lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(=O)N(C(C)C)C(C)C)cc3c2CCNCCCCc2ccc(NS(C)(=O)=O)cc2)c1
InChIKey: IRPYXQBUQSNVTD-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition GnRH-stimulated luteinizing hormone (LH) release from rat pituitary cells
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 616.87, ALogP 7.24, HBA 4, HBD 3, PSA 94.3, QED 0.13
Compound (SMILES): NN1C[C@@](N)(C(=O)O)C[C@@H]1C(=O)O
InChIKey: MJUZIVFENBZUFH-AWFVSMACSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist potency against cloned Metabotropic glutamate receptor 2 (mGluR-2).
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 189.17, ALogP -2.2, HBA 5, HBD 4, PSA 129.88, QED 0.36
Compound (SMILES): CC1C2Cc3ccc(C(N)=O)cc3C1(C)CCN2CC1CC1
InChIKey: FAVQVALXVLMHLE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO form human mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 298.43, ALogP 2.72, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): CN1CC[C@]23c4c5ccc(C(N)=O)c4OC2C(O)C=C[C@H]3[C@H]1C5
InChIKey: IBOHPBGICFUISW-OOGGRKRCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards guinea pig Opioid receptor kappa 1 using radioligand [3H]U-69593
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 312.37, ALogP 0.59, HBA 4, HBD 2, PSA 75.79, QED 0.74
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4C2(CCN3CC2CC2)[C@H]1O5
InChIKey: RPKXTHDVAPAPMQ-VPJFHMJASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was evaluated for binding affinity against [3H]- U-69593 labeled kappa1 opioid receptor in guinea-pig brain homogenate.
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 507.03, ALogP 3.81, HBA 5, HBD 3, PSA 82.03, QED 0.54
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(=O)N4CCCC4)cc3c2CCNCCCCc2ccc(NS(C)(=O)=O)cc2)c1
InChIKey: WKBQEUVIROESGL-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition GnRH-stimulated luteinizing hormone (LH) release from rat pituitary cells
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 586.8, ALogP 6.21, HBA 4, HBD 3, PSA 94.3, QED 0.17
Compound (SMILES): CNc1cc(NS(=O)(=O)c2ccc(N)cc2)cc(NC)n1
InChIKey: PTFNKZLSFWJYFJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 307.38, ALogP 1.55, HBA 6, HBD 4, PSA 109.14, QED 0.62
Compound (SMILES): CNc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(NC)n1
InChIKey: JELFWSXQTXRMAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells
Measurement: Ki = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 308.37, ALogP 0.94, HBA 7, HBD 4, PSA 122.03, QED 0.61
Compound (SMILES): C=CCN(CC=C)[C@@H](Cc1ccc(O)cc1)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: XUWLAGNFLUARAN-CHQNGUEUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity was measured by the displacement of [3H]- DADLE in guinea pig brain membrane of opioid receptor delta
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 691.87, ALogP 3.11, HBA 7, HBD 6, PSA 177.17, QED 0.11
Compound (SMILES): CCCCCC[C@@H]([C@@H](C)O)n1cnc2c(N)ncnc21
InChIKey: IOSAAWHGJUZBOG-MNOVXSKESA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 277.37, ALogP 2.3, HBA 6, HBD 2, PSA 89.85, QED 0.76
Compound (SMILES): Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4ccccc43)cnc2n1
InChIKey: NXCCIJQEAKMFGW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibitory activity against DHFR (Dihydrofolate reductase) from Mycobacterium avium
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 367.42, ALogP 3.41, HBA 7, HBD 2, PSA 106.84, QED 0.56
Compound (SMILES): CCCCCCCN(CCCCCSc1nc(-c2ccccc2)cn1-c1ccccc1)C(=O)Nc1ccc(F)cc1F
InChIKey: LFWPWLRPDFFJNH-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) in J774 Macrophage cell culture by using J774 assay.
Measurement: IC50 = 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 590.78, ALogP 9.58, HBA 4, HBD 1, PSA 50.16, QED 0.1
Compound (SMILES): CCN(CC)C(=O)C(C)(C)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccc(NS(C)(=O)=O)cc3)c2c1
InChIKey: VGGMFDLXVKGZNT-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition GnRH-stimulated luteinizing hormone (LH) release from rat pituitary cells
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 630.9, ALogP 7.12, HBA 4, HBD 3, PSA 94.3, QED 0.12
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N(C)C)cc3c2CCNCCCCc2ccc(NS(C)(=O)=O)cc2)c1
InChIKey: QOOQBRRRNZUAKS-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition GnRH-stimulated luteinizing hormone (LH) release from rat pituitary cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 602.84, ALogP 6.34, HBA 4, HBD 3, PSA 94.3, QED 0.16
Compound (SMILES): CCOC(=O)C(C)(C)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccc(NS(C)(=O)=O)cc3)c2c1
InChIKey: BCIRPBHKMMHSSH-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition GnRH-stimulated luteinizing hormone (LH) release from rat pituitary cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 603.83, ALogP 6.82, HBA 5, HBD 3, PSA 100.29, QED 0.11
Compound (SMILES): CCN(CC)C(=O)C(C)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccc(NS(C)(=O)=O)cc3)c2c1
InChIKey: YQEYJULPTBJTTD-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition GnRH-stimulated luteinizing hormone (LH) release from rat pituitary cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 616.87, ALogP 6.95, HBA 4, HBD 3, PSA 94.3, QED 0.13
Compound (SMILES): CCOC(=O)C(C)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccc(NS(C)(=O)=O)cc3)c2c1
InChIKey: SDKYLZYCEWRREX-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition GnRH-stimulated luteinizing hormone (LH) release from rat pituitary cells
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 589.8, ALogP 6.64, HBA 5, HBD 3, PSA 100.29, QED 0.11
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(=O)N4C5CCC4CC5)cc3c2CCNCCCCc2ccc(NS(C)(=O)=O)cc2)c1
InChIKey: HSMZFSFQDZIRKY-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition GnRH-stimulated luteinizing hormone (LH) release from rat pituitary cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 612.84, ALogP 6.75, HBA 4, HBD 3, PSA 94.3, QED 0.15
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(=O)N4C(C)CCC4C)cc3c2CCNCCCCc2ccc(NS(C)(=O)=O)cc2)c1
InChIKey: UQMILXFLXOSGFZ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition GnRH-stimulated luteinizing hormone (LH) release from rat pituitary cells
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 614.86, ALogP 6.99, HBA 4, HBD 3, PSA 94.3, QED 0.15
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(=O)N4CCOCC4)cc3c2CCNCCCCc2ccc(NS(C)(=O)=O)cc2)c1
InChIKey: FUNSVWNYPBWHOX-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition GnRH-stimulated luteinizing hormone (LH) release from rat pituitary cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 602.8, ALogP 5.45, HBA 5, HBD 3, PSA 103.53, QED 0.19
Compound (SMILES): Cn1cnc2c(NC3CCCC3)ncnc21
InChIKey: LZMRVYPPUVMKOI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at rat Adenosine A1 receptor in the absence of GTP
Measurement: Ki = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 217.28, ALogP 1.72, HBA 5, HBD 1, PSA 55.63, QED 0.83
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(NC(=O)c4cnccn4)cc3c2OCCC2CCCCN2)c1
InChIKey: YHIBXEIBSOLHKK-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of recombinant human Gonadotropin-releasing hormone receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 532.04, ALogP 5.83, HBA 7, HBD 3, PSA 109.26, QED 0.28
Compound (SMILES): O=C(O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: JBYHBQIDTNHWJF-HXUWFJFHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human gelatinase A (matrix metalloprotease-2 MMP2)
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 381.45, ALogP 3.33, HBA 3, HBD 2, PSA 83.47, QED 0.66
Compound (SMILES): CC(C)=CCN1CC[C@]23CCCC[C@H]2[C@H]1C(=O)c1ccc(O)cc13
InChIKey: PBAUESPYKMKWLB-HFSMHLIXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa 1 using [3H]-U-69,593 as radioligand in guinea pig brain membranes.
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 325.45, ALogP 4.06, HBA 3, HBD 1, PSA 40.54, QED 0.83
Compound (SMILES): CC(C)S(=O)(=O)CC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: WTRKSUULNDVNSA-YRCZKMHPSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Inhibition against rat plasma renin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 685.93, ALogP 4.88, HBA 7, HBD 4, PSA 150.9, QED 0.2
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(=O)N(CC(F)(F)F)CC(F)(F)F)cc3c2CCNCCCCc2ccncc2)c1
InChIKey: OSCQMJZSGJEONT-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of GnRH-stimulated luteinizing hormone (LH) release in rat pituitary cells
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 604.64, ALogP 7.57, HBA 3, HBD 2, PSA 61.02, QED 0.13
Compound (SMILES): CC(C)(C)c1cc(/C=C2\SC(=O)NC2=O)cc(C(C)(C)C)c1O
InChIKey: VMWQYEAAXYPFCW-LCYFTJDESA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: IC50 value was determined against Prostaglandin G/H synthase 2 of J7744A.1 cell lines.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 333.45, ALogP 4.31, HBA 4, HBD 2, PSA 66.4, QED 0.75
Compound (SMILES): O=C1c2ccc(O)cc2[C@@]23CCCC[C@H]2[C@@H]1N(CC1CCC1)CC3
InChIKey: OOATVKPPMTVMQN-HFSMHLIXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against opioid receptor mu 1 using [3H]DAMGO as radioligand in guinea pig brain membranes.
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 325.45, ALogP 3.89, HBA 3, HBD 1, PSA 40.54, QED 0.9
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N2CCOCC2)c1
InChIKey: DIWISMVJGBGRMV-GHVJWSGMSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 361.84, ALogP 2.85, HBA 7, HBD 2, PSA 115.01, QED 0.81
Compound (SMILES): CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(C#N)cc13
InChIKey: AGLRKZPEAXCOCK-CGTJXYLNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa 1 using [3H]-U-69,593 as radioligand in guinea pig brain membranes.
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 266.39, ALogP 3.25, HBA 2, HBD 0, PSA 27.03, QED 0.72
Compound (SMILES): CC(C)S(=O)(=O)CC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)(C)C
InChIKey: BJWWMAAXHWDCAX-ORYMTKCHSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Inhibition against rat plasma renin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 673.92, ALogP 3.63, HBA 7, HBD 5, PSA 170.35, QED 0.17
Compound (SMILES): COc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)CCS(=O)(=O)C(C)C)cc1
InChIKey: UPZQIWBZGUFDCQ-ORYMTKCHSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Inhibition against rat plasma renin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 705.92, ALogP 3.61, HBA 9, HBD 5, PSA 188.81, QED 0.16
Compound (SMILES): CCCCCCNc1nc(NC(=O)c2cccc(I)c2)c2ncn(C)c2n1
InChIKey: QVBLSMSYJSOAOR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity against adenosine A3 receptor from rat brain.
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 478.34, ALogP 4.21, HBA 6, HBD 2, PSA 84.73, QED 0.37
Compound (SMILES): CCN(C(=O)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3cccnc3)c2c1)C(C)C
InChIKey: FYXJSQODWMKBFP-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of GnRH-stimulated phosphatidylinositol (PI) hydrolysis in cloned chinese hamster ovary (CHO) cells expressing human GnRH receptor.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 510.73, ALogP 6.87, HBA 3, HBD 2, PSA 61.02, QED 0.2
Compound (SMILES): CN1c2cc3c(cc2N=C(c2ccc(C(=O)O)cc2)c2ccc4ccccc4c21)C(C)(C)CCC3(C)C
InChIKey: WJVKVKNDLOYKSA-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Antagonistic activity towards retinoic acid receptor-beta
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 488.63, ALogP 8.14, HBA 3, HBD 1, PSA 52.9, QED 0.31
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(NC(=O)Nc4ccncn4)cc3c2OCCC2CCCCN2)c1
InChIKey: IDBKGTFOVFGQBA-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Compound was evaluated for its inhibitory activity against rat pituitary Gonadotropin-releasing hormone receptor
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 547.06, ALogP 6.22, HBA 7, HBD 4, PSA 121.29, QED 0.22
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(=O)NC(C)C)cc3c2CCNCCCCc2cccnc2)c1
InChIKey: HLIRESRMCZSYSD-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of GnRH-stimulated phosphatidylinositol (PI) hydrolysis in cloned chinese hamster ovary (CHO) cells expressing human GnRH receptor.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 482.67, ALogP 6.14, HBA 3, HBD 3, PSA 69.81, QED 0.22
Compound (SMILES): COCCN(CCOC)C(=O)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3cccnc3)c2c1
InChIKey: PHOPWDSZYFWCCF-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of GnRH-stimulated phosphatidylinositol (PI) hydrolysis in cloned chinese hamster ovary (CHO) cells expressing human GnRH receptor.
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 556.75, ALogP 5.74, HBA 5, HBD 2, PSA 79.48, QED 0.17
Compound (SMILES): CCCNc1nc(NC(=O)c2cccc(I)c2)c2ncn(C)c2n1
InChIKey: FORRQBUVICVFDG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity against adenosine A3 receptor from rat brain.
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 436.26, ALogP 3.04, HBA 6, HBD 2, PSA 84.73, QED 0.6
Compound (SMILES): CCCN(CCC)C(=O)C(C)(C)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccc(NS(C)(=O)=O)cc3)c2c1
InChIKey: HPINLEOMRRRQAD-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition GnRH-stimulated luteinizing hormone (LH) release from rat pituitary cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 658.95, ALogP 7.9, HBA 4, HBD 3, PSA 94.3, QED 0.1
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2nnn(-c3ccccc3)n2)cc1)C(=O)O
InChIKey: VTEHMCYSJRSGPC-MRXNPFEDSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9 (concentration required for 50% inhibition of enzyme activity)
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 401.45, ALogP 1.72, HBA 7, HBD 2, PSA 127.07, QED 0.62
Compound (SMILES): C#CCOc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2=O)N(CC#C)CC3
InChIKey: NDIDPWPAWPAYHT-RCZSKKKRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa 1 using [3H]-U-69,593 as radioligand in guinea pig brain membranes.
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 333.43, ALogP 3.03, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)cnc2OCC(F)(F)F)cc1
InChIKey: OPYQRHRKRPFJGD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of Prostaglandin G/H synthase 2 in CHO whole cell assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 399.31, ALogP 4.11, HBA 4, HBD 0, PSA 56.26, QED 0.73
Compound (SMILES): C[C@H](CO)Sc1ncc(C(F)(F)F)cc1-c1ccc(S(C)(=O)=O)cc1
InChIKey: BFMZEGLJNQXWAI-SNVBAGLBSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of Prostaglandin G/H synthase 2 in CHO whole cell assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 391.44, ALogP 3.64, HBA 5, HBD 1, PSA 67.26, QED 0.79
Compound (SMILES): CC(C)(O)CSc1ncc(C(F)(F)F)cc1-c1ccc(S(C)(=O)=O)cc1
InChIKey: DHNTZEYGEFMOTJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of Prostaglandin G/H synthase 2 in CHO whole cell assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 405.46, ALogP 4.03, HBA 5, HBD 1, PSA 67.26, QED 0.76
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)C[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H]2CCCN2C1=O
InChIKey: XIIPOLLCNQAOCP-XQTCEJMISA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Bos taurus
UniProt: P21450
Assay: Binding activity to ET-A receptor on bovine lung membrane was determined
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 2043.19
Compound (SMILES): O=C(O)CCC(CP(=O)(O)O)C(=O)O
InChIKey: ISEYJGQFXSTPMQ-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of NAALADase activity in human LNCaP cell membranes assessed as inhibition of [3H]NAG conversion to [3H]glutamate after 30 mins by liquid scintillation counting
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 226.12, ALogP -0.27, HBA 3, HBD 4, PSA 132.13, QED 0.46
Compound (SMILES): COc1cc(C)c2c(Oc3cccc(C(F)(F)F)c3)c(OC)cc(NC(C)CCCN)c2n1
InChIKey: LBHLFPGPEGDCJG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 = 18440 nM (pChEMBL 4.730000019073486)
Descriptors: MW 463.5, ALogP 5.91, HBA 6, HBD 2, PSA 78.63, QED 0.41
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC1=O)NCCc1c[nH]cn1
InChIKey: XLJLQCXVEZVMCX-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Compound was evaluated for the inhibitory activity against trypsin
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 481.99, ALogP 1.47, HBA 6, HBD 2, PSA 115.47, QED 0.53
Compound (SMILES): CCCCCCN1C(=O)[C@H](Cc2ccc(-c3cccc(CN(CCCC)C(=O)OC)c3)cc2)N(C)C(=O)[C@@H]1C
InChIKey: PDTFJQCKZCFYPO-OUTSHDOLSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: Agonistic activity in CHO-hFSHR cell-based cAMP accumulation assay
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 535.73, ALogP 5.9, HBA 4, HBD 0, PSA 70.16, QED 0.3
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)cnc2N2CCCC(CO)C2)cc1
InChIKey: KVUASUDFPOEMLR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of Prostaglandin G/H synthase 2 in CHO whole cell assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 414.45, ALogP 3.38, HBA 5, HBD 1, PSA 70.5, QED 0.83
Compound (SMILES): CC(C)c1ccc(/C=C2/C(=O)Nc3ccccc32)cc1
InChIKey: IRQQWCZKCUQNSO-LFIBNONCSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35969
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on murine VEGF receptor (FLK-1 RTK).
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 263.34, ALogP 4.3, HBA 1, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCS(=O)(=O)C(C)C
InChIKey: JMAABOIQSWCINN-KRCBVYEFSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Inhibition against rat plasma renin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 651.91, ALogP 4.68, HBA 7, HBD 4, PSA 150.9, QED 0.2
Compound (SMILES): CCS(=O)(=O)CC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: RMNGWAGLIUSESA-PZYJALBSSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Inhibition against rat plasma renin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 595.8, ALogP 3.27, HBA 7, HBD 4, PSA 150.9, QED 0.26
Compound (SMILES): CC(C)S(=O)(=O)CC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: AUNYAGQZDOFZMA-OXCFDMGDSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Inhibition against rat plasma renin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 609.83, ALogP 3.66, HBA 7, HBD 4, PSA 150.9, QED 0.25
Compound (SMILES): CCS(=O)(=O)CC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: FAQKQMALCLBRHM-DZUOILHNSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Inhibition against rat plasma renin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 661.87, ALogP 3.21, HBA 8, HBD 5, PSA 179.58, QED 0.18
Compound (SMILES): Cn1cncc1CCNC(=O)CN1CCN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC1=O
InChIKey: VDMOSQMSSHIXRC-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Compound was evaluated for the inhibitory activity against trypsin.
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 496.01, ALogP 1.48, HBA 7, HBD 1, PSA 104.61, QED 0.53
Compound (SMILES): NC(=O)c1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: GIZYPGRXWUVSHP-CZTZKLFOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa 1 using [3H]-U-69,593 as radioligand in guinea pig brain membranes.
Measurement: Ki = 0.087 nM (pChEMBL 10.0600004196167)
Descriptors: MW 338.5, ALogP 3.64, HBA 2, HBD 1, PSA 46.33, QED 0.91
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCNCCCCc2ccncc2)c1
InChIKey: YILJSJKPTKZLAS-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of GnRH-stimulated luteinizing hormone (LH) release in rat pituitary cells
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 562.8, ALogP 7.43, HBA 3, HBD 2, PSA 61.02, QED 0.19
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCNCCCCc2cccnc2)c1
InChIKey: YGPZHTPVLQFEEE-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of GnRH-stimulated phosphatidylinositol (PI) hydrolysis in cloned chinese hamster ovary (CHO) cells expressing human GnRH receptor.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 562.8, ALogP 7.43, HBA 3, HBD 2, PSA 61.02, QED 0.19
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CCOCC4)cc3c2CCNCCCCc2ccncc2)c1
InChIKey: PUSXOKJZGMZXRI-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of GnRH-stimulated phosphatidylinositol (PI) hydrolysis in cloned chinese hamster ovary (CHO) cells expressing human GnRH receptor.
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 552.76, ALogP 6.14, HBA 4, HBD 2, PSA 70.25, QED 0.22
Compound (SMILES): O=C1c2ccc(O)cc2[C@@]23CCCC[C@H]2[C@@H]1NCC3
InChIKey: QPSFDJPYIFLKBV-DUVNUKRYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa 1 using [3H]-U-69,593 as radioligand in guinea pig brain membranes.
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 257.33, ALogP 2.38, HBA 3, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): C[C@@H]1C(=O)N(C(=O)C2CC2)[C@H]2CCN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3cccc4c(N(C)C)cccc34)[C@H]12
InChIKey: VSHOGRNAHIXNQF-XVYJZYCRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Concentration required for 50% Acetylcholinesterase inhibition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 538.67, ALogP 2.44, HBA 6, HBD 0, PSA 98.31, QED 0.54
Compound (SMILES): O=C1c2ccc(-c3nn[nH]n3)cc2[C@@]23CCCC[C@H]2[C@@H]1N(CC1CCC1)CC3
InChIKey: QULFSXXDFAAEIP-LQBOVUBWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa 1 using [3H]-U-69,593 as radioligand in guinea pig brain membranes.
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 377.49, ALogP 3.37, HBA 5, HBD 1, PSA 74.77, QED 0.89
Compound (SMILES): CCN(CC)C(=O)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccc(NS(C)(=O)=O)cc3)c2c1
InChIKey: LWIDTHAGRJJGCM-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition GnRH-stimulated luteinizing hormone (LH) release from rat pituitary cells
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 588.82, ALogP 6.46, HBA 4, HBD 3, PSA 94.3, QED 0.15
Compound (SMILES): COc1cccc2c1CC1(C2)C[C@@]2(O)C3Cc4ccc(O)c5c4C2(CCN3C)C(O5)C1=O
InChIKey: BIEACPWHNAUZTR-YASAKQTDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: The compound tested for agonistic activity against Opioid receptor kappa 1 using [3H]U-69,594 as the radioligand.
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 433.5, ALogP 2.15, HBA 6, HBD 2, PSA 79.23, QED 0.72
Compound (SMILES): CN1CCC23c4c5ccc(O)c4OC2C(=O)C2(Cc4cc6ccccc6cc4C2)C[C@@]3(O)C1C5
InChIKey: SCBRAASOETWQCS-HKBMUOCXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: The compound tested for agonistic activity against Opioid receptor kappa 1 using [3H]U-69,594 as the radioligand.
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 453.54, ALogP 3.29, HBA 5, HBD 2, PSA 70, QED 0.55
Compound (SMILES): CCN(CC)C(=O)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCN(C)CCCCc3ccncc3)c2c1
InChIKey: NWMBZFJQNYWCNU-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of GnRH-stimulated phosphatidylinositol (PI) hydrolysis in cloned chinese hamster ovary (CHO) cells expressing human GnRH receptor.
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 510.73, ALogP 6.83, HBA 3, HBD 1, PSA 52.23, QED 0.21
Compound (SMILES): CN1CC[C@]23CCCC[C@H]2[C@H]1C(=O)c1ccc(O)cc13
InChIKey: LDVDMWWWDMAYJS-JLJPHGGASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa 1 using [3H]-U-69,593 as radioligand in guinea pig brain membranes.
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 271.36, ALogP 2.72, HBA 3, HBD 1, PSA 40.54, QED 0.79
Compound (SMILES): CC(C)(O)COc1ncc(C(F)(F)F)cc1-c1ccc(S(C)(=O)=O)cc1
InChIKey: KBRHLLDONLJRFT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 assessed as reduction in peroxidase activity using arachidonic acid as substrate preincubated for 60 mins followed by substrate addition for 2 secs by ADPH based fluorometric analysis
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 389.4, ALogP 3.32, HBA 5, HBD 1, PSA 76.49, QED 0.85
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)cnc2OC(C(F)(F)F)C(F)(F)F)cc1
InChIKey: NUSHRLJQJJMSGL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of Prostaglandin G/H synthase 2 in CHO whole cell assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 467.31, ALogP 5.04, HBA 4, HBD 0, PSA 56.26, QED 0.59
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CCCC4)cc3c2CCNCCCCc2cccnc2)c1
InChIKey: NTZZUGUKBHYDIN-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of GnRH-stimulated phosphatidylinositol (PI) hydrolysis in cloned chinese hamster ovary (CHO) cells expressing human GnRH receptor.
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 536.76, ALogP 6.9, HBA 3, HBD 2, PSA 61.02, QED 0.21
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1[C@H]([C@@H]1C=C(C)CCC1)O2)C(C)=CC(C)(C)N3
InChIKey: ZOUVODOOOFQPOC-QYBDOPJKSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of transcriptional activation in cells expressing progesterone receptor isoform B
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 401.55, ALogP 7.15, HBA 3, HBD 1, PSA 30.49, QED 0.54
Compound (SMILES): COc1ccc(/C=C/CCCCOc2ccc3c(=O)c4cc(C(=O)O)ccc4oc3c2CCC(=O)O)cc1
InChIKey: MTTBGOLFCYOWSV-GQCTYLIASA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: The antagonist activity measured as inhibition of LTB4 response in aggregation of neutrophils
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 516.55, ALogP 5.93, HBA 6, HBD 2, PSA 123.27, QED 0.18
Compound (SMILES): CC(C)(C)c1cnc(CSc2cnc(NC(=O)Cc3ccc(CNC(CO)CO)cc3)s2)o1
InChIKey: FDWQSLRDIBRKEI-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of Protein kinase C delta
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 490.65, ALogP 3.34, HBA 9, HBD 4, PSA 120.51, QED 0.3
Compound (SMILES): C[N+]1(C)CCN(c2ccccc2)CC1.[I-]
InChIKey: XFZJGFIKQCCLGK-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Binding affinity towards rat Nicotinic acetylcholine receptor alpha3-beta4 expressed in HEK293 cells using [3H]EB as radioligand
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 191.3, ALogP 1.58, HBA 1, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): CCN(C(=O)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccncc3)c2c1)C1CCCCC1
InChIKey: LHYYBCCLZPVGJL-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of GnRH-stimulated luteinizing hormone (LH) release in rat pituitary cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 550.79, ALogP 7.8, HBA 3, HBD 2, PSA 61.02, QED 0.18
Compound (SMILES): CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCS(=O)(=O)C(C)C
InChIKey: ANXBKJHIJWQCHH-DZUOILHNSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Inhibition against rat plasma renin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 647.84, ALogP 2.82, HBA 8, HBD 5, PSA 179.58, QED 0.17
Compound (SMILES): NC(=O)c1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CC1)CC3
InChIKey: YFSMHTBENRCTNZ-FBBABVLZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa 1 using [3H]-U-69,593 as radioligand in guinea pig brain membranes.
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 324.47, ALogP 3.25, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC(C)(C)C4)cc3c2CCNCCCCc2cccnc2)c1
InChIKey: CXWOZXQVEUVIRX-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of GnRH-stimulated phosphatidylinositol (PI) hydrolysis in cloned chinese hamster ovary (CHO) cells expressing human GnRH receptor.
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 550.79, ALogP 7.15, HBA 3, HBD 2, PSA 61.02, QED 0.2
Compound (SMILES): CCN(C(=O)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3cccnc3)c2c1)C1CCCCC1
InChIKey: VTPFXLXIVOMHJI-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of GnRH-stimulated luteinizing hormone (LH) release in rat pituitary cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 550.79, ALogP 7.8, HBA 3, HBD 2, PSA 61.02, QED 0.18
Compound (SMILES): CCN(CC)C(=O)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccc(O)cc3)c2c1
InChIKey: COGAYYBDLLKXGY-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition GnRH-stimulated luteinizing hormone (LH) release from rat pituitary cells
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 511.71, ALogP 6.79, HBA 3, HBD 3, PSA 68.36, QED 0.18
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIKey: SOAPXKSPJAZNGO-WDSKDSINSA-N
Target: N-acetylated-alpha-linked acidic dipeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q0
Assay: In vitro inhibitory activity against human Glutamate carboxypeptidase II by using fluorescent assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 320.25, ALogP -1.08, HBA 5, HBD 6, PSA 190.33, QED 0.29
Compound (SMILES): CCC(CC)(C(=O)N1C2CCC1CC2)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccncc3)c2c1
InChIKey: JZIPIPBPNKZXLP-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of GnRH-stimulated phosphatidylinositol (PI) hydrolysis in cloned chinese hamster ovary (CHO) cells expressing human GnRH receptor.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 590.86, ALogP 8.21, HBA 3, HBD 2, PSA 61.02, QED 0.15
Compound (SMILES): CCC(C)(C(=O)N1C2CCC1CC2)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccncc3)c2c1
InChIKey: DFWLMADCELWCJY-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of GnRH-stimulated phosphatidylinositol (PI) hydrolysis in cloned chinese hamster ovary (CHO) cells expressing human GnRH receptor.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 576.83, ALogP 7.82, HBA 3, HBD 2, PSA 61.02, QED 0.17
Compound (SMILES): CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(C)C
InChIKey: DZQUVALQGGELBO-LQWITFIISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against purified renin at a pH of 6.0.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 716.02, ALogP 6.18, HBA 7, HBD 3, PSA 126.43, QED 0.09
Compound (SMILES): CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: STRPKSLUAAKNIH-PJRHAEEISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against plasma renin at a pH of 7.4
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 631.9, ALogP 4.58, HBA 7, HBD 4, PSA 120.36, QED 0.17
Compound (SMILES): O=C(N[C@H](Cc1ccccc1)C(=O)O)c1ccc(-c2ccccc2)cc1
InChIKey: HWLNAJHPYNDARJ-HXUWFJFHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9 (concentration required for 50% inhibition of enzyme activity)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 345.4, ALogP 3.78, HBA 2, HBD 2, PSA 66.4, QED 0.71
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O
InChIKey: OAXIYDWDKICQCU-PVHODMMVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease -1
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 572.66, ALogP 2.76, HBA 6, HBD 4, PSA 144.91, QED 0.23
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: PMATZTZNYRCHOR-CGLBZJNRSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Mus musculus
UniProt: P04351
Assay: The compound was evaluated in vitro for the immunosuppressive activity in interleukin-2 by interleukin-2 reporter gene assay (IL2-RGA)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1202.63
Compound (SMILES): Nc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CC1)CC3
InChIKey: JUWFFFGTHLQORF-DFQSSKMNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa 1 using [3H]-U-69,593 as radioligand in guinea pig brain membranes.
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 296.46, ALogP 3.74, HBA 2, HBD 1, PSA 29.26, QED 0.84
Compound (SMILES): COc1ccc(/C=C/CCCCOc2ccc(C(=O)c3cccc(C(=O)O)c3)cc2CCC(=O)O)cc1
InChIKey: SYZSSLLFRVDRHL-QPJJXVBHSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of specific binding of [3H]LTB4 to Leukotriene B4 receptor in human neutrophils
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 502.56, ALogP 5.9, HBA 5, HBD 2, PSA 110.13, QED 0.21
Compound (SMILES): CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(N)cc13
InChIKey: CYPHSPITDGFDMD-USXIJHARSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa 1 using [3H]-U-69,593 as radioligand in guinea pig brain membranes.
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 256.39, ALogP 2.96, HBA 2, HBD 1, PSA 29.26, QED 0.72
Compound (SMILES): N#Cc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: SRPOCVPRBWPZFP-KSEOMHKRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa 1 using [3H]-U-69,593 as radioligand in guinea pig brain membranes.
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 320.48, ALogP 4.42, HBA 2, HBD 0, PSA 27.03, QED 0.81
Compound (SMILES): CNC(=O)[C@@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)[C@H](C)C(=O)NO
InChIKey: XDJHCLNLKWGZCM-IAOVAPTHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (Matrix metalloprotease-9)
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 393.48, ALogP 1.27, HBA 5, HBD 4, PSA 116.76, QED 0.35
Compound (SMILES): CNC(=O)[C@@H]1CCCCNC(=O)CO[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: PGWQPFWCLKSUIC-DYEKYZERSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (Matrix metalloprotease-9)
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 386.45, ALogP -0.93, HBA 6, HBD 5, PSA 145.86, QED 0.31
Compound (SMILES): O=C(/C=C/c1cccn1Cc1ccccc1)CC(=O)C(=O)O
InChIKey: PHOQCAGAUFCYHO-CMDGGOBGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of recombinant HIV1 integrase using 5'-end-labeled 21-mer double-stranded DNA as substrate after 60 mins by electrochemiluminescent plate-based assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 297.31, ALogP 2.16, HBA 4, HBD 1, PSA 76.37, QED 0.48
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: KKRYDPVDJYCEER-QEGGNFSNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The inhibitory concentration value was measured on Human renin at 100000 nM
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 543.71, ALogP 3.57, HBA 7, HBD 5, PSA 129.15, QED 0.28
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1cccc(N)c1
InChIKey: GZGGYQMNFMHDFI-HXUWFJFHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity for mu opioid receptor in guinea pig brain membranes; using 2 nM [3H]DAMGO as radioligand
Measurement: IC50 = 30.7 nM (pChEMBL 7.510000228881836)
Descriptors: MW 406.36, ALogP 4.41, HBA 3, HBD 1, PSA 49.57, QED 0.72
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1ccc(Cl)cc1
InChIKey: ZCILPXHVBKEIQK-MDZDMXLPSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase.
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 359.81, ALogP 3.29, HBA 5, HBD 0, PSA 65.37, QED 0.31
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1ccc(F)cc1
InChIKey: JYAXIESQUNGIMN-MDZDMXLPSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase.
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 343.35, ALogP 2.78, HBA 5, HBD 0, PSA 65.37, QED 0.32
Compound (SMILES): CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: DBBZYJFNVAEBCZ-PJRHAEEISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against purified renin at a pH of 7.4
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 632.88, ALogP 5.01, HBA 7, HBD 3, PSA 117.56, QED 0.18
Compound (SMILES): CCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: RNEYLZROBLYYGT-PMUGGPHNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against plasma renin at a pH of 7.4
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 618.86, ALogP 4.62, HBA 7, HBD 3, PSA 117.56, QED 0.21
Compound (SMILES): O=C1c2ccc(O)cc2[C@@]23CCCC[C@H]2[C@@H]1N(CCF)CC3
InChIKey: BXMPBRCWWSWXFY-QILLFSRXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa 1 using [3H]-U-69,593 as radioligand in guinea pig brain membranes.
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 303.38, ALogP 3.06, HBA 3, HBD 1, PSA 40.54, QED 0.91
Compound (SMILES): O=C1c2ccc(O)cc2[C@@]23CCCC[C@H]2[C@@H]1N(CCCF)CC3
InChIKey: LDUCOIQQNZJWTI-VDZJLULYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa 1 using [3H]-U-69,593 as radioligand in guinea pig brain membranes.
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 317.4, ALogP 3.45, HBA 3, HBD 1, PSA 40.54, QED 0.93
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(I)cc1
InChIKey: HELCSESNNDZLFM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 420.29, ALogP 3.69, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(C)C
InChIKey: OBBRBRRENXVFRT-LQWITFIISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against plasma renin at a pH of 7.4
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 715.03, ALogP 5.75, HBA 7, HBD 4, PSA 129.23, QED 0.08
Compound (SMILES): O=c1[nH]c(/C=C/c2ccccc2)nc2ccccc12
InChIKey: JDEJRLXMWUYMSS-ZHACJKMWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]NECA from Sprague-Dawley rat striatal membrane A2A adenosine receptor by scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 248.29, ALogP 3.09, HBA 2, HBD 1, PSA 45.75, QED 0.76
Compound (SMILES): CCN(C(=O)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccncc3)c2c1)C1CCCCCCC1
InChIKey: TZGAOWYHZPASDV-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of GnRH-stimulated phosphatidylinositol (PI) hydrolysis in cloned chinese hamster ovary (CHO) cells expressing human GnRH receptor.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 578.85, ALogP 8.58, HBA 3, HBD 2, PSA 61.02, QED 0.17
Compound (SMILES): NC(=O)c1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2=O)N(CC1CCC1)CC3
InChIKey: YKFDGWCTDGRKMH-LQBOVUBWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa 1 using [3H]-U-69,593 as radioligand in guinea pig brain membranes.
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 352.48, ALogP 3.28, HBA 3, HBD 1, PSA 63.4, QED 0.91
Compound (SMILES): Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: YSTAPDGDOHWKQR-CEWLAPEOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity against Opioid receptor kappa 1 in chinese Hamster Ovary (CHO) cell membranes was determined using [3H]U-69593 radioligand
Measurement: Ki = 0.079 nM (pChEMBL 10.100000381469727)
Descriptors: MW 311.47, ALogP 4.25, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CC1)CC3
InChIKey: NLBUEDSBXVNAPB-DFQSSKMNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa 1 using [3H]-U-69,593 as radioligand in guinea pig brain membranes.
Measurement: Ki = 0.034 nM (pChEMBL 10.470000267028809)
Descriptors: MW 297.44, ALogP 3.86, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)c(Cl)c1
InChIKey: PPHTXRNHTVLQED-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of AVP mediated activation of human vasopressin V2 receptor expressed in HEK293 cells
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 473.94, ALogP 6.05, HBA 3, HBD 1, PSA 54.34, QED 0.39