lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1C(O)=C(C(C#Cc2ccccc2)C2=C(O)C(=O)c3ccccc3C2=O)C(=O)c2ccccc21
InChIKey: CDCIEEHSIOBPPI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 460.44, ALogP 4.44, HBA 6, HBD 2, PSA 108.74, QED 0.55
Compound (SMILES): COc1cc(C(C2=C(O)C(=O)c3ccccc3C2=O)C2=C(O)C(=O)c3ccccc3C2=O)cc(Br)c1O
InChIKey: BDYNHYZYQOGNHY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 561.34, ALogP 5.03, HBA 8, HBD 3, PSA 138.2, QED 0.4
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CC1)NC(=O)c1ccccc12)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
InChIKey: LONMDOWNWFZEMN-HSZRJFAPSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 538.11, ALogP 4.87, HBA 4, HBD 1, PSA 69.72, QED 0.44
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(N2CCCCC2)cc1
InChIKey: HFTMADBRHXOVCD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 297.41, ALogP 2.86, HBA 5, HBD 2, PSA 81.06, QED 0.91
Compound (SMILES): Nc1nc2[nH]cnc(O)c-2n1
InChIKey: NVDXOOZGKFFGDJ-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P85973
Assay: Tested for its ability to inhibit calf spleen purine nucleoside phosphorylase (PNP)
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 151.13, ALogP -0.41, HBA 5, HBD 3, PSA 100.71, QED 0.47
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(N(CC)Cc2ccccc2)c([N+](=O)[O-])c1
InChIKey: IMIGOGRRRKKZEC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 392.46, ALogP 3.81, HBA 7, HBD 2, PSA 124.2, QED 0.46
Compound (SMILES): O=c1c2ccccc2sc2ccccc12
InChIKey: YRHRIQCWCFGUEQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Monoamine oxidase A (MAO A) in rat brain.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 212.27, ALogP 3.41, HBA 2, HBD 0, PSA 17.07, QED 0.52
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(NC)c([N+](=O)[O-])c1
InChIKey: UEBWOKUSTFIFOC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 288.31, ALogP 1.82, HBA 7, HBD 3, PSA 132.99, QED 0.58
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(N2CCNCC2)c(N=[N+]=[N-])c1
InChIKey: AMHSFYHMKMZQJJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 339.41, ALogP 2.22, HBA 7, HBD 3, PSA 141.85, QED 0.44
Compound (SMILES): CCCN(C(=O)N(C)Cc1ccccc1)C1CCN(CCC(CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: KAPOEWFIQGCQKJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 590.83, ALogP 5.91, HBA 4, HBD 0, PSA 64.17, QED 0.25
Compound (SMILES): CCCN(C(=O)NCc1ccccc1)C1CCN(CCC(CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: XRRKFLBCLJVILR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 576.81, ALogP 5.57, HBA 4, HBD 1, PSA 72.96, QED 0.29
Compound (SMILES): O=C(O)CCCc1c(SSc2[nH]c3ccccc3c2CCCC(=O)O)[nH]c2ccccc12
InChIKey: NDFJNVBQNXXJTB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated EGFR tyrosine kinase activity using plasma membrane vesicles shed from cultured human A431 carcinoma cells
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 468.6, ALogP 6.26, HBA 4, HBD 4, PSA 106.18, QED 0.19
Compound (SMILES): O=C1C(O)=C(C(CCc2ccccc2)C2=C(O)C(=O)c3ccccc3C2=O)C(=O)c2ccccc21
InChIKey: HBNRXXODWCRBLL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 464.47, ALogP 5.02, HBA 6, HBD 2, PSA 108.74, QED 0.55
Compound (SMILES): CCN(C(=O)OCC1CCCCC1)C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: MESFEGXIYUDYKI-GDLZYMKVSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 569.81, ALogP 5.98, HBA 5, HBD 0, PSA 70.16, QED 0.31
Compound (SMILES): COC(=O)N(Cc1ccccc1)C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: DCZWOGGQUQFEII-MUUNZHRXSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 549.74, ALogP 5.21, HBA 5, HBD 0, PSA 70.16, QED 0.33
Compound (SMILES): CCN(C(=O)OC(C)(C)C)C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: KQUMJWICVOFFEQ-RUZDIDTESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 529.75, ALogP 5.2, HBA 5, HBD 0, PSA 70.16, QED 0.42
Compound (SMILES): O=C(O)c1nc2c(O)nc3cc(C(F)(F)F)ccc3n2n1
InChIKey: LKDLBWMHZDTSMM-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards N-methyl-D-aspartate glutamate receptor 1 in rat cortical membranes using [3H]glycine as radioligand
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 298.18, ALogP 1.7, HBA 6, HBD 2, PSA 100.61, QED 0.71
Compound (SMILES): O=C(O)c1nc2c(O)nc3cc(Cl)cc(Cl)c3n2n1
InChIKey: SKJLGBMEFJPECL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards N-methyl-D-aspartate glutamate receptor 1 in rat cortical membranes using [3H]glycine as radioligand
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 299.07, ALogP 1.99, HBA 6, HBD 2, PSA 100.61, QED 0.71
Compound (SMILES): CN(C)CCCC1CC2c3ccccc3Cc3ccccc3N2O1
InChIKey: CQJJYGDKIDMYJM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for human cloned 5-hydroxytryptamine 2A receptor expressed in L929 cells using [125I]R91150 as radioligand
Measurement: IC50 = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 322.45, ALogP 4.18, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): C=CCN(C(=O)OCc1ccccc1)C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: KBSWOGHNRPKEDN-SSEXGKCCSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 575.78, ALogP 5.77, HBA 5, HBD 0, PSA 70.16, QED 0.24
Compound (SMILES): CCCCCCN1CC(=O)N(c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)C1=O
InChIKey: DDCWENFMFNOHTP-NDEPHWFRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity towards Beta-3 adrenergic receptor
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 579.72, ALogP 4.1, HBA 7, HBD 3, PSA 131.94, QED 0.18
Compound (SMILES): COC(=O)CCCc1c(SSc2[nH]c3ccccc3c2CCCC(=O)OC)[nH]c2ccccc12
InChIKey: LTADMBRWQKYQNQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated EGFR tyrosine kinase activity using plasma membrane vesicles shed from cultured human A431 carcinoma cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 496.65, ALogP 6.44, HBA 6, HBD 2, PSA 84.18, QED 0.18
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIKey: SGWVNXVUSVARKJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 342.4, ALogP 2.77, HBA 7, HBD 2, PSA 124.2, QED 0.65
Compound (SMILES): c1ccc2c(c1)Oc1cccnc1S2
InChIKey: RCNJANXZETXNAA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Monoamine oxidase A (MAO A) in rat brain.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 201.25, ALogP 3.34, HBA 3, HBD 0, PSA 22.12, QED 0.56
Compound (SMILES): O=C(/N=N/c1ccccc1)NNc1ccccc1
InChIKey: ZFWAHZCOKGWUIT-BMRADRMJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Dissociation constant was evaluated by competitive inhibition of alpha-thrombin using the method of Dixon enzyme assay.
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 240.27, ALogP 3.51, HBA 3, HBD 2, PSA 65.85, QED 0.64
Compound (SMILES): CNC(=O)c1ccc2c(c1)S(=O)(=O)c1c(C)cc(C)cc1C2=O
InChIKey: JSFBPQAROFZEEN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Monoamine oxidase A (MAO A) in rat brain.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 329.38, ALogP 2.04, HBA 4, HBD 1, PSA 80.31, QED 0.74
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(N2CCOCC2)c(N=[N+]=[N-])c1
InChIKey: NBZYENDSLBAYPK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 340.39, ALogP 2.65, HBA 7, HBD 2, PSA 139.05, QED 0.5
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(N2CCN(C)CC2)c(N=[N+]=[N-])c1
InChIKey: GWVDIMXQSRRWLB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 353.43, ALogP 2.56, HBA 7, HBD 2, PSA 133.06, QED 0.49
Compound (SMILES): O=C(O)C[C@H](NC(=O)c1cncc(Br)c1)C(=O)O
InChIKey: LYVVJMPZFAGMTC-ZETCQYMHSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration of compound against caspase-3
Measurement: IC50 = 6117 nM (pChEMBL 5.210000038146973)
Descriptors: MW 317.1, ALogP 0.5, HBA 4, HBD 3, PSA 116.59, QED 0.73
Compound (SMILES): CNC(=O)c1ccc2c(c1)C(Cl)c1ccccc1C2Cl
InChIKey: LHIXATBKIDLISN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Monoamine oxidase A (MAO A) in rat brain.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 306.19, ALogP 4.02, HBA 1, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): CS(=O)(=O)CCCC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CCCC1
InChIKey: IFKGAQNQXXYYPB-NRFANRHFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Very late antigen 4/vascular cell adhesion molecule 1 interaction in ELISA
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 569.51, ALogP 4.74, HBA 5, HBD 3, PSA 129.64, QED 0.36
Compound (SMILES): CCOC(=O)N(CC)C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: FUUQBKMKRDQXBE-XMMPIXPASA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 501.69, ALogP 4.42, HBA 5, HBD 0, PSA 70.16, QED 0.46
Compound (SMILES): O=C(O)c1nc2c(O)nc3ccc(Cl)cc3n2n1
InChIKey: PSJIEMUHDJTZSH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards N-methyl-D-aspartate glutamate receptor 1 in rat cortical membranes using [3H]glycine as radioligand
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 264.63, ALogP 1.33, HBA 6, HBD 2, PSA 100.61, QED 0.69
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CCc3ccccc32)CC1)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
InChIKey: SBUYTYYLJBFBPS-AREMUKBSSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 899.5 nM (pChEMBL 6.050000190734863)
Descriptors: MW 523.14, ALogP 6.11, HBA 3, HBD 0, PSA 40.62, QED 0.36
Compound (SMILES): COC(=O)CCC1(CCC(=O)OC)C(S)=Nc2ccccc21
InChIKey: HIYGHVDHPBJOJY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated EGFR tyrosine kinase activity using plasma membrane vesicles shed from cultured human A431 carcinoma cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.4, ALogP 2.8, HBA 5, HBD 1, PSA 64.96, QED 0.65
Compound (SMILES): O=c1oc(Nc2cccc(F)c2)nc2ccccc12
InChIKey: OECKGJSCWWREFA-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 256.24, ALogP 3.07, HBA 4, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): CC(Nc1nc2ccccc2c(=O)o1)c1ccccc1
InChIKey: DMJBXSNVEWQZBE-UHFFFAOYSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P10210
Assay: Inhibitory activity against herpes simplex type 1 protease (HSV-1 pr).
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 266.3, ALogP 3.36, HBA 4, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CC=C(c2c[nH]c3c(F)c(F)ccc23)CC1
InChIKey: JBFPRZFBWYBGPQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards human 5-hydroxytryptamine 1D receptor in L-M(tk-) cells using [3H]GR-125743 as radioligand
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 437.49, ALogP 4.34, HBA 3, HBD 2, PSA 71.35, QED 0.62
Compound (SMILES): COc1ccc(Br)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C
InChIKey: VGTVMULINBNZTO-CPJSRVTESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration of compound against caspase-3
Measurement: IC50 = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 579.51, ALogP 3.6, HBA 6, HBD 3, PSA 121.8, QED 0.31
Compound (SMILES): COCCOC(=O)COc1ccc2c(c1)C(=O)c1ccccc1S2(=O)=O
InChIKey: LHIJQBDSNZJDCB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Monoamine oxidase A (MAO A) in rat brain.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 376.39, ALogP 1.63, HBA 7, HBD 0, PSA 95.97, QED 0.48
Compound (SMILES): CNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccc(N(C)C)cc1C2=O
InChIKey: YCBUPNIABHRPIN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Monoamine oxidase A (MAO A) in rat brain.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 344.39, ALogP 1.49, HBA 5, HBD 1, PSA 83.55, QED 0.76
Compound (SMILES): CC(C)OC(=O)CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)CC2C3CCC4=CC(=O)C=CC4(C)[C@@]3(F)[C@@H](O)CC21C
InChIKey: ITGLZIFDZRGHLP-JYJGEGPXSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Competitive displacement of [3H]dexamethasone from glucocorticoid receptor of rat liver cytosol
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 553.07, ALogP 4.42, HBA 7, HBD 1, PSA 106.97, QED 0.37
Compound (SMILES): O=C(O)CCC1(CCC(=O)O)C(S)=Nc2ccccc21
InChIKey: IJOAKLSOTLZPAD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated EGFR tyrosine kinase activity using plasma membrane vesicles shed from cultured human A431 carcinoma cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.34, ALogP 2.63, HBA 3, HBD 3, PSA 86.96, QED 0.7
Compound (SMILES): O=C(O)CCC/C=C/CC1C2CCC(O2)C1CNC(=O)CNC(=O)CCCCC1CCCCC1
InChIKey: DZRVXKRLDRZCHP-LZCJLJQNSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity was determined from the inhibition of [3H]-SQ 29,548 binding to Thromboxane A2 receptor in human platelet membranes.
Measurement: Kd = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 476.66, ALogP 4.35, HBA 4, HBD 3, PSA 104.73, QED 0.24
Compound (SMILES): COC(=O)C(C)Nc1nc2ccccc2c(=O)o1
InChIKey: AAJQFOWSKMNCOG-UHFFFAOYSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P10210
Assay: Inhibitory activity against herpes simplex type 1 protease (HSV-1 pr).
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 248.24, ALogP 1.16, HBA 6, HBD 1, PSA 81.43, QED 0.82
Compound (SMILES): CC(C)COC(=O)Nc1ccc2c(=O)oc(NC(C)C)nc2c1
InChIKey: SRINULJZXGWQEU-UHFFFAOYSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P10210
Assay: Inhibitory activity against herpes simplex type 1 protease (HSV-1 pr).
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 319.36, ALogP 3.21, HBA 6, HBD 2, PSA 93.46, QED 0.88
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)c1cncc(-c2ccc(C(=O)O)cc2)c1
InChIKey: JNRAPROKLOUIRA-AWEZNQCLSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration of compound against caspase-3
Measurement: IC50 = 1735 nM (pChEMBL 5.760000228881836)
Descriptors: MW 342.31, ALogP 1.22, HBA 5, HBD 3, PSA 133.66, QED 0.64
Compound (SMILES): COC(=O)CCc1c(SSc2[nH]c3ccccc3c2CCC(=O)OC)[nH]c2ccccc12
InChIKey: ZMWAFESFFVDUCV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated EGFR tyrosine kinase activity using plasma membrane vesicles shed from cultured human A431 carcinoma cells
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 468.6, ALogP 5.66, HBA 6, HBD 2, PSA 84.18, QED 0.24
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(NCCc2ccccc2)c([N+](=O)[O-])c1
InChIKey: QYERPKPGUXIFHG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 378.44, ALogP 3.43, HBA 7, HBD 3, PSA 132.99, QED 0.42
Compound (SMILES): CCOC(=O)N(CC1CCCCC1)C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: WMHAPICIKIEXDX-GDLZYMKVSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 569.81, ALogP 5.98, HBA 5, HBD 0, PSA 70.16, QED 0.31
Compound (SMILES): CC[C@H]1NCC[C@@H]1c1c[nH]cn1
InChIKey: JJFQHOLRCLDQSB-JGVFFNPUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Inhibition of [3H]N-alpha-methylhistamine binding to guinea pig brain Histamine H3 receptor
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 165.24, ALogP 1.27, HBA 2, HBD 2, PSA 40.71, QED 0.69
Compound (SMILES): CN(C)CCC1CC2c3ccccc3Cc3ccccc3N2O1
InChIKey: SWGWJQBPCJEQJC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for human cloned 5-hydroxytryptamine 2A receptor expressed in L929 cells using [125I]R91150 as radioligand
Measurement: IC50 = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 308.43, ALogP 3.79, HBA 3, HBD 0, PSA 15.71, QED 0.86
Compound (SMILES): CCOC(=O)c1nc2c(O)nc3ccc(Cl)cc3n2n1
InChIKey: BYSUTBXNUZIDGV-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards N-methyl-D-aspartate glutamate receptor 1 in rat cortical membranes using [3H]glycine as radioligand
Measurement: Ki = 88200 nM (pChEMBL 4.050000190734863)
Descriptors: MW 292.68, ALogP 1.81, HBA 7, HBD 1, PSA 89.61, QED 0.72
Compound (SMILES): CCOC(=O)c1nc2c(O)nc3cc(Cl)ccc3n2n1
InChIKey: DXAANXIRAMZBPL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards N-methyl-D-aspartate glutamate receptor 1 in rat cortical membranes using [3H]glycine as radioligand
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 292.68, ALogP 1.81, HBA 7, HBD 1, PSA 89.61, QED 0.72
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(N(Cc2ccccc2)Cc2ccccc2)c([N+](=O)[O-])c1
InChIKey: IRPUKYZSRMCQGP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 454.53, ALogP 4.99, HBA 7, HBD 2, PSA 124.2, QED 0.28
Compound (SMILES): O=C1CC(c2cccc(Br)c2)[C@H]([N+](=O)[O-])[C@@H](c2ccc(O)cc2)N1Cc1ccncc1
InChIKey: JPGAJGWNMXXUEW-LQKDOSGMSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine brain farnesyltransferase (FTase) farnesylation of viral K-Ras
Measurement: IC50 > 3700 nM (pChEMBL 5.432000160217285)
Descriptors: MW 482.33, ALogP 4.45, HBA 5, HBD 1, PSA 96.57, QED 0.43
Compound (SMILES): NCCCc1cc(-c2ccc[nH]2)c2c3c(ccc(F)c13)NC2=O
InChIKey: JQTFENOAVWLXLV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In vitro inhibition of Cyclin-dependent kinase 2
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 309.34, ALogP 3.43, HBA 2, HBD 3, PSA 70.91, QED 0.69
Compound (SMILES): N#CCCc1cc(-c2ccc[nH]2)c2c3c(ccc(F)c13)NC2=O
InChIKey: PJIZRNLSHFUIAW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In vitro inhibition of Cyclin-dependent kinase 2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 305.31, ALogP 4, HBA 2, HBD 2, PSA 68.68, QED 0.77
Compound (SMILES): Cc1ccc2[nH]c(SSc3[nH]c4ccc(C)cc4c3CCC(=O)O)c(CCC(=O)O)c2c1
InChIKey: LOGBNOOWFMSMKQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated EGFR tyrosine kinase activity using plasma membrane vesicles shed from cultured human A431 carcinoma cells
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 468.6, ALogP 6.1, HBA 4, HBD 4, PSA 106.18, QED 0.22
Compound (SMILES): COC(=O)CCc1c(SSc2c(CCC(=O)OC)c3ccccc3n2C)n(C)c2ccccc12
InChIKey: DINHMKFQZIUDRX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated EGFR tyrosine kinase activity using plasma membrane vesicles shed from cultured human A431 carcinoma cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 496.65, ALogP 5.68, HBA 8, HBD 0, PSA 62.46, QED 0.22
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)CCC1CCNCC1
InChIKey: BHUVUNZKZDLBRF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity against 5-HT4 receptor in rat esophageal muscularis mucosae
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 296.8, ALogP 2.89, HBA 4, HBD 2, PSA 64.35, QED 0.65
Compound (SMILES): O=C(O)c1nc2c(O)nc3cc([N+](=O)[O-])ccc3n2n1
InChIKey: NOBRJJXSWNMCKP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards N-methyl-D-aspartate glutamate receptor 1 in rat cortical membranes using [3H]glycine as radioligand
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 275.18, ALogP 0.59, HBA 8, HBD 2, PSA 143.75, QED 0.51
Compound (SMILES): O=C1C(=O)c2ccccc2C(O)=C1CCCC1CCC2CCCCC2C1
InChIKey: IFXSMZUKQQEJIZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.47, ALogP 5.5, HBA 3, HBD 1, PSA 54.37, QED 0.73
Compound (SMILES): CC(C)N(CC1CC2c3ccccc3Cc3ccccc3N2O1)C(C)C
InChIKey: HXBMOXWVYIRYHK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for human cloned 5-hydroxytryptamine 2A receptor expressed in L929 cells using [125I]R91150 as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 350.51, ALogP 4.96, HBA 3, HBD 0, PSA 15.71, QED 0.77
Compound (SMILES): CS(=O)(=O)CCCCC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CCCC1
InChIKey: GRKQLMXUWWDASB-QFIPXVFZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Very late antigen 4/vascular cell adhesion molecule 1 interaction in ELISA
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 583.53, ALogP 5.13, HBA 5, HBD 3, PSA 129.64, QED 0.3
Compound (SMILES): Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(OCCC(=O)O)ccc43)cnc2n1
InChIKey: UYSWAPIEBMHQDF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Concentration required to inhibit the Pneumocystis carinii Dihydrofolate reductase by 50% was determined; Range: 19-29
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 455.48, ALogP 3.26, HBA 9, HBD 3, PSA 153.37, QED 0.39
Compound (SMILES): CN(C)CCCCC1CC2c3ccccc3Cc3ccccc3N2O1
InChIKey: RUNAWWHMBJYHQQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for human cloned 5-hydroxytryptamine 2A receptor expressed in L929 cells using [125I]R91150 as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 336.48, ALogP 4.57, HBA 3, HBD 0, PSA 15.71, QED 0.74
Compound (SMILES): C#CC[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CSC)NC(=O)c1nc2ccccc2[nH]1)C(=O)NCCN1CCOCC1
InChIKey: MDCNERSXJOKFTF-KHUDPXOFSA-N
Target: Saccharopepsin (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P07267
Assay: Binding affinity against saccharopepsin
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 640.85, ALogP 2.32, HBA 8, HBD 5, PSA 148.68, QED 0.18
Compound (SMILES): CCN(CC)CC1CC2c3ccccc3Cc3ccccc3N2O1
InChIKey: UOSUONQDJGNZCQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for human cloned 5-hydroxytryptamine 2A receptor expressed in L929 cells using [125I]R91150 as radioligand
Measurement: IC50 = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 322.45, ALogP 4.18, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): CC(C)C(NC(=O)C1CCCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)N2CCOCC2)cc1)C(C)C)C(=O)C(F)(F)C(F)(F)F
InChIKey: ZKYHPNVSPSJNRY-VNXZQDSDSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase in hamster lungs following 25 mg/kg pre-treatment before instillation of elastase.
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 646.65, ALogP 3.2, HBA 6, HBD 2, PSA 125.12, QED 0.38
Compound (SMILES): CCN(C(C)=O)C1CCN(CC[C@@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: GYZLSKRUVXZPIG-DEOSSOPVSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 471.67, ALogP 3.81, HBA 4, HBD 0, PSA 60.93, QED 0.53
Compound (SMILES): Clc1cccc(N2CCN(CC3CC4c5ccccc5Cc5ccccc5N4O3)CC2)c1
InChIKey: OZETYYSIKGRYTO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for human cloned 5-hydroxytryptamine 2A receptor expressed in L929 cells using [125I]R91150 as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 445.99, ALogP 5.32, HBA 4, HBD 0, PSA 18.95, QED 0.54
Compound (SMILES): c1ccc(N2CCN(CC3CC4c5ccccc5Cc5ccccc5N4O3)CC2)cc1
InChIKey: PZVJEHWECRAJMM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for human cloned 5-hydroxytryptamine 2A receptor expressed in L929 cells using [125I]R91150 as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 411.55, ALogP 4.66, HBA 4, HBD 0, PSA 18.95, QED 0.62
Compound (SMILES): CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)c1ccc(C(=O)N2CCOCC2)cc1)C(C)(C)C)C(=O)C(F)(F)C(F)(F)F
InChIKey: NPVAQLMYRQNOIS-NHNZYLEHSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase in hamster lungs following 25 mg/kg pre-treatment before instillation of elastase.
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 646.65, ALogP 3.2, HBA 6, HBD 2, PSA 125.12, QED 0.4
Compound (SMILES): CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)N2CCOCC2)cc1)C(C)C)C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: YSOLXHNWWGYKFY-NHNZYLEHSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase in hamster lungs following 25 mg/kg pre-treatment before instillation of elastase.
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 682.63, ALogP 3.45, HBA 6, HBD 2, PSA 125.12, QED 0.35
Compound (SMILES): CCN(C(=O)Oc1ccccc1)C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: IEWHJUCUTWJJSZ-HHHXNRCGSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 549.74, ALogP 5.47, HBA 5, HBD 0, PSA 70.16, QED 0.32
Compound (SMILES): CC(=O)OC1CC(C(=O)NC(C(=O)C(F)(F)C(F)(F)F)C(C)C)N(C(=O)[C@@H](NC(=O)c2ccc(C(=O)N3CCOCC3)cc2)C(C)C)C1
InChIKey: JHIFJZHGTKSYNZ-GVWQBGCGSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase in hamster lungs following 25 mg/kg pre-treatment before instillation of elastase.
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 690.66, ALogP 2.35, HBA 8, HBD 2, PSA 151.42, QED 0.27
Compound (SMILES): CC(C)C(NC(=O)C1CC(O)CN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)N2CCOCC2)cc1)C(C)C)C(=O)C(F)(F)C(F)(F)F
InChIKey: QEIZWOYASVGUQK-YTZNMQJJSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase in hamster lungs following 25 mg/kg pre-treatment before instillation of elastase.
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 648.63, ALogP 1.78, HBA 7, HBD 3, PSA 145.35, QED 0.33
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O
InChIKey: HNPFPERDNWXAGS-NFVOFSAMSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Bos taurus
UniProt: P37289
Assay: Displacement of [3H]PGF2 alpha from FP receptor in bovine corpus luteum membrane
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 390.52, ALogP 3.32, HBA 4, HBD 4, PSA 97.99, QED 0.32
Compound (SMILES): c1ccc(CNCCOCCOc2ccc(OCc3ccccc3)cc2)cc1
InChIKey: HMMHDEWDBYVAIU-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Compound was tested for inhibitory activity against squalene synthase using rat liver microsomal assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 377.48, ALogP 4.45, HBA 4, HBD 1, PSA 39.72, QED 0.47
Compound (SMILES): Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(O)ccc43)cnc2n1
InChIKey: XMDYYIQNDSEQJW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Concentration required to inhibit the Pneumocystis carinii Dihydrofolate reductase by 50% was determined; Range: 28-35
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 383.42, ALogP 3.11, HBA 8, HBD 3, PSA 127.07, QED 0.48
Compound (SMILES): Cc1c(C)n([C@@H](C)c2ccccc2)c2nc(-c3cccc(Cl)c3)nc(N)c12
InChIKey: AUONECWBDHODLJ-HNNXBMFYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Radioligand binding assay for [3H]-PIA affinity towards Adenosine A1 receptor of rat cerebral cortical membrane
Measurement: Ki = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 376.89, ALogP 5.56, HBA 4, HBD 1, PSA 56.73, QED 0.51
Compound (SMILES): Cc1c(C)n([C@@H](C)c2ccccc2)c2nc(-c3ccc(Cl)cc3)nc(N)c12
InChIKey: BPQQIMGQALKHSC-HNNXBMFYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Radioligand binding assay for [3H]-PIA affinity towards Adenosine A1 receptor of rat cerebral cortical membrane
Measurement: Ki = 878 nM (pChEMBL 6.059999942779541)
Descriptors: MW 376.89, ALogP 5.56, HBA 4, HBD 1, PSA 56.73, QED 0.51
Compound (SMILES): CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O
InChIKey: GGXICVAJURFBLW-CEYXHVGTSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 432.6, ALogP 4.19, HBA 5, HBD 3, PSA 86.99, QED 0.25
Compound (SMILES): CC(C)C(NC(=O)[C@H]1CCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)N2CCOCC2)cc1)C(C)C)C(=O)C(F)(F)C(F)(F)F
InChIKey: ZNBLKHJQRGAISE-TYVLQRECSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase in hamster lungs following 25 mg/kg pre-treatment before instillation of elastase.
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 618.6, ALogP 2.42, HBA 6, HBD 2, PSA 125.12, QED 0.39
Compound (SMILES): CCOC(=O)c1nc2c(O)nc3cc(N)ccc3n2n1
InChIKey: NOQPGSWCMNQGRA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards N-methyl-D-aspartate glutamate receptor 1 in rat cortical membranes using [3H]glycine as radioligand
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 273.25, ALogP 0.74, HBA 8, HBD 2, PSA 115.63, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(C#CCCN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: VIOYTEZUBLWNPQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat using [3H]raclopride as radioligand
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 382.53, ALogP 3.03, HBA 3, HBD 1, PSA 63.4, QED 0.81
Compound (SMILES): c1ccc2c(c1)CN(CC1CC3c4ccccc4Cc4ccccc4N3O1)C2
InChIKey: XKZZKFWMYWZWDI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for human cloned 5-hydroxytryptamine 2A receptor expressed in L929 cells using [125I]R91150 as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 368.48, ALogP 4.86, HBA 3, HBD 0, PSA 15.71, QED 0.64
Compound (SMILES): CC(C)C(NC(=O)[C@@H]1CSCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)N2CCOCC2)cc1)C(C)C)C(=O)C(F)(F)C(F)(F)F
InChIKey: UOYRSBVRAZEBTA-YSTUSHMSSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase in hamster lungs following 25 mg/kg pre-treatment before instillation of elastase.
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 650.67, ALogP 2.72, HBA 7, HBD 2, PSA 125.12, QED 0.37
Compound (SMILES): COc1cc(C(C2=C(O)C(=O)c3ccccc3C2=O)C2=C(O)C(=O)c3ccccc3C2=O)cc(OC)c1OC
InChIKey: XGMGLKKMIZOEMN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 526.5, ALogP 4.58, HBA 9, HBD 2, PSA 136.43, QED 0.47
Compound (SMILES): CN1CCN(CC2CC3c4ccccc4Cc4ccccc4N3O2)CC1
InChIKey: BELFTABQPVPWDW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for human cloned 5-hydroxytryptamine 2A receptor expressed in L929 cells using [125I]R91150 as radioligand
Measurement: IC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 349.48, ALogP 3.09, HBA 4, HBD 0, PSA 18.95, QED 0.83
Compound (SMILES): O=c1c(C(c2ccc3ccccc3c2)c2c(O)oc3cc(O)ccc3c2=O)c(O)oc2cc(O)ccc12
InChIKey: GYWHSOLTDQSFAQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3'-processing of DNA by HIV-1 integrase
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 494.46, ALogP 5.06, HBA 8, HBD 4, PSA 141.34, QED 0.27
Compound (SMILES): C(=C/c1ccc(OCCNCc2ccccc2)cc1)\c1ccccc1
InChIKey: JULVVHLOSOWTHY-VAWYXSNFSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Compound was tested for inhibitory activity against squalene synthase using rat liver microsomal assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 329.44, ALogP 5.03, HBA 2, HBD 1, PSA 21.26, QED 0.46
Compound (SMILES): O=c1c(C(c2ccccn2)c2c(O)oc3cc(O)ccc3c2=O)c(O)oc2cc(O)ccc12
InChIKey: GTEGCGXJONRRST-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3'-processing of DNA by HIV-1 integrase
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 445.38, ALogP 3.3, HBA 9, HBD 4, PSA 154.23, QED 0.33
Compound (SMILES): Cc1c(C)n([C@@H](C)c2ccccc2)c2nc(-c3ccccc3Cl)nc(N)c12
InChIKey: LMMWKBUULPTEDR-HNNXBMFYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Radioligand binding assay for [3H]-PIA affinity towards Adenosine A1 receptor of rat cerebral cortical membrane
Measurement: Ki = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 376.89, ALogP 5.56, HBA 4, HBD 1, PSA 56.73, QED 0.51
Compound (SMILES): CN(C(=O)[C@H](Cc1ccc(C(=N)NN)c(F)c1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1
InChIKey: FOXDLYNAIDWKIH-DEOSSOPVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human thrombin was determined in vitro.
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 511.62, ALogP 3.06, HBA 5, HBD 4, PSA 128.38, QED 0.16
Compound (SMILES): CCCc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(C(=N)NN)cc2F)C(=O)N(C)C2CCCC2)cc1
InChIKey: GDPVUDUCCFYPLP-QHCPKHFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human thrombin was determined in vitro.
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 503.64, ALogP 2.86, HBA 5, HBD 4, PSA 128.38, QED 0.17
Compound (SMILES): CC(C)C(CC(=O)N1CCOCC1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)C(F)(F)F)C(C)C
InChIKey: KQQLKIVPLPZVTD-YLGOGADGSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase in hamster lungs following 25 mg/kg pre-treatment before instillation of elastase.
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 527.53, ALogP 2.41, HBA 5, HBD 1, PSA 96.02, QED 0.46
Compound (SMILES): CCOC(=O)c1nc2c(O)nc3cc(C(F)(F)F)ccc3n2n1
InChIKey: WLRVXNXLXKIVIN-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards N-methyl-D-aspartate glutamate receptor 1 in rat cortical membranes using [3H]glycine as radioligand
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 326.23, ALogP 2.18, HBA 7, HBD 1, PSA 89.61, QED 0.73
Compound (SMILES): CCOC(=O)c1nc2c(O)nc3cc(Cl)c(Cl)cc3n2n1
InChIKey: RQNWUNKZHIRDDB-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards N-methyl-D-aspartate glutamate receptor 1 in rat cortical membranes using [3H]glycine as radioligand
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 327.13, ALogP 2.47, HBA 7, HBD 1, PSA 89.61, QED 0.73
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NCCCN1CCCCC1
InChIKey: ZOQDXQDYVXKISD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity against 5-HT4 receptor in rat esophageal muscularis mucosae
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 325.84, ALogP 2.54, HBA 4, HBD 2, PSA 67.59, QED 0.62
Compound (SMILES): O=C(O)c1nc2c(O)nc3ccccc3n2n1
InChIKey: LVSGNONSJATCHN-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards N-methyl-D-aspartate glutamate receptor 1 in rat cortical membranes using [3H]glycine as radioligand
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 230.18, ALogP 0.68, HBA 6, HBD 2, PSA 100.61, QED 0.64
Compound (SMILES): CCOC(=O)c1nc2c(O)nc3cc(Br)ccc3n2n1
InChIKey: YSKSIMDOBIUHLJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards N-methyl-D-aspartate glutamate receptor 1 in rat cortical membranes using [3H]glycine as radioligand
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 337.13, ALogP 1.92, HBA 7, HBD 1, PSA 89.61, QED 0.72
Compound (SMILES): CCOc1ccc(C(C2=C(O)C(=O)c3ccccc3C2=O)C2=C(O)C(=O)c3ccccc3C2=O)cc1OC
InChIKey: WSCYRPJCMJANNY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 510.5, ALogP 4.96, HBA 8, HBD 2, PSA 127.2, QED 0.48
Compound (SMILES): CSCCCCC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CCCC1
InChIKey: NINDZASVWFCXLL-QFIPXVFZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Very late antigen 4/vascular cell adhesion molecule 1 interaction in ELISA
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 551.54, ALogP 6.45, HBA 4, HBD 3, PSA 95.5, QED 0.26
Compound (SMILES): CCCN(C(=O)OCc1ccccc1)C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2cccc(Cl)c2)CC1
InChIKey: VHTGHUBHIIFLLJ-GDLZYMKVSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 612.24, ALogP 6.65, HBA 5, HBD 0, PSA 70.16, QED 0.22
Compound (SMILES): CN(C)OS(=O)(=O)c1ccc2nc(S(N)(=O)=O)sc2c1
InChIKey: GSDAWLJEZSFKIV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition of human Carbonic Anhydrase II
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 337.4, ALogP 0.13, HBA 8, HBD 1, PSA 119.66, QED 0.79
Compound (SMILES): Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(OCCCC(=O)O)ccc43)cnc2n1
InChIKey: ORMJWSHZQMNLEH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Concentration required to inhibit the Pneumocystis carinii Dihydrofolate reductase by 50% was determined; Range: 0.92-1.3
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 469.51, ALogP 3.65, HBA 9, HBD 3, PSA 153.37, QED 0.34
Compound (SMILES): c1ccc(CCNCCOc2ccc(OCc3ccccc3)cc2)cc1
InChIKey: YKBMAKCEYMJZBH-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Compound was tested for inhibitory activity against squalene synthase using rat liver microsomal assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 347.46, ALogP 4.48, HBA 3, HBD 1, PSA 30.49, QED 0.55
Compound (SMILES): O=c1c(C(c2cccnc2)c2c(O)oc3cc(O)ccc3c2=O)c(O)oc2cc(O)ccc12
InChIKey: VPZSZSLEYIXZRA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3'-processing of DNA by HIV-1 integrase
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 445.38, ALogP 3.3, HBA 9, HBD 4, PSA 154.23, QED 0.33
Compound (SMILES): Cc1c(F)c(Oc2cccc(CCC(=O)N(C)C)c2)nc(Oc2cccc(C(=N)N)c2)c1F
InChIKey: QFZAVAQYVKWCMB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human coagulation factor Xa (fXa)
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 454.48, ALogP 4.56, HBA 5, HBD 2, PSA 101.53, QED 0.38
Compound (SMILES): CCCCN1CCC(CCC(=O)c2cc(Cl)c(N)cc2OC)CC1
InChIKey: JBHLYIVFFLNISJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 352.91, ALogP 4.41, HBA 4, HBD 1, PSA 55.56, QED 0.56
Compound (SMILES): CCCCN(C(=O)OCc1ccccc1)C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: XEUUSWNADIRPSG-WJOKGBTCSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 591.82, ALogP 6.38, HBA 5, HBD 0, PSA 70.16, QED 0.22
Compound (SMILES): O=C(O)c1nc2c(O)nc3cc(Cl)ccc3n2n1
InChIKey: SXHAPWQPTVAVFJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards N-methyl-D-aspartate glutamate receptor 1 in rat cortical membranes using [3H]glycine as radioligand
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 264.63, ALogP 1.33, HBA 6, HBD 2, PSA 100.61, QED 0.69
Compound (SMILES): CCCCCCN1CCC(CCC(=O)c2cc(Cl)c(N)cc2OC)CC1
InChIKey: MXDVWWZJULUKCA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity against 5-HT4 receptor in rat esophageal muscularis mucosae
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 380.96, ALogP 5.19, HBA 4, HBD 1, PSA 55.56, QED 0.34