical Histamine H3 receptor
Measurement: Ki = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 404.55, ALogP 3.13, HBA 5, HBD 1, PSA 70.08, QED 0.45
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)CSCC)CC2)cc1
InChIKey: QMUNKLLETTWTBJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for the rat cortical Histamine H3 receptor
Measurement: Ki = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 420.62, ALogP 4.12, HBA 5, HBD 0, PSA 49.85, QED 0.35
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)Cc3ccccc3)CC2)cc1
InChIKey: JXOCVUPTHGIJET-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for the rat cortical Histamine H3 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 436.6, ALogP 4.61, HBA 4, HBD 0, PSA 49.85, QED 0.36
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)C3CCC3)CC2)cc1
InChIKey: HZCFDQSTHWNXEC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for the rat cortical Histamine H3 receptor
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 400.56, ALogP 4.16, HBA 4, HBD 0, PSA 49.85, QED 0.41
Compound (SMILES): COc1ccc(OCF)c(CN(C(C)=O)c2cc(F)ccc2Oc2ccccc2)c1
InChIKey: HNCYVWMTXRPXGY-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: In vitro inhibition of [11C]2 binding to Peripheral benzodiazepine receptor (PBR) in rat brain
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 413.42, ALogP 5.49, HBA 4, HBD 0, PSA 48, QED 0.49
Compound (SMILES): COc1ccc(OC)c(CN(C(C)=O)c2cc(F)ccc2Oc2ccccc2)c1
InChIKey: DCRZYADKQRHHSF-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from rat PBR receptor
Measurement: Ki = 0.0726 nM (pChEMBL 10.140000343322754)
Descriptors: MW 395.43, ALogP 5.19, HBA 4, HBD 0, PSA 48, QED 0.55
Compound (SMILES): O=C(O)c1cc(CP(=O)(O)O)c2ccc(Cl)cc2n1
InChIKey: LOLZBUJXKYSKPT-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity at glycine co-agonist site of rat NMDA receptor
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 301.62, ALogP 2.26, HBA 3, HBD 3, PSA 107.72, QED 0.75
Compound (SMILES): COc1ccc2c(C(=O)[C@@H]3CSC(c4cccnc4)N3)cn(C(=O)OC(C)(C)C)c2c1.O=C(O)C(=O)O
InChIKey: RNGOBUKWEISHQZ-YKIRIDQTSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonist activity against platelet activating factor (PAF) receptor in rabbit platelet membranes using [3H]C18-PAF as radioligand
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 439.54, ALogP 4.41, HBA 8, HBD 1, PSA 82.45, QED 0.6
Compound (SMILES): CCN1CCN(c2nc3ccccc3c3c2ccc2ccccc23)CC1
InChIKey: QQLQEBGSTABMQS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity to 5-hydroxytryptamine 2A receptor from rat cortex assayed using [3H]ketanserin as radioligand.
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 341.46, ALogP 4.68, HBA 3, HBD 0, PSA 19.37, QED 0.49
Compound (SMILES): Cn1c(N2CCNCC2)nc2ccccc21
InChIKey: XBTIVKKHGCXLGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro by displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor on rat cortical membrane
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 216.29, ALogP 0.98, HBA 4, HBD 1, PSA 33.09, QED 0.77
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)CC2)cc1
InChIKey: UNKGZIGUDPASTI-SANMLTNESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards Histamine H3 receptor of rat cortical membranes.
Measurement: Ki = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 531.74, ALogP 5.3, HBA 6, HBD 1, PSA 88.18, QED 0.26
Compound (SMILES): COc1ccccc1CNCCCCCCNCCCCCCNCCCCCCNCc1ccccc1OC
InChIKey: BNMMMFMJYKFYRQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (AChE) of human erythrocytes
Measurement: IC50 = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 554.86, ALogP 6.44, HBA 6, HBD 4, PSA 66.58, QED 0.1
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)CC2)cc1
InChIKey: UNKGZIGUDPASTI-AREMUKBSSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards Histamine H3 receptor of rat cortical membranes.
Measurement: Ki = 14.45 nM (pChEMBL 7.840000152587891)
Descriptors: MW 531.74, ALogP 5.3, HBA 6, HBD 1, PSA 88.18, QED 0.26
Compound (SMILES): c1ccc2c(c1)OCCc1c(N3CCNCC3)nc3ccccc3c1-2
InChIKey: SGIYBWPOFTVQDS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity to 5-hydroxytryptamine 2A receptor from rat cortex assayed using [3H]ketanserin as radioligand.
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 331.42, ALogP 3.25, HBA 4, HBD 1, PSA 37.39, QED 0.74
Compound (SMILES): CCc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CCN(C)CCc3ccccn3)c2=O)c1
InChIKey: LMWQYILSIDBZRE-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity was determined towards human gonadotropin-releasing hormone receptor
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 518.61, ALogP 4.44, HBA 6, HBD 0, PSA 60.13, QED 0.31
Compound (SMILES): Cc1c(-c2cccc(OC(F)(F)F)c2)c(=O)n(CCN(C)CCc2ccccn2)c(=O)n1Cc1c(F)cccc1F
InChIKey: KVDOLFFHTRDYLM-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity was determined towards human gonadotropin-releasing hormone receptor
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 574.55, ALogP 4.78, HBA 7, HBD 0, PSA 69.36, QED 0.26
Compound (SMILES): Cc1cc(-n2cccc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIKey: UADMBZFZZOBWBB-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human Platelet assessed as reduction in 22Na+ uptake
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 320.37, ALogP 0.6, HBA 4, HBD 2, PSA 120.54, QED 0.63
Compound (SMILES): O=P(O)(O)Cc1cc(O)nc2cc(Cl)c(Cl)cc12
InChIKey: VVYWQOQAUPXDSO-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity at glycine co-agonist site of rat NMDA receptor
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 308.06, ALogP 2.92, HBA 3, HBD 3, PSA 90.65, QED 0.74