lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCNC1Cc2cccc3nc(O)n(c23)C1
InChIKey: NRLIHXRPOFGROM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Compound was evaluated for its ability to displace [3H]DPAT from 5-HT1A receptor in homogenates of bovine hippocampus
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 245.33, ALogP 2.06, HBA 4, HBD 2, PSA 50.08, QED 0.81
Compound (SMILES): c1ccc2c(c1)[nH]c1cnccc12
InChIKey: AIFRHYZBTHREPW-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibitory activity against IkappaB kinase(IKK) isolated from HeLa cells activated with recombinant MEEK1 in an ELISA phosphorylation assay.
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 168.2, ALogP 2.72, HBA 1, HBD 1, PSA 28.68, QED 0.55
Compound (SMILES): CCCN(CCC)C1Cc2cccc3c2N(C1)C(=O)CN3
InChIKey: AGDDFINMHZZBNF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to displace [3H]-DPAT from 5-hydroxytryptamine 1A receptor in homogenates of bovine hippocampus.
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 287.41, ALogP 2.49, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): CC(=O)c1ccccn1
InChIKey: AJKVQEKCUACUMD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 121.14, ALogP 1.28, HBA 2, HBD 0, PSA 29.96, QED 0.52
Compound (SMILES): CCCN(CCC)C1Cc2cccc3c2N(C1)C(=O)C3=O
InChIKey: SWGUTEFASJTIMS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to displace [3H]-DPAT from 5-hydroxytryptamine 1A receptor in homogenates of bovine hippocampus.
Measurement: Ki = 687 nM (pChEMBL 6.159999847412109)
Descriptors: MW 286.38, ALogP 2.26, HBA 3, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): Fc1ccc(C(OC2CC3CCC(C2)N3Cc2ccccc2)c2ccc(F)cc2)cc1
InChIKey: YDSZXMRCXLHXST-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at human dopamine receptor D2
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 419.51, ALogP 6.27, HBA 2, HBD 0, PSA 12.47, QED 0.47
Compound (SMILES): CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12
InChIKey: CNBGNNVCVSKAQZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 309.41, ALogP 3.42, HBA 4, HBD 0, PSA 30.29, QED 0.63
Compound (SMILES): Fc1ccc(CCCN2C3CCC2CC(OC(c2ccc(F)cc2)c2ccc(F)cc2)C3)cc1
InChIKey: ASVOPIHWZMGHBA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35 428 from the dopamine transporter in rat caudate putamen.
Measurement: Ki = 60.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 465.56, ALogP 6.84, HBA 2, HBD 0, PSA 12.47, QED 0.36
Compound (SMILES): CCCCN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: HZEVDVGPBUFIAW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2R expressed in HEK293 cell membranes incubated for 1 hr by radioligand binding assay
Measurement: Ki = 68.1 nM (pChEMBL 7.170000076293945)
Descriptors: MW 385.5, ALogP 5.87, HBA 2, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(CN2CCC(C)(C)C2=O)c1
InChIKey: NBDFXMDYBLSGLX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Compound was evaluated for its binding affinity towards rat Angiotensin II receptor, type 1
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 659.85, ALogP 6.76, HBA 7, HBD 1, PSA 125.18, QED 0.24
Compound (SMILES): CCCN(CCC)C1Cc2cccc3c2N(C1)C(=O)CC3
InChIKey: WIUIXLAZQHEPHZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to displace [3H]-DPAT from 5-hydroxytryptamine 1A receptor in homogenates of bovine hippocampus.
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 286.42, ALogP 3.01, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): Cc1sc2nc(SCCCN3CCN(c4ncccn4)CC3)n(N)c(=O)c2c1C
InChIKey: FBVVCNRRXMQYPZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibitory concentration against radioligand [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor in rat hippocampal membrane.
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 431.59, ALogP 1.88, HBA 10, HBD 1, PSA 93.17, QED 0.27
Compound (SMILES): OCc1cc2c3ccccc3nc-2c[nH]1
InChIKey: MRZIXPOFRWIKDR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 198.22, ALogP 2.16, HBA 2, HBD 2, PSA 48.91, QED 0.63
Compound (SMILES): CC(=O)Nc1ccccc1
InChIKey: FZERHIULMFGESH-UHFFFAOYSA-N
Target: Nicotinate phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q6XQN6
Assay: Inhibition of NAPRT (unknown origin)
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 135.17, ALogP 1.65, HBA 1, HBD 1, PSA 29.1, QED 0.62
Compound (SMILES): COc1ccccc1N1CCN(CCCSc2nc3sc(C)c(C)c3c(=O)n2N)CC1
InChIKey: ZDQFLGSBTLYBIX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibitory concentration against radioligand [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor in rat hippocampal membrane.
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 459.64, ALogP 3.1, HBA 9, HBD 1, PSA 76.62, QED 0.25
Compound (SMILES): Fc1ccc(C(OC2CC3CCC(C2)N3CC2CC2)c2ccc(F)cc2)cc1
InChIKey: PMCPPYXVCCGLLE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35 428 from the dopamine transporter in rat caudate putamen.
Measurement: Ki = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 383.48, ALogP 5.48, HBA 2, HBD 0, PSA 12.47, QED 0.66
Compound (SMILES): CCCN(CCC)C1Cc2cccc3nc(S)n(c23)C1
InChIKey: WEUPAXGYFOUDLZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to displace [3H]-DPAT from 5-hydroxytryptamine 1A receptor in homogenates of bovine hippocampus.
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 289.45, ALogP 3.37, HBA 4, HBD 1, PSA 21.06, QED 0.85
Compound (SMILES): CCCN(CCC)C1Cc2cccc3c2N(C1)C(=O)NC3
InChIKey: GZQMSNKBMQEZJK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to displace [3H]-DPAT from 5-hydroxytryptamine 1A receptor in homogenates of bovine hippocampus.
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 287.41, ALogP 2.76, HBA 2, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): CN(C)CCc1c[nH]c2ccccc12
InChIKey: DMULVCHRPCFFGV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor by vacuum filtration
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 188.27, ALogP 2.27, HBA 1, HBD 1, PSA 19.03, QED 0.78
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(O)cc12
InChIKey: VTTONGPRPXSUTJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Evaluated for the binding affinity to hippocampus striatal membranes at 5-hydroxytryptamine 1A receptor binding site by using [3H]-8-OH- DPAT as a radioligand.
Measurement: Ki = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 204.27, ALogP 1.98, HBA 2, HBD 2, PSA 39.26, QED 0.8
Compound (SMILES): CCCN(CCC)C1Cc2cccc3oc(=O)n(c23)C1
InChIKey: HOEALUALDFMXND-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to displace [3H]-DPAT from 5-hydroxytryptamine 1A receptor in homogenates of bovine hippocampus.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 274.36, ALogP 2.64, HBA 4, HBD 0, PSA 38.38, QED 0.84
Compound (SMILES): C=CCN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: WDOKGNOTOAMJEX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity at Muscarinic acetylcholine receptor M1 in Rat brain homogenate by [3H]pirenzepine displacement.
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 369.45, ALogP 5.25, HBA 2, HBD 0, PSA 12.47, QED 0.64
Compound (SMILES): CC1C(=O)OC2C(O)C34C5CC(C(C)(C)C)C36C(OC(=O)C6O)OC4(C(=O)O5)C12O
InChIKey: SQOJOAFXDQDRGF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 424.4, ALogP -1.37, HBA 10, HBD 3, PSA 148.82, QED 0.31
Compound (SMILES): C[S+](C)[O-]
InChIKey: IAZDPXIOMUYVGZ-UHFFFAOYSA-N
Target: Cereblon isoform 4 (SINGLE PROTEIN), Magnetospirillum gryphiswaldense
UniProt: A4TVL0
Assay: Binding affinity to Magnetospirillum gryphiswaldense cereblon isoform 4 by measuring baseline corrected normalized fluorescence by MST based assay
Measurement: Ki = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 78.14, ALogP -0.01, HBA 1, HBD 0, PSA 23.06, QED 0.37
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)CCCC[n+]2ccccc2)CCCC1.[Br-]
InChIKey: CMXRDWIHPVOLIF-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibitory activity against PAF-induced aggregation of rabbit platelets.
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 587.91, ALogP 9.24, HBA 4, HBD 1, PSA 68.51, QED 0.07
Compound (SMILES): Fc1ccc(C(OC2CC3CCC(C2)N3Cc2cccc3ccccc23)c2ccc(F)cc2)cc1
InChIKey: WCFAGISVWLBGAX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at human dopamine receptor D2
Measurement: Ki = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 469.58, ALogP 7.42, HBA 2, HBD 0, PSA 12.47, QED 0.29
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(CCc2ccc(N=C=S)cc2)CC1
InChIKey: VDKBIFPJULZUPU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: The binding affinity was evaluated against [3H]dalamid binding to rat brain membranes (mu opiate receptors).
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 393.56, ALogP 4.87, HBA 4, HBD 0, PSA 35.91, QED 0.5
Compound (SMILES): CSc1ccc2c(c1)[C@H](N1CCN(C)CC1)Cc1ccccc1S2
InChIKey: RLJFTICUTYVZDG-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity against 5-HT1B receptor in rat frontal cortex using [3H]-5-HT in presence of 0.1 uM [3H]-8-OH-DPAT as a radioligand
Measurement: IC50 = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 356.56, ALogP 4.4, HBA 4, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CCCNC(=O)CN2CCCCC2=O)CC1
InChIKey: STMYXSKGGILJBE-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity for human Alpha-1B adrenergic receptor expressed in COS cell membranes
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 416.57, ALogP 2.11, HBA 5, HBD 1, PSA 65.12, QED 0.62
Compound (SMILES): CCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)CN(C(C)=O)C1.[I-]
InChIKey: PZJDTWGCSBZLQI-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibitory activity against PAF-induced aggregation of rabbit platelets.
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 631.88, ALogP 6.54, HBA 6, HBD 1, PSA 109.13, QED 0.12
Compound (SMILES): CCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)COC1.[I-]
InChIKey: JWTQPLIRMDKWGA-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibitory activity against PAF-induced aggregation of rabbit platelets.
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 590.83, ALogP 6.7, HBA 6, HBD 1, PSA 98.05, QED 0.12
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)COC1.[I-]
InChIKey: SISCLDOSVHYBPT-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibitory activity against PAF-induced aggregation of rabbit platelets.
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 618.88, ALogP 7.48, HBA 6, HBD 1, PSA 98.05, QED 0.1
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CCN(C)C(=O)CN2CCCCC2=O)CC1
InChIKey: SGJZRVNMCHXQCC-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity for human Alpha-1B adrenergic receptor expressed in COS cell membranes
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 416.57, ALogP 2.07, HBA 5, HBD 0, PSA 56.33, QED 0.65
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CC(=O)CC(=O)CN2CCCCC2=O)CC1
InChIKey: KBBRTQPTKZOUOZ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity for human Alpha-1B adrenergic receptor expressed in COS cell membranes
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 415.53, ALogP 2.14, HBA 6, HBD 0, PSA 70.16, QED 0.58
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C
InChIKey: XMFQZKXJPHKZLS-CWDGTPDGSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro binding affinity to rat luteinizing hormone-releasing hormone (LHRH) receptor cloned in CHO cells
Measurement: Ki = 4.467 nM (pChEMBL 8.350000381469727)
Descriptors: MW 939.62, ALogP 6.58, HBA 14, HBD 2, PSA 171.99, QED 0.22
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)CC(C)C)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C
InChIKey: JQYDSMQGUHAPFD-WXSIESSQSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro binding affinity to rat luteinizing hormone-releasing hormone (LHRH) receptor cloned in CHO cells
Measurement: Ki = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 865.55, ALogP 7.25, HBA 12, HBD 1, PSA 150.37, QED 0.17
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2C(=O)OC[C@@H]2C)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)c(Cl)c3)C(=O)O[C@]12C
InChIKey: NMMJQRFUTXRKRS-KZJWYMMGSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro binding affinity to rat luteinizing hormone-releasing hormone (LHRH) receptor cloned in CHO cells
Measurement: Ki = 0.2344 nM (pChEMBL 9.630000114440918)
Descriptors: MW 942.97, ALogP 7.3, HBA 14, HBD 1, PSA 179.91, QED 0.18
Compound (SMILES): CSc1ccc2c(c1)[C@@H](N1CCN(C)CC1)Cc1ccccc1S2
InChIKey: RLJFTICUTYVZDG-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in rat frontal cortex using [3H]8-OH-DPAT as a radioligand
Measurement: IC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 356.56, ALogP 4.4, HBA 4, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)CCCCCC1.[I-]
InChIKey: VIPKQPXATPXHAY-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibitory activity against PAF-induced aggregation of rabbit platelets.
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 658.99, ALogP 9.81, HBA 5, HBD 1, PSA 88.82, QED 0.07
Compound (SMILES): Cc1cc(-c2nc3ccccc3s2)ccc1N
InChIKey: IDBCUMFOZBUJCL-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory concentration against human lysophosphatidic acid acyltransferase-beta (LPAAT-beta) expressed in Sf9 insect cell membranes
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 240.33, ALogP 3.85, HBA 3, HBD 1, PSA 38.91, QED 0.66
Compound (SMILES): CC(C)Oc1cc(F)ccc1N1CCN(CCNC(=O)CN2CCCCC2=O)CC1
InChIKey: PQRGVSYFNXKMPS-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity for human Alpha-1B adrenergic receptor expressed in COS cell membranes
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 420.53, ALogP 1.86, HBA 5, HBD 1, PSA 65.12, QED 0.7
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCCNC[C@H]1COc2ccccc2O1
InChIKey: HCVRCHQFYYZPHT-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity against 5-HT1B receptor in rat brain membrane using [3H]8-OH-DPAT as a selective ligand.
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 386.49, ALogP 2.91, HBA 5, HBD 1, PSA 67.87, QED 0.58
Compound (SMILES): CCCc1nc(CC)c(C(N)=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(C)c1
InChIKey: VVGRGSRZVVXEEN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of 125I-labeled Sar1-Ile8-angiotensin II from human AT1 receptor incubated for 2 hrs by gamma counting analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 535.67, ALogP 4.93, HBA 7, HBD 2, PSA 133.11, QED 0.3
Compound (SMILES): Fc1ccc(C(OC2CC3CCC(C2)N3CCCc2ccccc2)c2ccc(F)cc2)cc1
InChIKey: CYUGXTVDOUZASH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35 428 from the dopamine transporter in rat caudate putamen.
Measurement: Ki = 41.9 nM (pChEMBL 7.380000114440918)
Descriptors: MW 447.57, ALogP 6.7, HBA 2, HBD 0, PSA 12.47, QED 0.38
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OCC(C)(C)COC(=O)N(Cc1cccc[n+]1CC)C(C)=O.[I-]
InChIKey: JFHSNGYVXHZGOK-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibitory activity against PAF-induced aggregation of rabbit platelets.
Measurement: IC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 604.9, ALogP 8.49, HBA 5, HBD 1, PSA 88.82, QED 0.09
Compound (SMILES): CCC(=O)N(c1ccccc1)[C@H]1CCN(CCc2ccccc2)C[C@H]1C
InChIKey: MLQRZXNZHAOCHQ-KNQAVFIVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against Opioid receptor delta 1
Measurement: Ki = 77.3 nM (pChEMBL 7.110000133514404)
Descriptors: MW 350.51, ALogP 4.38, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)CCCCC1.[I-]
InChIKey: KNJYVQUZCXZAAP-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibitory activity against PAF-induced aggregation of rabbit platelets.
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 644.96, ALogP 9.42, HBA 5, HBD 1, PSA 88.82, QED 0.09
Compound (SMILES): CCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)CCCC1.[I-]
InChIKey: KVFMRXSUPNYODT-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibitory activity against PAF-induced aggregation of rabbit platelets.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 602.88, ALogP 8.25, HBA 5, HBD 1, PSA 88.82, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)COC1.[Cl-]
InChIKey: AOAHJSSHFAPQHH-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibitory activity against PAF-induced aggregation of rabbit platelets.
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 618.88, ALogP 7.48, HBA 6, HBD 1, PSA 98.05, QED 0.1
Compound (SMILES): COc1ccccc1N1CCN(CCCSc2nc3sccc3c(=O)n2N)CC1
InChIKey: LFKLURDJIIFJJW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat hippocampus membranes
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 431.59, ALogP 2.48, HBA 9, HBD 1, PSA 76.62, QED 0.27
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)CCCCC[n+]2cccc3ccccc32)CSC1.[Br-]
InChIKey: SWIYDJJVOIQBAT-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibitory activity against PAF-induced aggregation of rabbit platelets.
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 656.01, ALogP 9.95, HBA 5, HBD 1, PSA 68.51, QED 0.06
Compound (SMILES): CCCCCCCCCCCCCCCCOCC1(COC(=O)CCCCC[n+]2cccc3ccccc32)CSC1.[Br-]
InChIKey: JNVDSEZMFIZBGU-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibitory activity against PAF-induced aggregation of rabbit platelets.
Measurement: IC50 = 658 nM (pChEMBL 6.179999828338623)
Descriptors: MW 584.93, ALogP 9.46, HBA 4, HBD 0, PSA 39.41, QED 0.07
Compound (SMILES): CC(C)NC[C@@H](O)COc1cccc2ccccc12
InChIKey: AQHHHDLHHXJYJD-CQSZACIVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of MAMC O-dealkylation mediated by human Cytochrome P450 2D6 expressed in human lymphoblastoid cell line
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 259.35, ALogP 2.58, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): CCCCCCCCCCCCCCCCOCC1(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)COC1.[I-]
InChIKey: PFCQQDHCUONTDD-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibitory activity against PAF-induced aggregation of rabbit platelets.
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 547.8, ALogP 6.99, HBA 5, HBD 0, PSA 68.95, QED 0.12
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCCNCC1COc2ccc3ccccc3c2O1
InChIKey: VFKQPDBDZNBCKD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity against 5-HT1B receptor in rat brain membrane using [3H]8-OH-DPAT as a selective ligand.
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 436.55, ALogP 4.06, HBA 5, HBD 1, PSA 67.87, QED 0.52
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)CCCCC[n+]2ccsc2)COC1.[Br-]
InChIKey: KTQNFGAYHXQFSO-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibitory activity against PAF-induced aggregation of rabbit platelets.
Measurement: IC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 595.91, ALogP 8.14, HBA 6, HBD 1, PSA 77.74, QED 0.06
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)CCCCC[n+]2ccccc2)COC1.[Br-]
InChIKey: NSCXYOQZWYAABU-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibitory activity against PAF-induced aggregation of rabbit platelets.
Measurement: IC50 = 684 nM (pChEMBL 6.170000076293945)
Descriptors: MW 589.88, ALogP 8.08, HBA 5, HBD 1, PSA 77.74, QED 0.06
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCCNCC1COc2ccccc2O1
InChIKey: HCVRCHQFYYZPHT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity against 5-HT1B receptor in rat brain membrane using [3H]8-OH-DPAT as a selective ligand.
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 386.49, ALogP 2.91, HBA 5, HBD 1, PSA 67.87, QED 0.58
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C/C=C/C(=O)CN2CCCCC2=O)CC1
InChIKey: KSRMLSMXMVIXSF-BQYQJAHWSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity for human Alpha-1B adrenergic receptor expressed in COS cell membranes
Measurement: Ki = 5316 nM (pChEMBL 5.269999980926514)
Descriptors: MW 399.54, ALogP 2.73, HBA 5, HBD 0, PSA 53.09, QED 0.63
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)CCCCC[n+]2ccsc2)CSC1.[Br-]
InChIKey: VPSRIYNRSXXPCZ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibitory activity against PAF-induced aggregation of rabbit platelets.
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 611.98, ALogP 8.86, HBA 6, HBD 1, PSA 68.51, QED 0.06
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)CCCCC[n+]2ccccc2)CSC1.[Br-]
InChIKey: SLTHFASZPPGFBF-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibitory activity against PAF-induced aggregation of rabbit platelets.
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 605.95, ALogP 8.8, HBA 5, HBD 1, PSA 68.51, QED 0.06
Compound (SMILES): Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O
InChIKey: OIRDTQYFTABQOQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 267.25, ALogP -1.98, HBA 9, HBD 4, PSA 139.54, QED 0.49
Compound (SMILES): CCCCCCCCCCCCCCCCOCC1(COC(=O)CCCCC[n+]2ccccc2)COC1.[Br-]
InChIKey: HZXALAHGWUIGAT-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibitory activity against PAF-induced aggregation of rabbit platelets.
Measurement: IC50 = 1466 nM (pChEMBL 5.829999923706055)
Descriptors: MW 518.8, ALogP 7.59, HBA 4, HBD 0, PSA 48.64, QED 0.08
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CC(O)CC(=O)CN2CCCCC2=O)CC1
InChIKey: UTACGRWSJNDCLR-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity for human Alpha-1B adrenergic receptor expressed in COS cell membranes
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 417.55, ALogP 1.93, HBA 6, HBD 1, PSA 73.32, QED 0.66
Compound (SMILES): Fc1ccc(C(OC2CC3CCC(C2)N3Cc2ccc(Cl)c(Cl)c2)c2ccc(F)cc2)cc1
InChIKey: NCXZEVAISDJVIG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at human dopamine receptor D2
Measurement: Ki = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 488.4, ALogP 7.57, HBA 2, HBD 0, PSA 12.47, QED 0.35
Compound (SMILES): CCCCCCCCCCCCCCCCOCC1(COC(=O)CCCCC[n+]2ccsc2)COC1.[Br-]
InChIKey: XKACDPLENBLMGY-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibitory activity against PAF-induced aggregation of rabbit platelets.
Measurement: IC50 = 1256 nM (pChEMBL 5.900000095367432)
Descriptors: MW 524.83, ALogP 7.65, HBA 5, HBD 0, PSA 48.64, QED 0.07
Compound (SMILES): Fc1ccc(C(OC2CC3CCC(C2)N3)c2ccc(F)cc2)cc1
InChIKey: ZBKITZYQNFJNIF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35 428 from the dopamine transporter in rat caudate putamen.
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 329.39, ALogP 4.35, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCCNCC1COc2c(ccc3ccccc23)O1
InChIKey: CPZXZWSBPRKTEA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity against 5-HT1B receptor in rat brain membrane using [3H]8-OH-DPAT as a selective ligand.
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 436.55, ALogP 4.06, HBA 5, HBD 1, PSA 67.87, QED 0.52
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCCNC[C@@H]1COc2ccccc2O1
InChIKey: HCVRCHQFYYZPHT-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity against 5-HT1B receptor in rat brain membrane using [3H]8-OH-DPAT as a selective ligand.
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 386.49, ALogP 2.91, HBA 5, HBD 1, PSA 67.87, QED 0.58
Compound (SMILES): C=CCCN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: DRMPTYGHVVOKIF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity at Muscarinic acetylcholine receptor M1 in Rat brain homogenate by [3H]pirenzepine displacement.
Measurement: Ki = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 383.48, ALogP 5.64, HBA 2, HBD 0, PSA 12.47, QED 0.57
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)CCC1.[I-]
InChIKey: XEJJTRQVKDLJGZ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibitory activity against PAF-induced aggregation of rabbit platelets.
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 616.91, ALogP 8.64, HBA 5, HBD 1, PSA 88.82, QED 0.09
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)CCCC1.[I-]
InChIKey: JGHOYZYHBMYJQJ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibitory activity against PAF-induced aggregation of rabbit platelets.
Measurement: IC50 = 573 nM (pChEMBL 6.239999771118164)
Descriptors: MW 630.94, ALogP 9.03, HBA 5, HBD 1, PSA 88.82, QED 0.09
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COP(=O)([O-])OCC[n+]2ccsc2)CCCC1
InChIKey: CWRVVWYIJOJEQC-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibitory activity against PAF-induced aggregation of rabbit platelets.
Measurement: IC50 = 10840 nM (pChEMBL 4.960000038146973)
Descriptors: MW 616.85, ALogP 8.09, HBA 7, HBD 1, PSA 100.8, QED 0.06
Compound (SMILES): CC(C)[C@H](N)CN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: FJEFLHYWSUMBKN-YRTVTSRJSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity at Muscarinic acetylcholine receptor M1 in Rat brain homogenate by [3H]pirenzepine displacement.
Measurement: Ki = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 414.54, ALogP 5.05, HBA 3, HBD 1, PSA 38.49, QED 0.69
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)CCCC[n+]2ccsc2)CCCC1.[Br-]
InChIKey: PPEBCSDPHQCCOU-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibitory activity against PAF-induced aggregation of rabbit platelets.
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 593.94, ALogP 9.3, HBA 5, HBD 1, PSA 68.51, QED 0.07
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)N(Cc1cccc[n+]1CC)C(C)=O)OC.[Cl-]
InChIKey: APUCCVGQZPNXIO-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of rabbit platelet aggregation induced by platelet activating factor (PAF)
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 606.87, ALogP 7.48, HBA 6, HBD 1, PSA 98.05, QED 0.09
Compound (SMILES): Cc1noc(C2=CCCN(C)C2)n1
InChIKey: BKFJSSZEZLOHAQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Mus musculus
UniProt: P12657
Assay: Binding affinity of [3H]-(R)-QNB binding to Muscarinic acetylcholine receptor M1 expressed in A9 L cell line in the presence of 300 uM GTP-gamma-S
Measurement: Ki = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 179.22, ALogP 1.1, HBA 4, HBD 0, PSA 42.16, QED 0.65
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COP(=O)([O-])OCC[n+]2ccccc2)CCCC1
InChIKey: ORKDAVCFIPXQSJ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibitory activity against PAF-induced aggregation of rabbit platelets.
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 610.82, ALogP 8.02, HBA 6, HBD 1, PSA 100.8, QED 0.06
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)CCCC[n+]2cccc3ccccc32)CCCC1.[Br-]
InChIKey: HKGGAHZXPWVULN-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibitory activity against PAF-induced aggregation of rabbit platelets.
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 637.97, ALogP 10.39, HBA 4, HBD 1, PSA 68.51, QED 0.06
Compound (SMILES): CCCc1nc2c(n1Cc1ccc(-c3ccccc3S(=O)(=O)Nc3onc(C)c3C)c(CO)c1)C(=O)CCCC2
InChIKey: JBRKIZWDQQOPCK-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of 125I-labeled endothelin 1 from human ETA receptor expressed in CHO-K1 cells incubated for 4 hrs by gamma counting analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 562.69, ALogP 5.36, HBA 8, HBD 2, PSA 127.32, QED 0.26
Compound (SMILES): CCCCc1nc(Cl)c(C(N)=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: KSOOVOZETWHNBV-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of 125I-labeled endothelin 1 from human ETA receptor expressed in CHO-K1 cells incubated for 4 hrs by gamma counting analysis
Measurement: IC50 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 542.06, ALogP 5.1, HBA 7, HBD 2, PSA 133.11, QED 0.29
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2C(=O)OC[C@H]2CC(C)C)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C
InChIKey: LLXPYVFZBAHOJD-AUZHYGGTSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro binding affinity to rat luteinizing hormone-releasing hormone (LHRH) receptor cloned in CHO cells
Measurement: Ki = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 950.61, ALogP 7.67, HBA 14, HBD 1, PSA 179.91, QED 0.16
Compound (SMILES): CCC1CN(C(=O)O[C@H]2[C@H](C)[C@@H](OC3O[C@H](C)C[C@H](N(C)C(C)C)[C@H]3O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]3N(CCc4ccc(Cl)cc4)C(=O)O[C@]3(C)[C@@H](CC)OC(=O)[C@@H]2C)C(=O)O1
InChIKey: ULCZAXFGWNUBFQ-QHVYRLIWSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro binding affinity to rat luteinizing hormone-releasing hormone (LHRH) receptor cloned in CHO cells
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 922.55, ALogP 7.03, HBA 14, HBD 1, PSA 179.91, QED 0.18
Compound (SMILES): CC[C@H]1COC(=O)N1C(=O)O[C@H]1[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]2(C)[C@@H](CC)OC(=O)[C@@H]1C
InChIKey: PZJHYOBXDHQHBK-XPVPJXBTSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro binding affinity to rat luteinizing hormone-releasing hormone (LHRH) receptor cloned in CHO cells
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 922.55, ALogP 7.03, HBA 14, HBD 1, PSA 179.91, QED 0.18
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2CC(C)OC2=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C
InChIKey: IUKDYEARNZNKQU-ORYMAKSBSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro binding affinity to rat luteinizing hormone-releasing hormone (LHRH) receptor cloned in CHO cells
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 908.53, ALogP 6.64, HBA 14, HBD 1, PSA 179.91, QED 0.2
Compound (SMILES): CCCc1nc2c(n1Cc1ccc(-c3ccccc3S(=O)(=O)Nc3onc(C)c3C)c(C)c1)C(=O)CCCC2
InChIKey: GUILESAVAVIDIH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of 125I-labeled Sar1-Ile8-angiotensin II from human AT1 receptor incubated for 2 hrs by gamma counting analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 546.69, ALogP 6.17, HBA 7, HBD 1, PSA 107.09, QED 0.26
Compound (SMILES): Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O
InChIKey: JMPFSEBWVLAJKM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of 8-((4-chlorophenyl)amino)naphthalene-1-sulfonic acid binding to CDK2 (unknown origin) measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 663.08, ALogP 7.12, HBA 3, HBD 2, PSA 73.12, QED 0.29
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2C(=O)OC[C@@H]2C)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C3CCCC3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C
InChIKey: LUFXWRGOFGFWQK-IUMIYALLSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro binding affinity to rat luteinizing hormone-releasing hormone (LHRH) receptor cloned in CHO cells
Measurement: Ki = 1.175 nM (pChEMBL 8.930000305175781)
Descriptors: MW 934.56, ALogP 7.18, HBA 14, HBD 1, PSA 179.91, QED 0.18
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2C(=O)O[C@H](C)[C@@H]2C)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C
InChIKey: JUFQDIZGNPWYAW-LKRKPCTMSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro binding affinity to rat luteinizing hormone-releasing hormone (LHRH) receptor cloned in CHO cells
Measurement: Ki = 2.884 nM (pChEMBL 8.539999961853027)
Descriptors: MW 922.55, ALogP 7.03, HBA 14, HBD 1, PSA 179.91, QED 0.19
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2C(=O)OCC2(C)C)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C
InChIKey: NFPLWIBRFHLKBO-IYNYSKGNSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro binding affinity to rat luteinizing hormone-releasing hormone (LHRH) receptor cloned in CHO cells
Measurement: Ki = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 922.55, ALogP 7.03, HBA 14, HBD 1, PSA 179.91, QED 0.19
Compound (SMILES): CC(C)[C@@H](N)CN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: FJEFLHYWSUMBKN-GVWQBGCGSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity at Muscarinic acetylcholine receptor M1 in Rat brain homogenate by [3H]pirenzepine displacement.
Measurement: Ki = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 414.54, ALogP 5.05, HBA 3, HBD 1, PSA 38.49, QED 0.69
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)C2CCOC2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C
InChIKey: KSANPGGGQSSGPS-GVUKSHIUSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro binding affinity to rat luteinizing hormone-releasing hormone (LHRH) receptor cloned in CHO cells
Measurement: Ki = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 879.53, ALogP 6.24, HBA 13, HBD 1, PSA 159.6, QED 0.2
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2CCOC2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C
InChIKey: MSFCVHNYIUKKJK-IKDQNBGBSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity was determined against rat Luteinizing hormone-releasing hormone (LHRH) receptor cloned in CHO cells
Measurement: Ki = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 880.52, ALogP 6.09, HBA 13, HBD 1, PSA 162.84, QED 0.21
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2CCOC2=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C
InChIKey: HYNCJXJSFTWOTF-CKRRCRIGSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro binding affinity to rat luteinizing hormone-releasing hormone (LHRH) receptor cloned in CHO cells
Measurement: Ki = 2.138 nM (pChEMBL 8.670000076293945)
Descriptors: MW 894.5, ALogP 6.25, HBA 14, HBD 1, PSA 179.91, QED 0.21
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2CCCC2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C
InChIKey: TYSBLBWVIHFXHE-GRGHQODPSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro binding affinity to rat luteinizing hormone-releasing hormone (LHRH) receptor cloned in CHO cells
Measurement: Ki = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 878.54, ALogP 6.9, HBA 12, HBD 1, PSA 153.61, QED 0.19
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)C2CCCC2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C
InChIKey: GTBTUBUNSCBXGT-WEOVUBDSSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro binding affinity to rat luteinizing hormone-releasing hormone (LHRH) receptor cloned in CHO cells
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 877.56, ALogP 7.4, HBA 12, HBD 1, PSA 150.37, QED 0.17
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C
InChIKey: LZWGDOIDWKLICE-SQSYKBIRSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro binding affinity to rat luteinizing hormone-releasing hormone (LHRH) receptor cloned in CHO cells
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 781.43, ALogP 5.66, HBA 11, HBD 2, PSA 144.3, QED 0.3
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CCOC(=O)CN2CCCCC2=O)CC1
InChIKey: NJIMRYVDUQIHPS-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity for human Alpha-1B adrenergic receptor expressed in COS cell membranes
Measurement: Ki = 2244 nM (pChEMBL 5.650000095367432)
Descriptors: MW 403.52, ALogP 2.15, HBA 6, HBD 0, PSA 62.32, QED 0.62
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2CCNC2=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C
InChIKey: YSVQLALSGJMFMP-CKRRCRIGSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro binding affinity to rat luteinizing hormone-releasing hormone (LHRH) receptor cloned in CHO cells
Measurement: Ki = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 893.52, ALogP 5.83, HBA 13, HBD 2, PSA 182.71, QED 0.21
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2C(=O)OC[C@@H]2C)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C3CCCC3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)c(Cl)c3)C(=O)O[C@]12C
InChIKey: MASIMUDHAIYCMI-DEDQJDAQSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro binding affinity to rat luteinizing hormone-releasing hormone (LHRH) receptor cloned in CHO cells
Measurement: Ki = 0.6918 nM (pChEMBL 9.15999984741211)
Descriptors: MW 969.01, ALogP 7.83, HBA 14, HBD 1, PSA 179.91, QED 0.18
Compound (SMILES): O=C(CN1CCCCC1=O)NCCN1CCN(c2ccc(F)cc2OCC(F)(F)F)CC1
InChIKey: HJDROFKHSGSZLZ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity for human Alpha-1B adrenergic receptor expressed in COS cell membranes
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 460.47, ALogP 2.02, HBA 5, HBD 1, PSA 65.12, QED 0.6
Compound (SMILES): CCCc1nc(Cl)c(C(N)=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: XYHBLDIJAJYURE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of 125I-labeled Sar1-Ile8-angiotensin II from human AT1 receptor incubated for 2 hrs by gamma counting analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 528.03, ALogP 4.71, HBA 7, HBD 2, PSA 133.11, QED 0.32
Compound (SMILES): O=C1CCCCN1
InChIKey: XUWHAWMETYGRKB-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) assessed as inhibition constant by FRET assay
Measurement: Ki = 146000 nM (pChEMBL 3.8399999141693115)
Descriptors: MW 99.13, ALogP 0.29, HBA 1, HBD 1, PSA 29.1, QED 0.46
Compound (SMILES): CN1CCCC1=O
InChIKey: SECXISVLQFMRJM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of BRD2 BD1 (unknown origin) using biotin-H4Ac4 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by alphascreen assay
Measurement: IC50 = 9000000 nM (pChEMBL 2.049999952316284)
Descriptors: MW 99.13, ALogP 0.24, HBA 1, HBD 0, PSA 20.31, QED 0.43
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2C(=O)OC[C@@H]2C)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C
InChIKey: GTVMFQNCOSGPQH-PCIFNHOVSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro binding affinity to rat luteinizing hormone-releasing hormone (LHRH) receptor cloned in CHO cells
Measurement: Ki = 2.884 nM (pChEMBL 8.539999961853027)
Descriptors: MW 908.53, ALogP 6.64, HBA 14, HBD 1, PSA 179.91, QED 0.2
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2CCN(C)C2=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C
InChIKey: ZNYMQFMWFDSMNL-DTKBCVRPSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro binding affinity to rat luteinizing hormone-releasing hormone (LHRH) receptor cloned in CHO cells
Measurement: Ki = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 907.54, ALogP 6.17, HBA 13, HBD 1, PSA 173.92, QED 0.21