lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)CC2CC(N)=O)cc1
InChIKey: PSNSLGQPNFVUHU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X was determined
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 543.05, ALogP 1.9, HBA 6, HBD 2, PSA 132.17, QED 0.49
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCn2c(=S)[nH]c3ccccc3c2=O)CC1
InChIKey: SMYALUSCZJXWHG-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 411.5, ALogP 3.79, HBA 5, HBD 1, PSA 58.1, QED 0.51
Compound (SMILES): N=C(c1ccc(CN2CCN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)CC2=O)cc1)N1CCCC1
InChIKey: NIBCKROGHPDMBC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X was determined
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 500.02, ALogP 3.28, HBA 4, HBD 2, PSA 100.57, QED 0.42
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)COc1c(C)cc(Cl)cc1-3
InChIKey: XHBDFVLBWAXHSJ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity at human progesterone receptor in CV-1 cells.
Measurement: EC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 325.84, ALogP 5.82, HBA 2, HBD 1, PSA 21.26, QED 0.66
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)COc1c(F)cc(C#N)cc1-3
InChIKey: OZGJGGGYYPKMDN-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity at human progesterone receptor in CV-1 cells.
Measurement: EC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 320.37, ALogP 4.86, HBA 3, HBD 1, PSA 45.05, QED 0.75
Compound (SMILES): NCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NN1CCc2ccccc2C1
InChIKey: BLQZIVNHYRDWGF-QHCPKHFHSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity on mouse melanocortin 1 receptor (mMC1R) stably expressed in HEK cells
Measurement: EC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 448.57, ALogP 2.21, HBA 4, HBD 5, PSA 115.28, QED 0.32
Compound (SMILES): CN1CCN(c2nc3cc(-c4ccccc4)sc3n3cccc23)CC1
InChIKey: DGWRAIYRSJRMOF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 348.48, ALogP 3.97, HBA 5, HBD 0, PSA 23.78, QED 0.55
Compound (SMILES): CCCCOC(=O)N[C@@H](CNC(=O)CC1=NOC(c2ccc(C(=N)N)cc2)C1)C(=O)OC
InChIKey: XHTGTKQGRUDNHM-BHWOMJMDSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 447.49, ALogP 1.36, HBA 8, HBD 4, PSA 165.19, QED 0.17
Compound (SMILES): CC(C)c1ccc(Cn2ccc3c4c(N)nc(N)nc4ccc32)cc1
InChIKey: WSUIAKBTZKKHKW-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibitory activity against binding to Thrombin receptor 1 (PAR-1)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 331.42, ALogP 3.92, HBA 5, HBD 2, PSA 82.75, QED 0.6
Compound (SMILES): COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(c1cccc(Oc3ccccc3)c1)O2
InChIKey: SFXKAHWGFOHRDN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human Glucocorticoid receptor (GR); Value ranges from 44-53 nM
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 473.55, ALogP 6.01, HBA 5, HBD 1, PSA 73.86, QED 0.37
Compound (SMILES): O=C([C@@H]1CSCN1C(=O)Cc1cc2ccccc2s1)N1CCCC1
InChIKey: FJKNJEJCVDBMRH-HNNXBMFYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: In vitro inhibitory activity against purified prolyl endopeptidase (PEP) from canine brain.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 360.5, ALogP 2.97, HBA 4, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): Cc1cc(C)c2ncc(NC(=O)Nc3ccc(F)cc3F)c(-c3ccccc3Cl)c2c1
InChIKey: VPXYPMLXUGSZMP-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in rat microsomes
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 437.88, ALogP 7.09, HBA 2, HBD 2, PSA 54.02, QED 0.36
Compound (SMILES): Cc1cc2c(-c3ccccc3C)c(NC(=O)Nc3ccc(F)cc3F)cnc2cc1Cl
InChIKey: TUEBOSIKZUMQNB-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in rat microsomes
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 437.88, ALogP 7.09, HBA 2, HBD 2, PSA 54.02, QED 0.36
Compound (SMILES): COC(=O)[C@H](CNC(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1)NC(=O)Nc1ccccc1.O=C(O)C(F)(F)F
InChIKey: QXHYXXDRMNICHQ-YHBSKVLESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 466.5, ALogP 1.33, HBA 7, HBD 5, PSA 167.99, QED 0.21
Compound (SMILES): CN(C)C(=N)c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)cc1
InChIKey: KTKWJLASMIQMBZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X was determined
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 473.99, ALogP 2.85, HBA 4, HBD 2, PSA 100.57, QED 0.45
Compound (SMILES): N=C(c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4cc(Br)ccc4c3)CC2)cc1)N1CCCC1
InChIKey: DIGYVARAECKUFB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X was determined
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 555.5, ALogP 4.17, HBA 4, HBD 1, PSA 84.78, QED 0.39
Compound (SMILES): N=C(N)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4cc(Br)ccc4c3)CC2)cc1
InChIKey: LBCUUCWBGBAERQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X was determined
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 501.41, ALogP 3.03, HBA 4, HBD 2, PSA 107.56, QED 0.42
Compound (SMILES): O=C(Nc1ccc(F)cc1F)Nc1cnc2ccc(Cl)cc2c1-c1ccc(Cl)cc1
InChIKey: SZIGAGNHDUNQOQ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in rat microsomes
Measurement: IC50 = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 444.27, ALogP 7.13, HBA 2, HBD 2, PSA 54.02, QED 0.35
Compound (SMILES): O=C(Nc1ccc(F)cc1F)Nc1cnc2ccc(Cl)cc2c1-c1ccccc1Cl
InChIKey: FEMWZORJCOYWNP-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in rat microsomes
Measurement: IC50 = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 444.27, ALogP 7.13, HBA 2, HBD 2, PSA 54.02, QED 0.35
Compound (SMILES): Nc1ccncn1
InChIKey: OYRRZWATULMEPF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human HSP90alpha assessed as 2D1H-15N chemical shift perturbation by NMR spectroscopy
Measurement: Kd = 300000 nM (pChEMBL 3.5199999809265137)
Descriptors: MW 95.11, ALogP 0.06, HBA 3, HBD 1, PSA 51.8, QED 0.5
Compound (SMILES): N=C(c1ccc(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)cc1)N1CCCCC1
InChIKey: DEYBHAHWSXIQNE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X was determined
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 531.1, ALogP 4.4, HBA 5, HBD 1, PSA 84.78, QED 0.39
Compound (SMILES): CC1CCN(CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)NCc2ccccc2)CC1
InChIKey: MYTYZMBNMDOGRW-DEOSSOPVSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity on mouse melanocortin 1 receptor (mMC1R) stably expressed in HEK cells
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 447.58, ALogP 3.38, HBA 3, HBD 4, PSA 89.26, QED 0.43
Compound (SMILES): COC(=O)/C=C1/CCN(CC2CN(C(=O)OC)CCN2C(=O)Cc2ccc(Cl)c(Cl)c2)C1
InChIKey: CCBLOJDTYGWQLE-WJDWOHSUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro agonist activity at kappa opioid receptor in rabbit vas deferens.
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 484.38, ALogP 2.62, HBA 6, HBD 0, PSA 79.39, QED 0.47
Compound (SMILES): COC(=O)/C=C1\CCN(CC2CN(C(=O)OC)CCN2C(=O)Cc2ccc(Cl)c(Cl)c2)C1
InChIKey: CCBLOJDTYGWQLE-LFIBNONCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro agonist activity at kappa opioid receptor in rabbit vas deferens.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 484.38, ALogP 2.62, HBA 6, HBD 0, PSA 79.39, QED 0.47
Compound (SMILES): CCCC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2)C1
InChIKey: SSNIDNNYVUIGSX-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro agonist activity at kappa opioid receptor in rabbit vas deferens.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 426.39, ALogP 3.47, HBA 3, HBD 0, PSA 43.86, QED 0.7
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CC(C#N)C(=O)O)C(=O)O)cc1
InChIKey: QTJFCMAGIDQVPI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Ability to inhibit purified Dihydrofolate reductase from human leukemic lymphoblasts was determined spectrophotometrically at 340 nM.
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 479.46, ALogP 0.02, HBA 11, HBD 5, PSA 234.33, QED 0.27
Compound (SMILES): COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(c1ccc(C)cc1)O2
InChIKey: PCEQNBCVZPRGRR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human Glucocorticoid receptor (GR); Value ranges from 6-7 nM
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 395.48, ALogP 4.52, HBA 4, HBD 1, PSA 64.63, QED 0.71
Compound (SMILES): COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(c1cccc(C)c1)O2
InChIKey: JRZWVYSKNVMDLP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human Glucocorticoid receptor (GR)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 395.48, ALogP 4.52, HBA 4, HBD 1, PSA 64.63, QED 0.71
Compound (SMILES): COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(c1ccsc1)O2
InChIKey: IVLBXYAEHGMERI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human Glucocorticoid receptor (GR); Value ranges from 10-12 nM
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 387.48, ALogP 4.28, HBA 5, HBD 1, PSA 64.63, QED 0.73
Compound (SMILES): O=C([C@H]1CCCN1C(=O)Cc1cc2ccccc2o1)N1CCCC1
InChIKey: SUCCKSYEEMWBIE-MRXNPFEDSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: In vitro inhibitory activity against purified prolyl endopeptidase (PEP) from canine brain.
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 326.4, ALogP 2.59, HBA 3, HBD 0, PSA 53.76, QED 0.87
Compound (SMILES): COC(=O)[C@H]1C2CC[C@@H]3C[C@@H]1/C(=C/c1ccc(F)cc1)CN23
InChIKey: UQARHYGLZSIVTP-CNGUDYHASA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of reuptake of [3H]-NE at Norepinephrine transporter
Measurement: Ki = 584 nM (pChEMBL 6.230000019073486)
Descriptors: MW 301.36, ALogP 2.86, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): O=C([C@H]1CCCN1C(=O)CC1=Cc2ccccc2C1)N1CCCC1
InChIKey: TYRZPUUPVSBDEN-GOSISDBHSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: In vitro inhibitory activity against purified prolyl endopeptidase (PEP) from canine brain.
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 324.42, ALogP 2.63, HBA 2, HBD 0, PSA 40.62, QED 0.86
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)c1cc2ccccc2cc1O
InChIKey: YZJSKRBKHCLMQC-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human herpesvirus 6A (strain Uganda-1102) (HHV-6 variant A) (Human Blymphotropic virus)
UniProt: P28857
Assay: Inhibitory activity against Human Cytomegalovirus (HCMV) polymerase
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 308.29, ALogP 3.71, HBA 4, HBD 2, PSA 92.47, QED 0.57
Compound (SMILES): NCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NCc1ccccc1
InChIKey: CKUHVWJCONRCIC-NRFANRHFSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity on mouse melanocortin 1 receptor (mMC1R) stably expressed in HEK cells
Measurement: EC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 407.52, ALogP 2.43, HBA 3, HBD 5, PSA 112.04, QED 0.33
Compound (SMILES): CN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)CC2CC(=O)N2CCN(c3ccncc3)CC2)cc1
InChIKey: PCQGTBCWZBDGQE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X was determined
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 689.24, ALogP 3.16, HBA 8, HBD 1, PSA 125.52, QED 0.32
Compound (SMILES): CN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)CC2CC(=O)N2CCOCC2)cc1
InChIKey: DEIZNVJVQBVXIX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X was determined
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 613.14, ALogP 2.28, HBA 7, HBD 1, PSA 118.62, QED 0.46
Compound (SMILES): O/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: JRQLUGQQZPCLHN-JFXHSDHMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards Tachykinin receptor 1 in CHO cells using [3H]-Sar SP as radioligand
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 663.49, ALogP 8.54, HBA 5, HBD 2, PSA 65.29, QED 0.1
Compound (SMILES): CCCCOC(=O)N[C@@H](CNC(=O)CC1CC(CCCN=C(N)N)=NO1)C(=O)O
InChIKey: QMFUBTNMHWESMZ-ABLWVSNPSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 414.46, ALogP -0.33, HBA 7, HBD 5, PSA 190.72, QED 0.15
Compound (SMILES): CN1CC[C@@]2(C)c3cc(OC(=O)NCCN4CCOCC4)ccc3N(C)[C@@H]12
InChIKey: BRGIXRNTFOXZKF-QUCCMNQESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against Acetylcholinesterase from human RBC
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 374.49, ALogP 1.48, HBA 6, HBD 1, PSA 57.28, QED 0.86
Compound (SMILES): CN1CC[C@@]2(C)c3cc(OC(=O)NCCCCCCCN4CCOCC4)ccc3N(C)[C@@H]12
InChIKey: FWJLNPNOFSXKMI-NOZRDPDXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of Acetylcholinesterase (AChE) from human RBC
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 444.62, ALogP 3.43, HBA 6, HBD 1, PSA 57.28, QED 0.59
Compound (SMILES): CN1CC[C@@]2(C)c3cc(OC(=O)NCCCCCCCCCN4CCOCC4)ccc3N(C)[C@@H]12
InChIKey: XYIGEYHRXKWSPJ-VPUSJEBWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of Acetylcholinesterase (AChE) from human RBC
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 472.67, ALogP 4.21, HBA 6, HBD 1, PSA 57.28, QED 0.49
Compound (SMILES): COc1ccc2cc(O)c(CNCc3ccc(Cl)cc3)cc2c1
InChIKey: YGSRAAHMODIOAE-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human herpesvirus 6A (strain Uganda-1102) (HHV-6 variant A) (Human Blymphotropic virus)
UniProt: P28857
Assay: Inhibitory activity against Human Cytomegalovirus (HCMV) polymerase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.81, ALogP 4.5, HBA 3, HBD 2, PSA 41.49, QED 0.72
Compound (SMILES): N=C(c1ccc(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)cc1)N1CCCC1
InChIKey: IJEMFXIEHRGLGV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X was determined
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 517.08, ALogP 4.01, HBA 5, HBD 1, PSA 84.78, QED 0.41
Compound (SMILES): COc1cccc2c1-c1ccc(N)cc1C(c1ccccc1)O2
InChIKey: MVULNNIYAGEMCC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human Glucocorticoid receptor (GR); Value ranges from 1273-2947 nM
Measurement: IC50 = 1937 nM (pChEMBL 5.710000038146973)
Descriptors: MW 303.36, ALogP 4.43, HBA 3, HBD 1, PSA 44.48, QED 0.71
Compound (SMILES): N=C(c1ccc(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)cc1)N1CCC1
InChIKey: LVAWPLOEVGPMFJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X was determined
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 503.05, ALogP 3.62, HBA 5, HBD 1, PSA 84.78, QED 0.43
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)COc1ccc(C)cc1-3
InChIKey: HMUFHZZKXUITHF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity was determined against hPR (human progesterone receptor) compared to that of progesterone (100%)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.39, ALogP 5.16, HBA 2, HBD 1, PSA 21.26, QED 0.72
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)COc1c(F)cccc1-3
InChIKey: HESOWFNPBNZKMX-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity at human progesterone receptor in CV-1 cells.
Measurement: EC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 295.36, ALogP 4.99, HBA 2, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): C=C(CC(NC(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O)C(=O)O
InChIKey: DHQCNCKSWDXSJR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Ability to inhibit purified Dihydrofolate reductase from human leukemic lymphoblasts was determined spectrophotometrically at 340 nM.
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 452.43, ALogP 0.41, HBA 10, HBD 6, PSA 219.33, QED 0.24
Compound (SMILES): CN(C)C/C=C1\c2ccccc2COc2ccc(CC(=O)O)cc21
InChIKey: BMMSDSQQAGDCHS-RQZCQDPDSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: The compound was tested in vitro for binding affinity against histamine H1 receptor from guinea pig cerebellum, using [3H]pyrilamine as radioligand at 0.1 uM
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 323.39, ALogP 3.2, HBA 3, HBD 1, PSA 49.77, QED 0.94
Compound (SMILES): CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2Cl)OC1(C)C
InChIKey: FJAQNRBDVKIIKK-LFLQOBSNSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Binding affinity to Escherichia coli GyrB
Measurement: Kd = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 697.14, ALogP 5.37, HBA 11, HBD 5, PSA 189.78, QED 0.09
Compound (SMILES): COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(c1cccc(F)c1)O2
InChIKey: VYJSUSIGTRGXQC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human Glucocorticoid receptor (GR); Value ranges from 3-4 nM
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 399.44, ALogP 4.35, HBA 4, HBD 1, PSA 64.63, QED 0.71
Compound (SMILES): CN1CC[C@@]2(C)c3cc(OC(=O)NCCCCCCN4CCOCC4)ccc3N(C)[C@@H]12
InChIKey: OAZAZSVSTJITEI-VWNXMTODSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of Acetylcholinesterase (AChE) from human RBC
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 430.59, ALogP 3.04, HBA 6, HBD 1, PSA 57.28, QED 0.64
Compound (SMILES): CN1CC[C@@]2(C)c3cc(OC(=O)NCCCN4CCOCC4)ccc3N(C)[C@@H]12
InChIKey: QRIDTWRYUXZUDP-CTNGQTDRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of Acetylcholinesterase (AChE) from human RBC
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 388.51, ALogP 1.87, HBA 6, HBD 1, PSA 57.28, QED 0.78
Compound (SMILES): COc1ccc(Cn2cnc(-c3ccsc3)c2)cc1
InChIKey: QYDUUGDHAIAMCD-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Evaluated for inhibition of enoyl acyl carrier protein reductase (FabI) in Staphylococcus aureus.
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 270.36, ALogP 3.67, HBA 4, HBD 0, PSA 27.05, QED 0.72
Compound (SMILES): COc1ccc(-c2cn(Cc3ccc(C)cc3)cn2)cc1
InChIKey: XAEAKTBHLFKUKT-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI in the presence of NADH using crotonyl CoA as substrate by measuring NADH consumption rate
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 278.36, ALogP 3.92, HBA 3, HBD 0, PSA 27.05, QED 0.72
Compound (SMILES): O=C1C2CCCCN2C(=O)N1CCCCN1CCN(c2ccccc2Oc2ccccc2)CC1
InChIKey: HMXULAHXYGAILL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor in rat cerebral cortex membranes
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 462.59, ALogP 4.2, HBA 5, HBD 0, PSA 56.33, QED 0.43
Compound (SMILES): NCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NCc1ccccc1
InChIKey: LTPXHKJHVKQPSW-FQEVSTJZSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity on mouse melanocortin 1 receptor (mMC1R) stably expressed in HEK cells
Measurement: EC50 = 51200 nM (pChEMBL 4.289999961853027)
Descriptors: MW 393.49, ALogP 2.04, HBA 3, HBD 5, PSA 112.04, QED 0.36
Compound (SMILES): NCCCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NCc1ccccc1
InChIKey: UGXCXESQVHWUAG-QHCPKHFHSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity on mouse melanocortin 1 receptor (mMC1R) stably expressed in HEK cells
Measurement: EC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 435.57, ALogP 3.21, HBA 3, HBD 5, PSA 112.04, QED 0.28
Compound (SMILES): COCOc1cc2ccccc2cc1C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: OSRAPSLHEARREC-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human herpesvirus 6A (strain Uganda-1102) (HHV-6 variant A) (Human Blymphotropic virus)
UniProt: P28857
Assay: Inhibitory activity against Human Cytomegalovirus (HCMV) polymerase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.35, ALogP 3.98, HBA 5, HBD 1, PSA 90.7, QED 0.41
Compound (SMILES): CCCCOC(=O)N[C@@H](CNC(=O)CC1CC(c2ccc(C(=N)N)cc2F)=NO1)C(=O)O
InChIKey: GNKIPHNEAKLXNY-INSVYWFGSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 451.46, ALogP 1.09, HBA 7, HBD 5, PSA 176.19, QED 0.19
Compound (SMILES): CC1CC(C)(C)Nc2ccc3c(c21)COc1c(F)cc(F)cc1-3
InChIKey: QWPDENUMNMUTHR-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity at human progesterone receptor in CV-1 cells.
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 315.36, ALogP 5.22, HBA 2, HBD 1, PSA 21.26, QED 0.72
Compound (SMILES): CN(C)CC/C=C1/c2ccccc2COc2ccc(C(=O)O)cc21
InChIKey: AJJNWHOAPWYEEB-IUXPMGMMSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Binding affinity for histamine H1 receptor from guinea pig cerebellum, using [3H]pyrilamine as radioligand at 0.1 uM
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 323.39, ALogP 3.66, HBA 3, HBD 1, PSA 49.77, QED 0.93
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)COc1ccc(Cl)cc1-3
InChIKey: GZULQASDNRKTNT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity at human progesterone receptor in CV-1 cells.
Measurement: EC50 = 35.7 nM (pChEMBL 7.449999809265137)
Descriptors: MW 311.81, ALogP 5.51, HBA 2, HBD 1, PSA 21.26, QED 0.69
Compound (SMILES): CN(C)CCC/C=C1/c2ccccc2COc2ccc(C(=O)O)cc21
InChIKey: ARFFJDYERFVHNC-NVMNQCDNSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: The compound was tested in vitro for binding affinity against histamine H1 receptor from guinea pig cerebellum, using [3H]pyrilamine as radioligand at 0.1 uM
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 337.42, ALogP 4.05, HBA 3, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): COc1ccc2cc(O)c(C(=O)NCc3ccc([N+](=O)[O-])cc3)cc2c1
InChIKey: AEZOGQUPARNDHB-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human herpesvirus 6A (strain Uganda-1102) (HHV-6 variant A) (Human Blymphotropic virus)
UniProt: P28857
Assay: Inhibitory activity against Human Cytomegalovirus (HCMV) polymerase
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 352.35, ALogP 3.39, HBA 5, HBD 2, PSA 101.7, QED 0.54
Compound (SMILES): COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(c1cc(C)cc(C)c1)O2
InChIKey: OKMFMKSZIXQMRJ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human Glucocorticoid receptor (GR)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 409.51, ALogP 4.83, HBA 4, HBD 1, PSA 64.63, QED 0.67
Compound (SMILES): C[N+]1(Cc2ccccc2)CCN(c2nc3ccsc3n3cccc23)CC1
InChIKey: CHXZPUOMGXBHFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 363.51, ALogP 4.02, HBA 4, HBD 0, PSA 20.54, QED 0.51
Compound (SMILES): C[C@@H](/N=C(\S)Nc1ccccn1)C1CCCCC1
InChIKey: FBNIFIJMOXAQII-LLVKDONJSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity against HIV reverse transcriptase (Estimated Ki)
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 263.41, ALogP 3.75, HBA 2, HBD 2, PSA 37.28, QED 0.49
Compound (SMILES): O=[N+]([O-])c1cccc(Cn2cnc(-c3ccsc3)c2)c1
InChIKey: UNSOKCLOXGBFRH-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Evaluated for inhibition of enoyl acyl carrier protein reductase (FabI) in Staphylococcus aureus.
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 285.33, ALogP 3.57, HBA 5, HBD 0, PSA 60.96, QED 0.54
Compound (SMILES): Nc1ccc(Cn2cnc(-c3ccsc3)c2)cc1
InChIKey: LHODHAYQPAPVED-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Evaluated for inhibition of enoyl acyl carrier protein reductase (FabI) in Staphylococcus aureus.
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 255.35, ALogP 3.24, HBA 4, HBD 1, PSA 43.84, QED 0.73
Compound (SMILES): Cc1cccc(CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)NCc2ccccc2)c1
InChIKey: IBFSTESMBHZKAL-VWLOTQADSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity on mouse melanocortin 1 receptor (mMC1R) stably expressed in HEK cells
Measurement: EC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 440.55, ALogP 4.2, HBA 2, HBD 4, PSA 86.02, QED 0.33
Compound (SMILES): O=C1C2CCCCN2C(=O)N1CCCCN1CCN(c2ccccc2Br)CC1
InChIKey: HBKLKKRQXXEMGA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor in rat cerebral cortex membranes
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 449.39, ALogP 3.17, HBA 4, HBD 0, PSA 47.1, QED 0.49
Compound (SMILES): CCC(=O)Nc1ccc2c(c1)C(c1ccccc1)Oc1cccc(OC)c1-2
InChIKey: DYDOIAFFGMROAL-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human Glucocorticoid receptor (GR); Value ranges from 159-161 nM
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 359.43, ALogP 5.19, HBA 3, HBD 1, PSA 47.56, QED 0.7
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)C1C=[N+](C)c2ccccc21
InChIKey: SWQWEWYADDAXRZ-NDKIRZHOSA-O
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonistic potency for NK-1 receptor was determined in vitro using isolated rabbit vena cava.
Measurement: Kd = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 589.72, ALogP 3.63, HBA 4, HBD 2, PSA 92.96, QED 0.31
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H]1C[C@H](O)CN1C(=O)c1cn(CCCCc2nnn[n-]2)c2ccccc12.[K+]
InChIKey: SVFCIDRSOYMBLN-PJEYUXBHSA-M
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity for NK-1 receptor was determined in a radioligand binding assay using IM9 human lymphoblastoma cell line.
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 698.83, ALogP 4.29, HBA 8, HBD 3, PSA 149.34, QED 0.15
Compound (SMILES): COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(c1cccc(Cl)c1)O2
InChIKey: PHCCLYMMALQRTG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human Glucocorticoid receptor (GR); Value ranges from 3-3 nM
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 415.9, ALogP 4.87, HBA 4, HBD 1, PSA 64.63, QED 0.66
Compound (SMILES): COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(c1ccc(F)cc1)O2
InChIKey: JFBQVFCNTWRGTG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human Glucocorticoid receptor (GR); Value ranges from 23-33 nM
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 399.44, ALogP 4.35, HBA 4, HBD 1, PSA 64.63, QED 0.71
Compound (SMILES): O=CN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2)C1
InChIKey: VZELDQLPRRHTQM-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro agonist activity at kappa opioid receptor in rabbit vas deferens.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 384.31, ALogP 2.3, HBA 3, HBD 0, PSA 43.86, QED 0.73
Compound (SMILES): CCC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2)C1
InChIKey: UKHGQEBRWHHGHL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro agonist activity at kappa opioid receptor in rabbit vas deferens.
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 412.36, ALogP 3.08, HBA 3, HBD 0, PSA 43.86, QED 0.75
Compound (SMILES): CN1CC[C@@]2(C)c3cc(OC(=O)NCCCCCCCCCCCN4CCOCC4)ccc3N(C)[C@@H]12
InChIKey: LKBQETKGWDWQQB-PXJZQJOASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of Acetylcholinesterase (AChE) from human RBC
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 500.73, ALogP 4.99, HBA 6, HBD 1, PSA 57.28, QED 0.39
Compound (SMILES): CN(C)CC/C=C1/c2ccccc2COc2ccc(CCO)cc21
InChIKey: ZKOHNNRBHUBCOD-UWVJOHFNSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: The compound was tested in vitro for binding affinity against histamine H1 receptor from guinea pig cerebellum, using [3H]pyrilamine as radioligand at 0.1 uM
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 323.44, ALogP 3.5, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): CN1CC[C@@]2(C)c3cc(OC(=O)NCCCCCCCCCCN4CCOCC4)ccc3N(C)[C@@H]12
InChIKey: VUNAAQIKHSGPRS-IAPPQJPRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of Acetylcholinesterase (AChE) from human RBC
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 486.7, ALogP 4.6, HBA 6, HBD 1, PSA 57.28, QED 0.44
Compound (SMILES): CN(C)CC/C=C1/c2ccccc2COc2ccc(CCC(=O)O)cc21
InChIKey: MBORUECSHYIVDB-UWVJOHFNSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: The compound was tested in vitro for binding affinity against histamine H1 receptor from guinea pig cerebellum, using [3H]pyrilamine as radioligand at 0.1 uM
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 351.45, ALogP 3.98, HBA 3, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): COc1ccc2cc(O)c(C(=O)Nc3nnc(Cc4ccc(Cl)cc4)s3)cc2c1
InChIKey: MYROMTCHZMNJFB-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human herpesvirus 6A (strain Uganda-1102) (HHV-6 variant A) (Human Blymphotropic virus)
UniProt: P28857
Assay: Inhibitory activity against Human Cytomegalovirus (HCMV) polymerase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 425.9, ALogP 4.9, HBA 6, HBD 2, PSA 84.34, QED 0.47
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1cc2cc(O)ccc2cc1O
InChIKey: BPJREZOZUXMGDW-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human herpesvirus 6A (strain Uganda-1102) (HHV-6 variant A) (Human Blymphotropic virus)
UniProt: P28857
Assay: Inhibitory activity against Human Cytomegalovirus (HCMV) polymerase
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 327.77, ALogP 3.83, HBA 3, HBD 3, PSA 69.56, QED 0.68
Compound (SMILES): CCOC(=O)c1cccc(C2Oc3cccc(OC)c3-c3ccc(NS(C)(=O)=O)cc32)c1
InChIKey: FSSLOFIETJPRRA-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human Glucocorticoid receptor (GR); Value ranges from 28-34 nM
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 453.52, ALogP 4.39, HBA 6, HBD 1, PSA 90.93, QED 0.56
Compound (SMILES): COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(c1ccc(Oc3ccccc3)cc1)O2
InChIKey: LJGHNDSRUFUWSJ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human Glucocorticoid receptor (GR)
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 473.55, ALogP 6.01, HBA 5, HBD 1, PSA 73.86, QED 0.37
Compound (SMILES): Cn1c(=O)cc(C2CC2)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1=O
InChIKey: WAOXTSVTWOELTM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Tested for binding affinity against angiotensin II receptor in bovine adrenal cortex
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 400.44, ALogP 2.32, HBA 7, HBD 1, PSA 98.46, QED 0.55
Compound (SMILES): O=C(O)CC/C=C\CC[C@H]1[C@H](OCc2ccc(-c3ccccc3)cc2)CO[C@H]1c1cccnc1
InChIKey: NMJYFIAGWNELHF-ILQWBHDJSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition against thromboxane synthase
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 457.57, ALogP 6.22, HBA 4, HBD 1, PSA 68.65, QED 0.35
Compound (SMILES): Cn1cc(C(=O)c2ccc(Cl)cc2)cc1/C=C/C(=O)NO
InChIKey: CMHCBVUOMXLSGS-VOTSOKGWSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Experimental anti-HDAC (anti-histone deacetylase) activity of the compound
Measurement: Ki = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 304.73, ALogP 2.43, HBA 4, HBD 2, PSA 71.33, QED 0.39
Compound (SMILES): CCNc1ccc2c(c1)C(c1ccccc1)Oc1cccc(OC)c1-2
InChIKey: DUKKUETTYYTCOP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human Glucocorticoid receptor (GR); Value ranges from 379-840 nM
Measurement: IC50 = 564 nM (pChEMBL 6.25)
Descriptors: MW 331.42, ALogP 5.28, HBA 3, HBD 1, PSA 30.49, QED 0.71
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C)C(O)CC(C)C(=O)NC(C)C(=O)NCc1ccccc1
InChIKey: MOALZWBFKAHSKG-YAWANRSYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity for human brain memapsin 2 beta-Secretase (BACE)
Measurement: Ki = 22423 nM (pChEMBL 4.650000095367432)
Descriptors: MW 577.72, ALogP 1.49, HBA 7, HBD 6, PSA 188.95, QED 0.18
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C)C(O)CC(C)C(=O)NC(C(=O)NCc1ccccc1)C(C)C
InChIKey: ZGVWYOCELUQYGV-JAOXTBIQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity for human brain memapsin 2 beta-Secretase (BACE)
Measurement: Ki = 3134 nM (pChEMBL 5.5)
Descriptors: MW 605.78, ALogP 2.13, HBA 7, HBD 6, PSA 188.95, QED 0.17
Compound (SMILES): c1cc2c(N3CCOCC3)nc3ccsc3n2c1
InChIKey: MQRSAESBFCOHPH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 32359.37 nM (pChEMBL 4.489999771118164)
Descriptors: MW 259.33, ALogP 2.39, HBA 5, HBD 0, PSA 29.77, QED 0.67
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)COc1c(Br)cc(Br)cc1-3
InChIKey: ZWRSZEGSVDENRS-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration for antagonistic activity towards human progesterone in CV-1 cells
Measurement: EC50 = 1871 nM (pChEMBL 5.730000019073486)
Descriptors: MW 435.16, ALogP 6.38, HBA 2, HBD 1, PSA 21.26, QED 0.52
Compound (SMILES): CN1CC[C@@]2(C)c3cc(OC(=O)NCCCCCCCCN4CCOCC4)ccc3N(C)[C@@H]12
InChIKey: PLDHPJSOABLSHM-RSXGOPAZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of Acetylcholinesterase (AChE) from human RBC
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 458.65, ALogP 3.82, HBA 6, HBD 1, PSA 57.28, QED 0.54
Compound (SMILES): COc1ccc2cc(O)c(C(=O)NCc3ccc(Cl)cc3)cc2c1
InChIKey: OOQRISXVIGQXSI-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human herpesvirus 6A (strain Uganda-1102) (HHV-6 variant A) (Human Blymphotropic virus)
UniProt: P28857
Assay: Inhibitory activity against Human Cytomegalovirus (HCMV) polymerase
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 341.79, ALogP 4.14, HBA 3, HBD 2, PSA 58.56, QED 0.75
Compound (SMILES): CN1CCN(c2nc3ccsc3n3cccc23)CC1
InChIKey: OYQJNUJWLVFCPE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 272.38, ALogP 2.3, HBA 5, HBD 0, PSA 23.78, QED 0.68
Compound (SMILES): CCCCOC(=O)N[C@@H](CNC(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: QYARBQPABBNWOS-OIBOYYEISA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 433.47, ALogP 0.95, HBA 7, HBD 5, PSA 176.19, QED 0.2
Compound (SMILES): O=C(NCc1ccc([N+](=O)[O-])cc1)c1cc2ccccc2cc1O
InChIKey: SXXYQVSOGFVCDU-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human herpesvirus 6A (strain Uganda-1102) (HHV-6 variant A) (Human Blymphotropic virus)
UniProt: P28857
Assay: Inhibitory activity against Human Cytomegalovirus (HCMV) polymerase
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 322.32, ALogP 3.38, HBA 4, HBD 2, PSA 92.47, QED 0.57
Compound (SMILES): CC(C)COC(=O)N[C@@H](CNC(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: MFLITUYIYGRBFM-OIBOYYEISA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 433.47, ALogP 0.81, HBA 7, HBD 5, PSA 176.19, QED 0.27
Compound (SMILES): CN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2CC(=O)O)cc1
InChIKey: NLHZYYLMKDAOCA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X was determined
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 561.09, ALogP 3.24, HBA 7, HBD 1, PSA 110.59, QED 0.5
Compound (SMILES): O=C(O)c1ccc2c(c1)/C(=C\CCN1CCSCC1)c1ccccc1CO2
InChIKey: KGCXCINACWOKMI-SWNXQHNESA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Binding affinity for histamine H1 receptor from guinea pig cerebellum, using [3H]pyrilamine as radioligand at 0.1 uM
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 381.5, ALogP 4.15, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): COc1cc(Br)cc2c1OCc1c-2ccc2c1C(C)=CC(C)(C)N2
InChIKey: MZIFJAQJEZFKDE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity at human progesterone receptor in CV-1 cells.
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 386.29, ALogP 5.62, HBA 3, HBD 1, PSA 30.49, QED 0.69
Compound (SMILES): NCCCCNC(=O)[C@H](CCc1ccccc1)NC(=O)NCc1ccccc1
InChIKey: ZYEKZRBOJZGNEJ-FQEVSTJZSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity on mouse melanocortin 1 receptor (mMC1R) stably expressed in HEK cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.51, ALogP 2.34, HBA 3, HBD 4, PSA 96.25, QED 0.45
Compound (SMILES): Cn1cc(C(=O)c2ccc(F)cc2)cc1/C=C/C(=O)NO
InChIKey: USLLFRDCVGESHH-VOTSOKGWSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Experimental anti-HDAC (anti-histone deacetylase) activity of the compound
Measurement: Ki = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 288.28, ALogP 1.91, HBA 4, HBD 2, PSA 71.33, QED 0.39
Compound (SMILES): Cn1cc(C(=O)c2ccc([N+](=O)[O-])cc2)cc1/C=C/C(=O)NO
InChIKey: NBQBQLCEBJBVHX-VOTSOKGWSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Experimental anti-HDAC (anti-histone deacetylase) activity of the compound
Measurement: Ki = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 315.29, ALogP 1.68, HBA 6, HBD 2, PSA 114.47, QED 0.29
Compound (SMILES): CC1=C(CC(=O)NO)c2cc(F)ccc2/C1=C\c1ccc([S+](C)[O-])cc1
InChIKey: XVRYTKWXGRLHNF-MFOYZWKCSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase in intact RBL-1 cell line
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 371.43, ALogP 3.79, HBA 3, HBD 2, PSA 72.39, QED 0.49
Compound (SMILES): CONC(=O)CC1=C(C)/C(=C/c2ccc([S+](C)[O-])cc2)c2ccc(F)cc21
InChIKey: LPKYUGWFGNHHKX-ZDLGFXPLSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase in intact RBL-1 cell line
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 385.46, ALogP 3.96, HBA 3, HBD 1, PSA 61.39, QED 0.63
Compound (SMILES): CN1C(=O)CN=C(c2ccc(I)cc2)c2cc(Cl)ccc21
InChIKey: LIOSIFDXLRDGJK-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity for peripheral benzodiazepine receptor of rat kidney
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 410.64, ALogP 3.76, HBA 2, HBD 0, PSA 32.67, QED 0.66
Compound (SMILES): COC(=O)C1CCN(C(=O)CC2CN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CCN2C(=O)c2ccc(C3=NCCN3C)cc2)CC1
InChIKey: SEAINQSKDZVMFT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X was determined
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 686.26, ALogP 3.56, HBA 9, HBD 0, PSA 119.9, QED 0.35
Compound (SMILES): CN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2CC(=O)N2CCN(c3ccncc3)CC2)cc1
InChIKey: WHGAMQAJTBAWBP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X was determined
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 706.29, ALogP 3.9, HBA 9, HBD 0, PSA 109.73, QED 0.29
Compound (SMILES): CN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2CC(=O)N2CCOCC2)cc1
InChIKey: WEZCXOSTNFUHCF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X was determined
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 630.19, ALogP 3.01, HBA 8, HBD 0, PSA 102.83, QED 0.42
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C(O)c1ccc2c(c1)/C(=C\CCN1CCCC1)c1ccccc1CO2
InChIKey: LPGJTHLMKVNKCM-DRGVERFISA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Binding affinity for histamine H1 receptor from guinea pig cerebellum, using [3H]pyrilamine as radioligand at 0.1 uM
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 349.43, ALogP 4.19, HBA 3, HBD 1, PSA 49.77, QED 0.9
Compound (SMILES): CN(C)CC/C=C1/c2ccccc2COc2ccc(/C=C/C(=O)O)cc21.O=C(O)/C=C/C(=O)O
InChIKey: YWAQBOIJKKCNSP-OZCBAZSFSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Binding affinity for histamine H1 receptor from guinea pig cerebellum, using [3H]pyrilamine as radioligand at 0.1 uM
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 349.43, ALogP 4.06, HBA 3, HBD 1, PSA 49.77, QED 0.83
Compound (SMILES): CN(C)CC/C=C1\c2ccccc2COc2ccc(CCC(=O)O)cc21
InChIKey: MBORUECSHYIVDB-UFWORHAWSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Binding affinity for histamine H1 receptor from guinea pig cerebellum, using [3H]pyrilamine as radioligand at 0.1 uM
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 351.45, ALogP 3.98, HBA 3, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): C=CCN1CCN(c2nc3ccsc3n3cccc23)CC1
InChIKey: MSVKSHZVXNPCBB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 298.42, ALogP 2.86, HBA 5, HBD 0, PSA 23.78, QED 0.69