lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: IYDTWLIGTRMAPG-SSEXGKCCSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards Histamine H1 receptor of human membranes.
Measurement: Ki = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 511.67, ALogP 4.43, HBA 5, HBD 1, PSA 75.87, QED 0.3
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(C(=O)/C=C/c3ccc(OC)cc3)cc2)CC1
InChIKey: BYKHDCPMWIUHPJ-VGOFMYFVSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for the human Histamine H1 Receptor
Measurement: Ki = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 452.55, ALogP 4.13, HBA 6, HBD 0, PSA 68.31, QED 0.31
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)c3cnco3)CC2)cc1
InChIKey: XDXVWRAGPFLSNP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for the human Histamine H1 Receptor
Measurement: Ki = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 413.52, ALogP 3.66, HBA 6, HBD 0, PSA 75.88, QED 0.41
Compound (SMILES): Cc1ccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2SCCCSCC(=O)O)cc1
InChIKey: UDWOCRVBJNZFKS-MNYXPOPXSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Evaluated for its competitive binding affinity towards mouse Prostanoid EP2 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 424.58, ALogP 2.71, HBA 6, HBD 3, PSA 94.83, QED 0.37
Compound (SMILES): CC(C)=CCN1CCC2(CCCc3ccccc32)CC1
InChIKey: FZKJBLCZXHAPBD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro for the binding affinity against dopamine receptor D2 by using [3H](-)-sulpiride as radioligand in rat striatum.
Measurement: IC50 = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 269.43, ALogP 4.32, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): CCCCN1CCC2(CCCc3ccccc32)CC1
InChIKey: GWZNBTHONPZRPP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity for sigma receptor type 1 of guinea pig using [3H]ifenprodil or (+)-[3H]pentazocine radioligand
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 257.42, ALogP 4.16, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@](N)([C@H](C)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: OUOMLZAHOSXYHR-GYCJOSAFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotease-1.
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 434.5, ALogP 2.7, HBA 6, HBD 3, PSA 117.78, QED 0.41
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(C(=O)Cc3ccccc3)cc2)CC1
InChIKey: ZRYOOEBGABRJDU-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for the human Histamine H1 Receptor
Measurement: Ki = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 410.51, ALogP 3.66, HBA 5, HBD 0, PSA 59.08, QED 0.47
Compound (SMILES): C=C(C)C(=O)c1ccc(OCCCN2CCN(C(=O)OCC)CC2)cc1
InChIKey: OGLKHSQISDJZCG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for the human Histamine H1 Receptor
Measurement: Ki = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 360.45, ALogP 2.99, HBA 5, HBD 0, PSA 59.08, QED 0.41
Compound (SMILES): CCCC(=O)c1ccc(OCCCN2CCN(C(=O)OCC)CC2)cc1
InChIKey: KZBINGTZAGPLQP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for the human Histamine H1 Receptor
Measurement: Ki = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 362.47, ALogP 3.21, HBA 5, HBD 0, PSA 59.08, QED 0.5
Compound (SMILES): CC(=O)OC[C@@H]1N2C(=O)[C@H](Cl)[C@H]2S(=O)(=O)C1(C)C
InChIKey: DNKLOQMFCMRSQQ-ACLDMZEESA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Inhibition of porcine Pancreatic elastase with 10 min pre-incubation
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 295.74, ALogP -0.1, HBA 5, HBD 0, PSA 80.75, QED 0.4
Compound (SMILES): Cc1ccc(S(=O)(=O)O[C@H]2C(=O)N3[C@@H](C(=O)OCc4ccccc4)C(C)(C)S(=O)(=O)[C@H]23)cc1
InChIKey: DUGNTOIZHKXVCZ-CMKODMSKSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Inhibition of porcine Pancreatic elastase without pre-incubation
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 493.56, ALogP 1.56, HBA 8, HBD 0, PSA 124.12, QED 0.34
Compound (SMILES): CCCCCN(C)C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)[C@H](C(=O)O)C1
InChIKey: QVUHMMMHHKWADN-QFIPXVFZSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Inhibition of Angiotensin II receptor, type 2 in rat midbrain using [125I]-Sar1,Ile8 angiotensin II binding assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 452.56, ALogP 4.26, HBA 3, HBD 1, PSA 84.4, QED 0.64
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C3CCCc4oc(/C=C5/SC(=O)NC5=O)cc43)ccc21
InChIKey: KKABGOOTLHQIHG-HYARGMPZSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration for Retinoid X receptor alpha activity in CV-1 cells
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 435.59, ALogP 6.42, HBA 4, HBD 1, PSA 59.31, QED 0.55
Compound (SMILES): N=C(N)Nc1ccc(NC(=O)c2ccc(Cl)cc2O)cc1
InChIKey: YAHHRXJSFNSREE-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Activation of tissue plasminogen
Measurement: Ki > 95000 nM (pChEMBL 4.021999835968018)
Descriptors: MW 304.74, ALogP 2.6, HBA 3, HBD 5, PSA 111.23, QED 0.44
Compound (SMILES): COc1ccc(O)c(C(=O)Nc2ccc(NC(=N)N)cc2)c1
InChIKey: RRBAAJBNIJBAEA-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Activation of tissue plasminogen
Measurement: Ki > 95000 nM (pChEMBL 4.021999835968018)
Descriptors: MW 300.32, ALogP 1.96, HBA 4, HBD 5, PSA 120.46, QED 0.44
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@H]([C@H](NC(=O)OC(C)(C)C)C(=O)NO)C3=O)cc2)cc(C)n1
InChIKey: FGGOECPJNJCERE-RTWAWAEBSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotease-1.
Measurement: Ki = 2238 nM (pChEMBL 5.650000095367432)
Descriptors: MW 484.55, ALogP 3.03, HBA 7, HBD 3, PSA 130.09, QED 0.41
Compound (SMILES): N[C@@H](C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1)c1ccccc1
InChIKey: PIIKAHNRVYTSPK-HSZRJFAPSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards Histamine H1 receptor of human membranes.
Measurement: Ki = 4570.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 421.54, ALogP 2.89, HBA 5, HBD 1, PSA 75.87, QED 0.5
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: YTIOGZLHYJDYTK-VFFRCKCKSA-N
Target: Gastricsin (SINGLE PROTEIN), Homo sapiens
UniProt: P20142
Assay: Binding affinity against human gastricsin
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 636.86, ALogP 2.05, HBA 7, HBD 5, PSA 157.3, QED 0.16
Compound (SMILES): COc1ccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2SCCCSCC(=O)O)cc1
InChIKey: AZYKMZOJGGSIIB-DXWQYRMGSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Evaluated for its competitive binding affinity towards mouse Prostanoid EP2 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 440.58, ALogP 2.41, HBA 7, HBD 3, PSA 104.06, QED 0.34
Compound (SMILES): COc1cccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2SCCCSCC(=O)O)c1
InChIKey: FVUMVRZMKJTVOG-SXHXOKGWSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Evaluated for its competitive binding affinity towards mouse Prostanoid EP2 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 440.58, ALogP 2.41, HBA 7, HBD 3, PSA 104.06, QED 0.34
Compound (SMILES): Fc1ccc2c(c1)nc(N1CCNCC1)n2Cc1ccccc1
InChIKey: MMIDVSOIHUMUKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity was evaluated in vitro by displacement of [3H]ketanserin from 5-hydroxytryptamine 2A receptor on rat cortical membrane
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 310.38, ALogP 2.63, HBA 4, HBD 1, PSA 33.09, QED 0.81
Compound (SMILES): CC1(C)CC2(CC(C)(C)c3cc(Br)c(O)cc32)c2cc(O)c(Br)cc21
InChIKey: CIJFECHCVAAGIQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of strand -transfer (ST) activity in the presence of Mn2+
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 466.21, ALogP 6.27, HBA 2, HBD 2, PSA 40.46, QED 0.48
Compound (SMILES): CCC[C@H](C(=O)NO)[C@@]1(N)CCN(c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1=O
InChIKey: JTEKRZIXTMGGJR-GJZUVCINSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotease-1.
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 462.55, ALogP 3.48, HBA 6, HBD 3, PSA 117.78, QED 0.35
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1SCCSCCC(=O)O
InChIKey: RCGYQAZHHZBXTR-LKUXFXEPSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Evaluated for its competitive binding affinity towards mouse Prostanoid EP2 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 390.57, ALogP 2.74, HBA 6, HBD 3, PSA 94.83, QED 0.33
Compound (SMILES): CC(C)N[C@H](C)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: WUAKHYKTJKHZOM-GOSISDBHSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards Histamine H1 receptor of human membranes.
Measurement: Ki = 46773.51 nM (pChEMBL 4.329999923706055)
Descriptors: MW 401.55, ALogP 2.58, HBA 5, HBD 1, PSA 61.88, QED 0.48
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CSCCSCC(=O)O
InChIKey: TYOKLUCZRWRWLV-BRDXMMLSSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Evaluated for its competitive binding affinity towards mouse Prostanoid EP2 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 390.57, ALogP 2.6, HBA 6, HBD 3, PSA 94.83, QED 0.33
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1SCCCOCC(=O)O
InChIKey: UWFCXHGOHSCEDY-XPLDUGHQSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Evaluated for its competitive binding affinity towards mouse Prostanoid EP2 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 374.5, ALogP 2.03, HBA 6, HBD 3, PSA 104.06, QED 0.33
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1SCCCCCC(=O)O
InChIKey: XPMFBRQXMYFOPC-JGEMWAQNSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Evaluated for its competitive binding affinity towards mouse Prostanoid EP3 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 372.53, ALogP 3.18, HBA 5, HBD 3, PSA 94.83, QED 0.34
Compound (SMILES): N[C@H](Cc1ccc(O)cc1)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: USVPOSBOAJRHOO-XMMPIXPASA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards Histamine H1 receptor of human membranes.
Measurement: Ki = 9772.37 nM (pChEMBL 5.010000228881836)
Descriptors: MW 451.57, ALogP 2.47, HBA 6, HBD 2, PSA 96.1, QED 0.43
Compound (SMILES): CC(C)=CCCN1CCC(NC(=O)[C@](O)(c2ccccc2)C2CCCC2)CC1
InChIKey: YECZUVJTDYORCB-DEOSSOPVSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M1 expressed in CHO cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 384.56, ALogP 4, HBA 3, HBD 2, PSA 52.57, QED 0.7
Compound (SMILES): Cc1ccc(S(=O)(=O)O[C@H]2C(=O)N3[C@@H](C(=O)OCOC(=O)C(C)(C)C)C(C)(C)S(=O)(=O)[C@H]23)cc1
InChIKey: NEQGXTDPLDHZMS-YQQAZPJKSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Inhibition of porcine Pancreatic elastase with 10 min pre-incubation
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 517.58, ALogP 0.9, HBA 10, HBD 0, PSA 150.42, QED 0.23
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: NQVNEFLFZVEJSK-RUZDIDTESA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards Histamine H1 receptor of human membranes.
Measurement: Ki = 13489.63 nM (pChEMBL 4.869999885559082)
Descriptors: MW 449.6, ALogP 3.02, HBA 5, HBD 1, PSA 61.88, QED 0.42
Compound (SMILES): CNCC(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: SJQFNVCRPKMBTI-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards Histamine H1 receptor of human membranes.
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 359.47, ALogP 1.41, HBA 5, HBD 1, PSA 61.88, QED 0.53
Compound (SMILES): N[C@H](CC1CCCCC1)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: SIFNBTNSQZZNNX-XMMPIXPASA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards Histamine H1 receptor of human membranes.
Measurement: Ki = 14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 441.62, ALogP 3.49, HBA 5, HBD 1, PSA 75.87, QED 0.44
Compound (SMILES): CN1CCN(c2nc3ccccc3c3c2oc2ccccc23)CC1
InChIKey: AXXBKGLWQLKREC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity to 5-hydroxytryptamine 2A receptor from rat cortex assayed using [3H]ketanserin as radioligand.
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 317.39, ALogP 3.89, HBA 4, HBD 0, PSA 32.51, QED 0.53
Compound (SMILES): COc1ccc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)cc1C
InChIKey: QEKGGRXXFXFZAV-SANMLTNESA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Compound was evaluated for inhibition of Angiotensin II receptor, type 2 in rat midbrain AT2 assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 495.58, ALogP 4.42, HBA 5, HBD 1, PSA 84.66, QED 0.41
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C3CCCc4oc(C(=O)O)cc43)ccc21
InChIKey: ORVWRLJXZZBPEJ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration for Retinoid X receptor alpha activity in CV-1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.47, ALogP 5.8, HBA 2, HBD 1, PSA 50.44, QED 0.74
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C3CCCc4sc(CCC(=O)O)cc43)ccc21
InChIKey: DZGIOQCOHRMFAU-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration for Retinoid X receptor alpha activity in CV-1 cells
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 396.6, ALogP 6.58, HBA 2, HBD 1, PSA 37.3, QED 0.63
Compound (SMILES): N[C@@H](C(=O)O)C1Cc2ccccc2C1
InChIKey: GUDHMDVRURNAHL-SNVBAGLBSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards Histamine H1 receptor of human membranes.
Measurement: Ki = 10715.19 nM (pChEMBL 4.96999979019165)
Descriptors: MW 191.23, ALogP 0.81, HBA 2, HBD 2, PSA 63.32, QED 0.73
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(C(=O)CC(C)C)cc2)CC1
InChIKey: LESFXMYDPQCDFJ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for the human Histamine H1 Receptor
Measurement: Ki = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 376.5, ALogP 3.46, HBA 5, HBD 0, PSA 59.08, QED 0.49
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@@]([C@H](C)C(=O)NO)(N(C)C)C3=O)cc2)c2ccccc2n1
InChIKey: VQXXXMXDXGETFY-DWXRJYCRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotease-1.
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 462.55, ALogP 3.3, HBA 6, HBD 2, PSA 95, QED 0.41
Compound (SMILES): N=C(N)Nc1ccc(NC(=O)c2cc3cc4ccccc4cc3c(I)c2O)cn1
InChIKey: RCGIEIQNALTNJQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of coagulation factor X
Measurement: Ki = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 497.3, ALogP 4.26, HBA 4, HBD 5, PSA 124.12, QED 0.13
Compound (SMILES): N=C(N)Nc1ccc(NC(=O)c2cc3cc4ccccc4cc3c(Br)c2O)cn1
InChIKey: ZYUQYRYRZFMDJK-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki > 75000 nM (pChEMBL 4.125)
Descriptors: MW 450.3, ALogP 4.41, HBA 4, HBD 5, PSA 124.12, QED 0.18
Compound (SMILES): N=C(N)Nc1ccc(NC(=O)c2cc3cc4ccccc4cc3cc2O)cn1
InChIKey: MQAWKKFGLSLALH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of coagulation factor X
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 371.4, ALogP 3.65, HBA 4, HBD 5, PSA 124.12, QED 0.21
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(C(=O)C3CCCCC3)cc2)CC1
InChIKey: CFANDXVYVGVAJZ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for the human Histamine H1 Receptor
Measurement: Ki = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 402.54, ALogP 3.99, HBA 5, HBD 0, PSA 59.08, QED 0.49
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: YYEJTQDGUKFSBP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for the human Histamine H1 Receptor
Measurement: Ki = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 360.45, ALogP 2.82, HBA 5, HBD 0, PSA 59.08, QED 0.53
Compound (SMILES): CCCCCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)OCC)CC2)cc1
InChIKey: LSVDVSGWHKKGEU-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for the human Histamine H1 Receptor
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 432.61, ALogP 5.16, HBA 5, HBD 0, PSA 59.08, QED 0.3
Compound (SMILES): CC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)[C@H](OS(C)(=O)=O)[C@H]2S1(=O)=O
InChIKey: VTFMQNWEFOVHGD-SGMGOOAPSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Inhibition of porcine Pancreatic elastase with 10 min pre-incubation
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 417.46, ALogP -0.18, HBA 8, HBD 0, PSA 124.12, QED 0.37
Compound (SMILES): COc1c(O)c(C(=O)Nc2ccc(NC(=N)N)cc2)cc2cc3ccccc3cc12
InChIKey: CWHFSSWDHIQFGD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of coagulation factor X
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 400.44, ALogP 4.26, HBA 4, HBD 5, PSA 120.46, QED 0.2
Compound (SMILES): N=C(N)Nc1ccc(NC(=O)c2cc3cc4ccccc4cc3c(I)c2O)cc1
InChIKey: CMNQRWIDOWCLAC-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Activation of tissue plasminogen
Measurement: Ki > 95000 nM (pChEMBL 4.021999835968018)
Descriptors: MW 496.31, ALogP 4.86, HBA 3, HBD 5, PSA 111.23, QED 0.12
Compound (SMILES): N=C(N)Nc1ccc(NC(=O)c2cc3cc4ccccc4cc3c(Br)c2O)cc1
InChIKey: JHJNAYDSHWDOOX-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Activation of tissue plasminogen
Measurement: Ki > 95000 nM (pChEMBL 4.021999835968018)
Descriptors: MW 449.31, ALogP 5.02, HBA 3, HBD 5, PSA 111.23, QED 0.17
Compound (SMILES): Cc1cc(I)c(O)c(C(=O)Nc2ccc(NC(=N)N)cc2)c1
InChIKey: JJQSAOKOKMOWPQ-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki > 75000 nM (pChEMBL 4.125)
Descriptors: MW 410.21, ALogP 2.86, HBA 3, HBD 5, PSA 111.23, QED 0.3
Compound (SMILES): Cc1cc(=O)n(CC(=O)O)c2ccccc12
InChIKey: VKKWCKNFSMMXJZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of crude aldose reductase of rat lens
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 217.22, ALogP 1.39, HBA 3, HBD 1, PSA 59.3, QED 0.83
Compound (SMILES): N=C(N)Nc1ccc(NC(=O)c2cc3cc4ccccc4cc3cc2O)cc1
InChIKey: JXBBNZJGCYLUFM-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Activation of tissue plasminogen
Measurement: Ki > 95000 nM (pChEMBL 4.021999835968018)
Descriptors: MW 370.41, ALogP 4.26, HBA 3, HBD 5, PSA 111.23, QED 0.21
Compound (SMILES): N=C(N)Nc1ccc(NC(=O)c2cccc(-c3ccccc3)c2O)cc1
InChIKey: OFKBBMJLIRQERB-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Activation of tissue plasminogen
Measurement: Ki > 95000 nM (pChEMBL 4.021999835968018)
Descriptors: MW 346.39, ALogP 3.62, HBA 3, HBD 5, PSA 111.23, QED 0.37
Compound (SMILES): CC(C)(C)c1oc2ccccc2c1SC1=C(O)OC(CCc2ccccc2)(c2ccccc2)CC1=O
InChIKey: DVVNYBYVRSUJIP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity was evaluated against human immunodeficiency virus type 1(HIV-1) protease at pH 6.2
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 498.64, ALogP 8.07, HBA 5, HBD 1, PSA 59.67, QED 0.29
Compound (SMILES): CCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)C(C(=O)O)C1
InChIKey: OCZZSQRGBFEJLE-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Inhibition of Angiotensin II receptor, type 2 in rat midbrain using [125I]-Sar1,Ile8 angiotensin II binding assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 508.66, ALogP 5.82, HBA 3, HBD 1, PSA 84.4, QED 0.39
Compound (SMILES): CC(C)c1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O
InChIKey: IWXNYAIICFKCTM-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human Platelet assessed as reduction in 22Na+ uptake
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 283.35, ALogP 0.63, HBA 3, HBD 2, PSA 115.61, QED 0.62
Compound (SMILES): CS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1N1CCCCC1
InChIKey: WITSYJHGEIZBQU-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human Platelet assessed as reduction in 22Na+ uptake
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 324.41, ALogP 0.49, HBA 4, HBD 2, PSA 118.85, QED 0.62
Compound (SMILES): Cn1c(SSc2c(C(=O)Nc3ccccc3)c3cc(O)ccc3n2C)c(C(=O)Nc2ccccc2)c2cc(O)ccc21
InChIKey: IWMOCSLVFAOWEJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of tyrosine phosphorylation activity of the pp60v-src tyrosine kinase, protein from v-src baculovirus-infected insect cells
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 594.72, ALogP 7.39, HBA 8, HBD 4, PSA 108.52, QED 0.14
Compound (SMILES): Cn1c(SSc2c(C(=O)Nc3ccccc3)c3cccc(Cl)c3n2C)c(C(=O)Nc2ccccc2)c2cccc(Cl)c21
InChIKey: XXZKVHUDQGDVAB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of tyrosine phosphorylation activity of the pp60v-src tyrosine kinase, protein from v-src baculovirus-infected insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 631.61, ALogP 9.28, HBA 6, HBD 2, PSA 68.06, QED 0.17
Compound (SMILES): Cn1c(SSc2c(C(=O)Nc3ccccc3)c3ccc(O)cc3n2C)c(C(=O)Nc2ccccc2)c2ccc(O)cc21
InChIKey: KGVFYDBDTHRCJU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of tyrosine phosphorylation activity of the pp60v-src tyrosine kinase, protein from v-src baculovirus-infected insect cells
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 594.72, ALogP 7.39, HBA 8, HBD 4, PSA 108.52, QED 0.14
Compound (SMILES): CC(=O)Oc1ccc2c(C(=O)Nc3ccccc3)c(SSc3c(C(=O)Nc4ccccc4)c4ccc(OC(C)=O)cc4n3C)n(C)c2c1
InChIKey: YEPYWZKAUTZXSJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of tyrosine phosphorylation activity of the pp60v-src tyrosine kinase, protein from v-src baculovirus-infected insect cells
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 678.79, ALogP 7.82, HBA 10, HBD 2, PSA 120.66, QED 0.09
Compound (SMILES): COc1ccc([P@@](=O)(OCCC(F)(F)F)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1
InChIKey: SLHHOJZYTMNFRR-WTPASJBYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory constant against recombinant human stromelysin-1 (Matrix metalloprotease-3)
Measurement: Ki > 650 nM (pChEMBL 6.186999797821045)
Descriptors: MW 458.37, ALogP 3.41, HBA 5, HBD 2, PSA 88.1, QED 0.38
Compound (SMILES): CCOP(=O)(N[C@H](CCC(=O)NCCc1ccccc1)C(=O)NO)c1ccc(OC)cc1
InChIKey: IPBVPRHDESNKFG-FTHRPBJHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human matrix metalloprotease-1
Measurement: Ki = 40.4 nM (pChEMBL 7.389999866485596)
Descriptors: MW 463.47, ALogP 2.15, HBA 6, HBD 4, PSA 125.99, QED 0.2
Compound (SMILES): CC(C)[C@]1(CCc2ccc(O)cc2)CC(=O)C(Sc2sc3ccccc3c2C(C)(C)C)=C(O)O1
InChIKey: ZQKACQVOBUUWNB-NDEPHWFRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity was evaluated against human immunodeficiency virus type 1(HIV-1) protease at pH 4.7
Measurement: Ki < 0.1 nM (pChEMBL 10)
Descriptors: MW 496.69, ALogP 7.74, HBA 6, HBD 2, PSA 66.76, QED 0.37
Compound (SMILES): CCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)[C@@H](C(=O)O)C1
InChIKey: OCZZSQRGBFEJLE-AREMUKBSSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Inhibition of Angiotensin II receptor, type 1 in rabbit aorta using [125I-Sar1,Ile8] angiotensin II binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.66, ALogP 5.82, HBA 3, HBD 1, PSA 84.4, QED 0.39
Compound (SMILES): CC(C)CC1([C@@H](O)C/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2C/C=C\CCCC(=O)O)CCC1
InChIKey: SREKTZDGSCHVQR-IBWPONPFSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Binding affinity towards mouse Prostanoid EP2 receptor expressed in CHO cells.
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 406.56, ALogP 4.28, HBA 4, HBD 3, PSA 94.83, QED 0.33
Compound (SMILES): COC(=O)N[C@H](C(=O)NO)[C@H]1CCN(c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1=O
InChIKey: SBXPRGGYMRGODQ-IRLDBZIGSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotease-1.
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 478.51, ALogP 2.71, HBA 7, HBD 3, PSA 130.09, QED 0.35
Compound (SMILES): CCO[P@@](=O)(c1ccc(OC)cc1)N1Cc2ccccc2C[C@@H]1C(=O)NO
InChIKey: RBLCSCFFNCADJO-CLYVBNDRSA-N
Target: Amphiregulin (SINGLE PROTEIN), Homo sapiens
UniProt: P15514
Assay: In vitro amphiregulin shedding inhibition
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 390.38, ALogP 2.48, HBA 5, HBD 2, PSA 88.1, QED 0.45
Compound (SMILES): COC(=O)C1C(c2ccc([N+](=O)[O-])cc2)CC2CCC1N2C
InChIKey: JWBRJGZNZCKAEB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Bos taurus
UniProt: P27922
Assay: Competitive inhibition against [3H]cocaine binding to cocaine receptor in bovine striatal tissue
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 304.35, ALogP 2.33, HBA 5, HBD 0, PSA 72.68, QED 0.49
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)N1CCOCC1
InChIKey: DFJFFIIAHYRMCJ-STVCLKQXSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of Bovine Cathepsin D
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 720.96, ALogP 1.98, HBA 10, HBD 5, PSA 187.42, QED 0.19
Compound (SMILES): CCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)[C@H](C(=O)OC)C1
InChIKey: QTFPSEPXCICCQA-MHZLTWQESA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Inhibition of Angiotensin II receptor, type 2 in rat midbrain using [125I]-Sar1,Ile8 angiotensin II binding assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 522.69, ALogP 5.91, HBA 4, HBD 0, PSA 73.4, QED 0.27
Compound (SMILES): CN(C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)[C@H](C(=O)O)C1)c1ccccc1
InChIKey: NKRVNJFXMSBSDF-QHCPKHFHSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Inhibition of Angiotensin II receptor, type 2 in rat midbrain using [125I]-Sar1,Ile8 angiotensin II binding assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 458.52, ALogP 4.27, HBA 3, HBD 1, PSA 84.4, QED 0.63
Compound (SMILES): O=C(N1CCN(C(=O)N(c2ccccc2)c2ccccc2)CC1)N(c1ccccc1)c1ccccc1
InChIKey: NGYTWXMTJVOFHC-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Inhibition of Angiotensin II receptor, type 2 in rat midbrain using [125I]-Sar1,Ile8 angiotensin II binding assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 476.58, ALogP 6.52, HBA 2, HBD 0, PSA 47.1, QED 0.34
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@](N)(CC(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: LZYMCZBJTXXZLJ-QHCPKHFHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotease-1.
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 420.47, ALogP 2.45, HBA 6, HBD 3, PSA 117.78, QED 0.42
Compound (SMILES): Cc1cc(=O)[nH]c2ccccc12
InChIKey: APLVPBUBDFWWAD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 159.19, ALogP 1.84, HBA 1, HBD 1, PSA 32.86, QED 0.62
Compound (SMILES): CN(CC1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2)c1ccccc1
InChIKey: FQCPNKOAAITTSG-UHFFFAOYSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibitory activity against caspase-2
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 399.47, ALogP 2.11, HBA 5, HBD 1, PSA 86.79, QED 0.78
Compound (SMILES): CCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(CCCCC)CCCCC)[C@H](C(=O)O)C1
InChIKey: ARVXIHZWEMWLIT-DEOSSOPVSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Inhibition of Angiotensin II receptor, type 2 in rat midbrain using [125I]-Sar1,Ile8 angiotensin II binding assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 496.74, ALogP 5.66, HBA 3, HBD 1, PSA 84.4, QED 0.26
Compound (SMILES): CCCC1([C@@H](O)C/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2C/C=C\CCCC(=O)O)CCC1
InChIKey: HJVBXPOYFHMZAS-YYEGTTEGSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Binding affinity towards mouse Prostanoid EP2 receptor expressed in CHO cells.
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 392.54, ALogP 4.03, HBA 4, HBD 3, PSA 94.83, QED 0.34
Compound (SMILES): CCC1([C@@H](O)C/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2C/C=C\CCCC(=O)O)CCC1
InChIKey: IQROZTCDGGUBKB-YJCCYYOKSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Binding affinity towards mouse Prostanoid EP2 receptor expressed in CHO cells.
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 378.51, ALogP 3.64, HBA 4, HBD 3, PSA 94.83, QED 0.38
Compound (SMILES): CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@H](OS(C)(=O)=O)[C@H]2S(=O)(=O)C1(C)C
InChIKey: TWBDJKCUUMEVBV-ATZCPNFKSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Inhibition of porcine Pancreatic elastase with 10 min pre-incubation
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 441.48, ALogP -0.83, HBA 10, HBD 0, PSA 150.42, QED 0.23
Compound (SMILES): N=C(N)c1cc2c(I)cccc2s1
InChIKey: YERQOXAYAFWFEJ-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 302.14, ALogP 2.79, HBA 2, HBD 2, PSA 49.87, QED 0.47
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc21
InChIKey: KRWGZAGTABTYNO-UHFFFAOYSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibitory activity against caspase-2
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 282.25, ALogP 2.32, HBA 4, HBD 0, PSA 80.52, QED 0.49
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2
InChIKey: SLQMNVJNDYLJSF-VIFPVBQESA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase 1
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 324.36, ALogP 0.62, HBA 5, HBD 1, PSA 92.78, QED 0.82
Compound (SMILES): CCCCC[C@@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O
InChIKey: XEYBRNLFEZDVAW-GKEZHNTDSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Binding affinity towards mouse Prostanoid EP2 receptor expressed in CHO cells.
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 352.47, ALogP 3.25, HBA 4, HBD 3, PSA 94.83, QED 0.37
Compound (SMILES): CCCC1([C@@H](O)C/C=C/C2[C@H](O)CC(=O)[C@@H]2CCCCCCC(=O)O)CCC1
InChIKey: PAYNQYXOKJDXAV-PMHJYTGQSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Binding affinity towards mouse Prostanoid EP2 receptor expressed in CHO cells.
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 394.55, ALogP 4.26, HBA 4, HBD 3, PSA 94.83, QED 0.32
Compound (SMILES): CN1C(=O)C(=O)c2cc([N+](=O)[O-])ccc21
InChIKey: JPTDPTOWOMFBRY-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against caspase-1
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 206.16, ALogP 0.75, HBA 4, HBD 0, PSA 80.52, QED 0.39
Compound (SMILES): CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)c1ccc2ccccc2c1
InChIKey: BWGUINYTRHIFSE-NDUHVBCRSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: 50% effective concentration required to inhibit Human Rhinovirus 2 Protease 3C
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 380.44, ALogP 2.58, HBA 4, HBD 2, PSA 84.5, QED 0.57
Compound (SMILES): N=C(N)Nc1ccc(NC(=O)c2cccc(Cl)c2O)cc1
InChIKey: GCOGSDSAQCQNPW-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Activation of tissue plasminogen
Measurement: Ki = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 304.74, ALogP 2.6, HBA 3, HBD 5, PSA 111.23, QED 0.44
Compound (SMILES): Cc1cc(I)c(O)c(C(=O)Nc2ccc(C(=N)N)cc2)c1
InChIKey: JECHDKUWRBFZLB-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Activation of plasminogen
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 395.2, ALogP 2.84, HBA 3, HBD 4, PSA 99.2, QED 0.37
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)N3CCCC3)cc2C1=O
InChIKey: QKCWUYHXHMXOLG-UHFFFAOYSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibitory activity against caspase-2
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 280.31, ALogP 0.61, HBA 4, HBD 1, PSA 83.55, QED 0.8
Compound (SMILES): CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)C1=Cc2cc(Br)ccc2OC1
InChIKey: LXYHWLQXGQTDSR-HMBFSZGFSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: 50% effective concentration required to inhibit Human Rhinovirus 10 Protease 3C
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 463.33, ALogP 2.36, HBA 5, HBD 2, PSA 93.73, QED 0.48
Compound (SMILES): CCCC1([C@@H](O)C/C=C/C2[C@H](O)CC(=O)[C@@H]2C/C=C/CCCC(=O)O)CCC1
InChIKey: HJVBXPOYFHMZAS-DXLHXWNHSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Binding affinity towards mouse Prostanoid EP2 receptor expressed in CHO cells.
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 392.54, ALogP 4.03, HBA 4, HBD 3, PSA 94.83, QED 0.34
Compound (SMILES): CC[C@@H](N)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: JOFVFDZMGRFHQG-LJQANCHMSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards Histamine H1 receptor of human membranes.
Measurement: Ki = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 373.5, ALogP 1.93, HBA 5, HBD 1, PSA 75.87, QED 0.53
Compound (SMILES): CC(=O)Oc1cccc2c(C(=O)Nc3ccccc3)c(SSc3c(C(=O)Nc4ccccc4)c4cccc(OC(C)=O)c4n3C)n(C)c12
InChIKey: LJJMQOMCMBZYNH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of tyrosine phosphorylation activity of the pp60v-src tyrosine kinase, protein from v-src baculovirus-infected insect cells
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 678.79, ALogP 7.82, HBA 10, HBD 2, PSA 120.66, QED 0.09
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(CC(C)C)CC2)cc1
InChIKey: NMTPIRAMYOPHIO-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for the human Histamine H1 Receptor
Measurement: Ki = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 374.57, ALogP 4.49, HBA 4, HBD 0, PSA 32.78, QED 0.4
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@H]([C@H](N)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: DCPYFXNPRQTWHH-CTNGQTDRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotease-1.
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 420.47, ALogP 2.31, HBA 6, HBD 3, PSA 117.78, QED 0.42
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@H]([C@@H](C(=O)NO)N4CCCC4)C3=O)cc2)c2ccccc2n1
InChIKey: FDOUDYUDNHWREP-NOZRDPDXSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotease-1.
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 474.56, ALogP 3.44, HBA 6, HBD 2, PSA 95, QED 0.4
Compound (SMILES): Fc1ccc(-c2cncc(CN3CCN(c4cnccn4)CC3)c2)cc1
InChIKey: WVEQYQHSBOYABA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to cloned human Dopamine receptor D3 expressed in CHO cells by [3H]spiperone displacement.
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 349.41, ALogP 3, HBA 5, HBD 0, PSA 45.15, QED 0.72
Compound (SMILES): CSc1c(C(=O)Nc2ccccc2)c2ccccc2n1C
InChIKey: NSWAGYPTXMCALG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of tyrosine phosphorylation activity of the pp60v-src tyrosine kinase, protein from v-src baculovirus-infected insect cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 296.39, ALogP 4.15, HBA 3, HBD 1, PSA 34.03, QED 0.74
Compound (SMILES): Fc1ccc(-c2cncc(CN3CCN(c4ccccc4)CC3)c2)cc1
InChIKey: OCWWFSWSVBBJST-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to cloned human Dopamine receptor D3 expressed in CHO cells by [3H]spiperone displacement.
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 347.44, ALogP 4.21, HBA 3, HBD 0, PSA 19.37, QED 0.7
Compound (SMILES): c1cnc(N2CCN(Cc3cccc4c3Cc3ccccc3-4)CC2)nc1
InChIKey: SRKMMWQNEAUSLE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to cloned human Dopamine receptor D3 expressed in CHO cells by [3H]spiperone displacement.
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 342.45, ALogP 3.37, HBA 4, HBD 0, PSA 32.26, QED 0.57
Compound (SMILES): Fc1ccc(-c2cncc(CN3CCN(c4ncccn4)CC3)c2)cc1
InChIKey: CQTUBBGJACSDPZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to cloned human Dopamine receptor D3 expressed in CHO cells by [3H]spiperone displacement.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 349.41, ALogP 3, HBA 5, HBD 0, PSA 45.15, QED 0.72
Compound (SMILES): Fc1ccc(-c2cncc(CN3CCN(c4ccccc4F)CC3)c2)cc1
InChIKey: YQZMYCFYXGYDEA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to cloned human Dopamine receptor D3 expressed in CHO cells by [3H]spiperone displacement.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 365.43, ALogP 4.35, HBA 3, HBD 0, PSA 19.37, QED 0.69
Compound (SMILES): COc1cccc2c(C(=O)Nc3ccccc3)c(SSc3c(C(=O)Nc4ccccc4)c4cccc(OC)c4n3C)n(C)c12
InChIKey: AHAJMDDSMVHMGD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of tyrosine phosphorylation activity of the pp60v-src tyrosine kinase, protein from v-src baculovirus-infected insect cells
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 622.77, ALogP 7.99, HBA 8, HBD 2, PSA 86.52, QED 0.16
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(CCCC)CC2)cc1
InChIKey: CWMROIPYLYIONF-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for the human Histamine H1 Receptor
Measurement: Ki = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 374.57, ALogP 4.64, HBA 4, HBD 0, PSA 32.78, QED 0.37
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(CC3CC3)CC2)cc1
InChIKey: XWOZMTAARRXLLU-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for the human Histamine H1 Receptor
Measurement: Ki = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 372.55, ALogP 4.25, HBA 4, HBD 0, PSA 32.78, QED 0.41
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)c3cccn3C)CC2)cc1
InChIKey: CJXQVUBYAQWRHD-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for the human Histamine H1 Receptor
Measurement: Ki = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 425.57, ALogP 4.02, HBA 5, HBD 0, PSA 54.78, QED 0.4
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)c3occc3C)CC2)cc1
InChIKey: KUPWVSPABUWQQB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for the human Histamine H1 Receptor
Measurement: Ki = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 426.56, ALogP 4.58, HBA 5, HBD 0, PSA 62.99, QED 0.39
Compound (SMILES): C[C@@H]([C@H]1CCN(c2ccc(OCc3ccccc3)cc2)C1=O)N(O)C=O
InChIKey: VJDIWGRVXNTKIX-HNAYVOBHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotease-1.
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 354.41, ALogP 2.85, HBA 4, HBD 1, PSA 70.08, QED 0.47
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: GZGINHDPANJTJY-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for the human Histamine H1 Receptor
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 412.53, ALogP 4.27, HBA 5, HBD 0, PSA 62.99, QED 0.41
Compound (SMILES): Fc1cccc(-c2cccc(CN3CCN(c4ncccn4)CC3)c2)c1
InChIKey: HSIMYBORWJJPOY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to cloned human Dopamine receptor D3 expressed in CHO cells by [3H]spiperone displacement.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 348.42, ALogP 3.6, HBA 4, HBD 0, PSA 32.26, QED 0.72
Compound (SMILES): Cc1cccc2c(C(=O)Nc3ccccc3)c(SSc3c(C(=O)Nc4ccccc4)c4cccc(C)c4n3C)n(C)c12
InChIKey: YZZFXHMKRBCTSB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of tyrosine phosphorylation activity of the pp60v-src tyrosine kinase, protein from v-src baculovirus-infected insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 590.77, ALogP 8.59, HBA 6, HBD 2, PSA 68.06, QED 0.18
Compound (SMILES): Cn1c(SSc2ccccc2)c(C(=O)Nc2ccccc2)c2ccccc21
InChIKey: ULDPDJYUQOVMMM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of tyrosine phosphorylation activity of the pp60v-src tyrosine kinase, protein from v-src baculovirus-infected insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.53, ALogP 6.23, HBA 4, HBD 1, PSA 34.03, QED 0.41
Compound (SMILES): Fc1ccc(-c2cncc(CN3CCN(c4ccc(F)cc4)CC3)c2)cc1
InChIKey: INZGZBABHYINRR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to cloned human Dopamine receptor D3 expressed in CHO cells by [3H]spiperone displacement.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 365.43, ALogP 4.35, HBA 3, HBD 0, PSA 19.37, QED 0.69
Compound (SMILES): CCn1c(N2CCNCC2)nc2ccccc21
InChIKey: LQERTCSWJVMEIY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity was evaluated in vitro by displacement of [3H]ketanserin from 5-hydroxytryptamine 2A receptor on rat cortical membrane
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 230.31, ALogP 1.47, HBA 4, HBD 1, PSA 33.09, QED 0.85
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(CCC)CC2)cc1
InChIKey: YNNQILILZIBLOF-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for the human Histamine H1 Receptor
Measurement: Ki = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 360.54, ALogP 4.25, HBA 4, HBD 0, PSA 32.78, QED 0.41
Compound (SMILES): Cc1cccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2SCCCSCC(=O)O)c1
InChIKey: YBAUCGTYXKRKDX-VRDFFRDUSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Evaluated for its competitive binding affinity towards mouse Prostanoid EP2 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 424.58, ALogP 2.71, HBA 6, HBD 3, PSA 94.83, QED 0.37
Compound (SMILES): Cc1ccccc1C[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1SCCCSCC(=O)O
InChIKey: XOFHGQOZQJBUFN-MNYXPOPXSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Evaluated for its competitive binding affinity towards mouse Prostanoid EP2 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 424.58, ALogP 2.71, HBA 6, HBD 3, PSA 94.83, QED 0.37