lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)C1(c2ccc(I)cc2)CCN(C)CC1.Cl
InChIKey: VOHMHZQXWNJQGG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [3H]DAMGO binding to mu-opioid receptor
Measurement: Ki = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 373.23, ALogP 2.82, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): CN1CCC(C#N)(c2ccc3ccccc3c2)CC1.Cl
InChIKey: BGOHVVNAGKBHOC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [3H]DAMGO binding to mu-opioid receptor at 100 uM
Measurement: Ki = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 250.34, ALogP 3.33, HBA 2, HBD 0, PSA 27.03, QED 0.78
Compound (SMILES): Br.C/N=c1/nc(-c2ccccc2)n(-c2ccccc2)s1
InChIKey: YJYGOWVFDGULLL-YFKNTREVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 267.36, ALogP 3.13, HBA 4, HBD 0, PSA 30.18, QED 0.7
Compound (SMILES): Cl.Cl.NCc1ccncc1N(C1CCCC1)C1CCCC1
InChIKey: DKIRVLAKYJAOJV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration for rat liver Monoamine oxidase A using 5-hydroxytryptamine
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.4, ALogP 3.23, HBA 3, HBD 1, PSA 42.15, QED 0.9
Compound (SMILES): CCOC(=O)C1(c2ccc3ccccc3c2)CCN(C)CC1.Cl
InChIKey: RRHSRKHOKBKDRY-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]-nisoxetine binding to rat norepinephrine transporter
Measurement: Ki = 71100 nM (pChEMBL 4.150000095367432)
Descriptors: MW 297.4, ALogP 3.37, HBA 3, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1.Cl.Cl.Cl
InChIKey: QDUDBLVWOSYWID-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of 8-OH-DPAT from human 5-hydroxytryptamine 1A receptor expressed in chinese hamster ovary cells
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 422.57, ALogP 3.83, HBA 5, HBD 0, PSA 48.91, QED 0.68
Compound (SMILES): CCCNc1cncc(N(C)CCC)c1CN.Cl.Cl
InChIKey: AOPHNCKCZULMHY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory concentration for rat liver Monoamine oxidase B using beta-phenylethylamine
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 236.36, ALogP 2.21, HBA 4, HBD 2, PSA 54.18, QED 0.76
Compound (SMILES): CN(C)Cc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1.Cl
InChIKey: CASCTHHMARGRLB-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity against human plasmin
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 528.47, ALogP 4.25, HBA 9, HBD 2, PSA 120.03, QED 0.32
Compound (SMILES): Cl.Cl.NCc1ccncc1NC1CCCCCC1.O
InChIKey: MJNVPXPGPUYYAL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory concentration for rat liver Monoamine oxidase B using beta-phenylethylamine
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 219.33, ALogP 2.68, HBA 3, HBD 2, PSA 50.94, QED 0.77
Compound (SMILES): CN(C)c1nc(NC[C@H]2CC[C@H](CNS(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12.Cl
InChIKey: SMEDDEAAKQVMQD-BHQIMSFRSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibitory activity against alpha-2A adrenergic receptor by using [3H]MK-912 as radioligand expressed in COS-1 cells
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 616.5, ALogP 5.55, HBA 7, HBD 2, PSA 96.45, QED 0.33
Compound (SMILES): Cl.O=C(O)CC(NC(=O)CCC(=O)Nc1ccc2c(c1)CNC2)c1ccccc1
InChIKey: RBABMOJRGASPSQ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of FITC-labeled fibrinogen binding to alphaIIb-beta3 receptor of human platelets
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 381.43, ALogP 2.34, HBA 4, HBD 4, PSA 107.53, QED 0.56
Compound (SMILES): CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1.Cl
InChIKey: QVPSGVSNYPRFAS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 301.39, ALogP 2.87, HBA 4, HBD 3, PSA 61.72, QED 0.74
Compound (SMILES): Cl.O=C(O)CCNC(=O)CCC(=O)Nc1ccc2c(c1)CNC2
InChIKey: YOZDIPFCRSIQFR-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of FITC-labeled fibrinogen binding to alphaIIb-beta3 receptor of human platelets
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 305.33, ALogP 0.6, HBA 4, HBD 4, PSA 107.53, QED 0.59
Compound (SMILES): Cl.Cl.NCCCCNCc1c2ccccc2cc2ccccc12
InChIKey: SMKJNUOLUJELSZ-UHFFFAOYSA-N
Target: Putative amino acid permease/transporter (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: D5FGE8
Assay: Inhibition of Trypanosoma cruzi Y epimastigotes PAT assessed as reduction in [3H]--spermidine uptake after 10 mins by liquid scintillation counting method
Measurement: IC50 = 8780 nM (pChEMBL 5.059999942779541)
Descriptors: MW 278.4, ALogP 3.82, HBA 2, HBD 2, PSA 38.05, QED 0.53
Compound (SMILES): CCCCCCCCc1ccc(-c2c[nH]c(C(N)(CO)CO)n2)cc1.Cl
InChIKey: YUVOWUVQMVCDFY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Effective concentration against sphingosine 1-phosphate receptor 5 determined by a [c-35S]-GTP binding assay
Measurement: EC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 345.49, ALogP 3.12, HBA 4, HBD 4, PSA 95.16, QED 0.47
Compound (SMILES): CCCCCCCCc1ccc(-c2c[nH]c(C(N)(CO)COP(=O)(O)O)n2)cc1.Cl
InChIKey: YNSCJMDJHNNOKF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Effective concentration against sphingosine 1-phosphate receptor 3 determined by a [c-35S]-GTP binding assay
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 425.47, ALogP 3.24, HBA 5, HBD 5, PSA 141.69, QED 0.24
Compound (SMILES): Cl.O=[N+]([O-])c1ccc2c(c1)C1CNCC2C1
InChIKey: MNUYETBHIOAUGE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of [125I]alpha-bungarotoxin binding to nicotinic acetylcholine receptor alpha-7 subunit in rat GH4C1 cells
Measurement: Ki = 7340 nM (pChEMBL 5.130000114440918)
Descriptors: MW 204.23, ALogP 1.77, HBA 3, HBD 1, PSA 55.17, QED 0.56
Compound (SMILES): CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H]2CN[C@@H](C3CC3)CN2)CC1.Cl.Cl
InChIKey: QCTOKJKUSCZSDU-PWSSFSMVSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Concentration of compound at 50% maximum cAMP accumulation mediated by human melanocortin 5 receptor
Measurement: EC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 583.79, ALogP 3.3, HBA 5, HBD 4, PSA 102.57, QED 0.38
Compound (SMILES): CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H]2CN[C@@H](C(C)(C)C)CN2)CC1.Cl.Cl
InChIKey: CFUPIPMTRHVHLI-MBLUMGMJSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Concentration of compound at 50% maximum cAMP accumulation mediated by human melanocortin 5 receptor
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 599.84, ALogP 3.93, HBA 5, HBD 4, PSA 102.57, QED 0.38
Compound (SMILES): CO[C@H]1CC2C[C@H](OC(c3ccccc3)c3ccc(Cl)cc3)CC1N2C.Cl
InChIKey: UCNVSBQROAIZQM-PTBTZKMRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from Serotonin transporter of rat caudate putamen
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.91, ALogP 4.7, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): Cl.Cl.Oc1nc(Nc2ccccc2)nc2c1ncn2CCCCN1CCCC2CCCCC21
InChIKey: VGCPUOLHILBVJJ-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Binding affinity for herpes simplex virus type 1 thymidine kinase
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 420.56, ALogP 4.71, HBA 7, HBD 2, PSA 79.1, QED 0.54
Compound (SMILES): CCOC(=O)C(c1ccccc1)C1CCCCN1.Cl
InChIKey: ZNSNAOXTBUHNKX-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine uptake in HEK293 cells expressing human norepinephrine transporter
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 247.34, ALogP 2.48, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): CO[C@H]1CC2C[C@H](OC(c3ccccc3)c3ccccc3)CC1N2C.Cl
InChIKey: KYZSTRAQAABJLW-JZPCNNKFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from Serotonin transporter of rat caudate putamen
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.46, ALogP 4.04, HBA 3, HBD 0, PSA 21.7, QED 0.82
Compound (SMILES): CC(C)[C@H]1CN[C@H](C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)CN1.Cl.Cl
InChIKey: OPCVENRLNSEHOK-PWSSFSMVSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Concentration of compound at 50% maximum cAMP accumulation mediated by human melanocortin 5 receptor
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 585.81, ALogP 3.54, HBA 5, HBD 4, PSA 102.57, QED 0.37
Compound (SMILES): CC[C@H]1CN[C@H](C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)CN1.Cl.Cl
InChIKey: NUGAYJJEISAXTE-IWVAZBPISA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Concentration of compound at 50% maximum cAMP accumulation mediated by human melanocortin 5 receptor
Measurement: EC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 571.78, ALogP 3.3, HBA 5, HBD 4, PSA 102.57, QED 0.38
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(N)c3C(C1)C2.Cl
InChIKey: PIFZZHUTNUAVBT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method
Measurement: IC50 = 1.07 nM (pChEMBL 8.970000267028809)
Descriptors: MW 284.79, ALogP 4.47, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): CCCCCCCCCCCCCCC(=O)NC1CCNCC1.Cl
InChIKey: JQFRRPWCMNHCAV-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(o) subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P09471
Assay: Concentration required to stimulate binding of [35S]GTP-gamma-S, with G alpha o1
Measurement: EC50 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 324.55, ALogP 4.95, HBA 2, HBD 2, PSA 41.13, QED 0.44
Compound (SMILES): CCCCCCCCCCCCCCC(=O)N1CCC(CCC2CCNCC2)CC1.Cl
InChIKey: XOIVJDKSJDFOKW-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(o) subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P09471
Assay: Concentration required to stimulate binding of [35S]GTP-gamma-S, with G alpha o1
Measurement: EC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 420.73, ALogP 7.1, HBA 2, HBD 1, PSA 32.34, QED 0.27
Compound (SMILES): CCCCCCCCCCCCCCC(=O)N1CCC(C2CCN(C)CC2)CC1.Cl
InChIKey: GTBLTTHFMZWDKS-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(o) subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P09471
Assay: Concentration required to stimulate binding of [35S]GTP-gamma-S, with G alpha o1
Measurement: EC50 = 34900 nM (pChEMBL 4.460000038146973)
Descriptors: MW 406.7, ALogP 6.66, HBA 2, HBD 0, PSA 23.55, QED 0.3
Compound (SMILES): C[C@H]1CN[C@H](C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)CN1.Cl.Cl
InChIKey: QSQPOAQIHWOWKW-DQWWOMFWSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Concentration of compound at 50% maximum cAMP accumulation mediated by human melanocortin 5 receptor
Measurement: EC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 557.75, ALogP 2.91, HBA 5, HBD 4, PSA 102.57, QED 0.41
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCNc4c5c(nc6ccccc46)CCCC5)c3C(C1)C2.Cl.Cl
InChIKey: WNHCLTRZVPZNOS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against Acetylcholinesterase from human erythrocytes
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 579.23, ALogP 9.79, HBA 4, HBD 2, PSA 49.84, QED 0.15
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCNc4c5c(nc6ccccc46)CCCC5)c3C(C1)C2.Cl.Cl
InChIKey: NGVCRUNCIYXKEW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against Acetylcholinesterase from human erythrocytes
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 593.26, ALogP 10.18, HBA 4, HBD 2, PSA 49.84, QED 0.13
Compound (SMILES): CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H]2CN[C@@H](C3(C)CC3)CN2)CC1.Cl.Cl
InChIKey: SAHXQJNTLOOPJJ-MBLUMGMJSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Concentration of compound at 50% maximum cAMP accumulation mediated by human melanocortin 5 receptor
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 597.82, ALogP 3.69, HBA 5, HBD 4, PSA 102.57, QED 0.37
Compound (SMILES): CP(=O)(O)CC[C@H](N)C(=O)O.Cl
InChIKey: GCZPTWOGXDBENT-WCCKRBBISA-N
Target: Glutamine synthetase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A9C5
Assay: Binding affinity towards glutamine synthetase
Measurement: Ki = 599.79 nM (pChEMBL 6.21999979019165)
Descriptors: MW 181.13, ALogP -0.31, HBA 3, HBD 3, PSA 100.62, QED 0.52
Compound (SMILES): Cl.N[C@@H](CCP(=O)(O)CO)C(=O)O
InChIKey: PSRURHZIGFTKJI-WCCKRBBISA-N
Target: Glutamine synthetase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A9C5
Assay: Binding affinity towards glutamine synthetase
Measurement: Ki = 2098.94 nM (pChEMBL 5.679999828338623)
Descriptors: MW 197.13, ALogP -0.99, HBA 4, HBD 4, PSA 120.85, QED 0.42
Compound (SMILES): CCCCCCCCCCCCCCCCC(=O)N1CCC(C2CCNCC2)CC1.Cl
InChIKey: LWHTUDCCWJHTOM-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(o) subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P09471
Assay: Concentration required to stimulate binding of [35S]GTP-gamma-S, with G alpha o1
Measurement: EC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 420.73, ALogP 7.1, HBA 2, HBD 1, PSA 32.34, QED 0.27
Compound (SMILES): C[C@@H](N)P(=O)(O)CC[C@H](N)C(=O)O.Cl
InChIKey: UQLYWMMBBDDWEV-FHAQVOQBSA-N
Target: Glutamine synthetase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A9C5
Assay: Binding affinity towards glutamine synthetase
Measurement: Ki = 3396.25 nM (pChEMBL 5.46999979019165)
Descriptors: MW 210.17, ALogP -0.64, HBA 4, HBD 4, PSA 126.64, QED 0.45
Compound (SMILES): CCCCCCCCCCCCCCCCC(=O)N1CCC(C2CCN(C)CC2)CC1.Cl
InChIKey: MIPPQSMGXUIDMK-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(o) subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P09471
Assay: Concentration required to stimulate binding of [35S]GTP-gamma-S, with G alpha o1
Measurement: EC50 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 434.75, ALogP 7.44, HBA 2, HBD 0, PSA 23.55, QED 0.24
Compound (SMILES): C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1NC(N)=O.Cl
InChIKey: FRUCNQBAWUHKLS-PFEQFJNWSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P51675
Assay: Antagonistic activity at mouse CCR1 in CHO-K1 cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 434.9, ALogP 3.08, HBA 4, HBD 2, PSA 87.9, QED 0.73
Compound (SMILES): CCCCCCCCCCCCCCCN1CCC(NC2CCNCC2)CC1.Cl
InChIKey: CXCCWMFSHSCVTN-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(o) subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P09471
Assay: Concentration required to stimulate binding of [35S]GTP-gamma-S, with G alpha o1
Measurement: EC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 393.7, ALogP 5.88, HBA 3, HBD 2, PSA 27.3, QED 0.32
Compound (SMILES): CCCCCCCCCCCCC(=O)N1CCC(C2CCNCC2)CC1.Cl
InChIKey: GIIGOLSRWHPRTD-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(o) subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P09471
Assay: Concentration required to stimulate binding of [35S]GTP-gamma-S, with G alpha o1
Measurement: EC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 364.62, ALogP 5.54, HBA 2, HBD 1, PSA 32.34, QED 0.46
Compound (SMILES): CCCCCCCCCCCCCCCNC(=O)C1CCNCC1.Cl
InChIKey: IROAKSCQFSGPRZ-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(o) subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P09471
Assay: Concentration required to stimulate binding of [35S]GTP-gamma-S, with G alpha o1
Measurement: EC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 338.58, ALogP 5.19, HBA 2, HBD 2, PSA 41.13, QED 0.4
Compound (SMILES): CCCCCCCCCCCCCCCN1CCN(N)CC1.Cl
InChIKey: UMCYGOFMOSDSGD-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(o) subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P09471
Assay: Concentration required to stimulate binding of [35S]GTP-gamma-S, with G alpha o1
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 311.56, ALogP 4.57, HBA 3, HBD 1, PSA 32.5, QED 0.38
Compound (SMILES): CCCCCCCCCCCCCCC(=O)N1CCC(CCC2CCN(C)CC2)CC1.Cl
InChIKey: QLNDCGXDJANULA-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(o) subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P09471
Assay: Concentration required to stimulate binding of [35S]GTP-gamma-S, with G alpha o1
Measurement: EC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 434.75, ALogP 7.44, HBA 2, HBD 0, PSA 23.55, QED 0.24
Compound (SMILES): CCCCCCCCCCCCCCC(=O)N1CCC(C2CCNCC2)CC1.Cl
InChIKey: DUEPTAHDYFJSQR-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(o) subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P09471
Assay: Concentration required to stimulate binding of [35S]GTP-gamma-S, with G alpha o1
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 392.67, ALogP 6.32, HBA 2, HBD 1, PSA 32.34, QED 0.35
Compound (SMILES): CCCCCCCCCCCCCCCNN1CCNCC1.Cl
InChIKey: OPWLDBYHICQLDM-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(o) subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P09471
Assay: Concentration required to stimulate binding of [35S]GTP-gamma-S, with G alpha o1
Measurement: EC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 311.56, ALogP 4.49, HBA 3, HBD 2, PSA 27.3, QED 0.44
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)O)cc4)nc32)[C@H](O)[C@@H]1O.Cl
InChIKey: QPHVMNOEKKJYJO-MJWSIIAUSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 499.53, ALogP -0.16, HBA 11, HBD 6, PSA 197.74, QED 0.22
Compound (SMILES): CCCCCCCCCCCCCCCNC(=O)C1CCN(CCNC=O)CC1.Cl
InChIKey: YOOHZUDLAQSBBY-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(o) subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P09471
Assay: Concentration required to stimulate binding of [35S]GTP-gamma-S, with G alpha o1
Measurement: EC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 409.66, ALogP 4.65, HBA 3, HBD 2, PSA 61.44, QED 0.24
Compound (SMILES): Cl.Cl.Oc1nc(O)c(Br)c(NCCNc2nc(O)nc(O)c2Br)n1
InChIKey: VWHIDMXMUZLBFI-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human TP purified from placenta
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 438.04, ALogP 1.14, HBA 10, HBD 6, PSA 156.54, QED 0.37
Compound (SMILES): Cl.OCC1CCN(c2nc(O)nc(O)c2Br)CC1
InChIKey: GQEHWPKBZPJNDL-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human TP purified from placenta
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 304.14, ALogP 0.86, HBA 6, HBD 3, PSA 89.71, QED 0.75
Compound (SMILES): Cl.OCC1CCCN(c2nc(O)nc(O)c2Br)C1
InChIKey: ADLHHLZVQNILMT-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human TP purified from placenta
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 304.14, ALogP 0.86, HBA 6, HBD 3, PSA 89.71, QED 0.75
Compound (SMILES): Cl.OCCC1CCN(c2nc(O)nc(O)c2Cl)CC1
InChIKey: CRQFGYQFQOYTFD-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human TP purified from placenta
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 273.72, ALogP 1.14, HBA 6, HBD 3, PSA 89.71, QED 0.77
Compound (SMILES): Cl.OCC1CCCCN1c1nc(O)nc(O)c1Br
InChIKey: BWRZIISCJHEDSC-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human TP purified from placenta
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 304.14, ALogP 1, HBA 6, HBD 3, PSA 89.71, QED 0.76
Compound (SMILES): Cl.OCC1CCCN(c2nc(O)nc(O)c2Cl)C1
InChIKey: OTPQPUXGCJADQP-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human TP purified from placenta
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 259.69, ALogP 0.75, HBA 6, HBD 3, PSA 89.71, QED 0.73
Compound (SMILES): Cl.Oc1nc(O)c(Br)c(N2CCOCC2)n1
InChIKey: ATGBJYOQEQMZHR-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human TP purified from placenta
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 276.09, ALogP 0.49, HBA 6, HBD 2, PSA 78.71, QED 0.78
Compound (SMILES): Cl.Oc1nc(O)c(Br)c(NC2CC2)n1
InChIKey: CUQFSKAHEOAMRH-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human TP purified from placenta
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 246.06, ALogP 1.22, HBA 5, HBD 3, PSA 78.27, QED 0.73
Compound (SMILES): Cl.Cn1cc2c(nc(NC(=O)Nc3cccnc3)n3nc(-c4ccco4)nc23)n1
InChIKey: XGCQBFAGKHCCMK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of NECA-stimulated cAMP accumulation in CHO cells expressing human adenosine A2B receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 375.35, ALogP 2.31, HBA 9, HBD 2, PSA 128.06, QED 0.5
Compound (SMILES): Cl.Cn1cc2c(nc(NC(=O)Nc3ccccn3)n3nc(-c4ccco4)nc23)n1
InChIKey: VDZUWSJFZZVUNH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of NECA-stimulated cAMP accumulation in CHO cells expressing human adenosine A2B receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 375.35, ALogP 2.31, HBA 9, HBD 2, PSA 128.06, QED 0.5
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl
InChIKey: BLFQGGGGFNSJKA-XHXSRVRCSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 306.24, ALogP 5.18, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): C[C@H]1CO[C@@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1.Cl
InChIKey: UWYBMGBXHNOTPP-MELYUZJYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen HO1
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 306.79, ALogP 3.3, HBA 4, HBD 0, PSA 36.28, QED 0.85
Compound (SMILES): C[C@H]1CO[C@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1.Cl
InChIKey: UWYBMGBXHNOTPP-LINSIKMZSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen HO1
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 306.79, ALogP 3.3, HBA 4, HBD 0, PSA 36.28, QED 0.85
Compound (SMILES): Cl.NCCc1c[nH]c2ccc(O)cc12
InChIKey: MDIGAZPGKJFIAH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 176.22, ALogP 1.37, HBA 2, HBD 3, PSA 62.04, QED 0.65
Compound (SMILES): Cl.Oc1nc(O)c(Br)c(N2CCC2)n1
InChIKey: COPRCCHJEUKSCN-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human TP purified from placenta
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 246.06, ALogP 0.86, HBA 5, HBD 2, PSA 69.48, QED 0.77
Compound (SMILES): C[C@@H]1CO[C@@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1.Cl
InChIKey: UWYBMGBXHNOTPP-OALZAMAHSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen HO1
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 306.79, ALogP 3.3, HBA 4, HBD 0, PSA 36.28, QED 0.85
Compound (SMILES): Cl.NNC/C(=C/F)c1ccccc1
InChIKey: RROKVPAOLJHHES-BORNJIKYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 166.2, ALogP 1.46, HBA 2, HBD 2, PSA 38.05, QED 0.53
Compound (SMILES): C=C(CNN)c1ccccc1.Cl
InChIKey: SSRWZZHWIPKMCQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 148.21, ALogP 1.16, HBA 2, HBD 2, PSA 38.05, QED 0.5
Compound (SMILES): Cl.OCCC1CCN(c2nc(O)nc(O)c2Br)CC1
InChIKey: UMZLGOBBRXUGIC-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human TP purified from placenta
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 318.17, ALogP 1.25, HBA 6, HBD 3, PSA 89.71, QED 0.78
Compound (SMILES): C=C(CNN)c1ccc(F)cc1.Cl
InChIKey: BFBOKQZHPXQQBZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 166.2, ALogP 1.3, HBA 2, HBD 2, PSA 38.05, QED 0.52
Compound (SMILES): C=C(CNN)c1ccc(Cl)cc1.Cl
InChIKey: UYHBBRNZXFPZDY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 182.65, ALogP 1.82, HBA 2, HBD 2, PSA 38.05, QED 0.55
Compound (SMILES): Cl.NNc1nc(O)nc(O)c1Cl
InChIKey: CEUAYFMFBGNGQD-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human TP purified from placenta
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 176.56, ALogP -0.17, HBA 6, HBD 4, PSA 104.29, QED 0.35
Compound (SMILES): Cl.NNc1nc(O)nc(O)c1Br
InChIKey: FSNHPVKPJNIXAD-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human TP purified from placenta
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 221.01, ALogP -0.06, HBA 6, HBD 4, PSA 104.29, QED 0.39
Compound (SMILES): Cl.Oc1nc(O)c(Cl)c(N2CCCCC2)n1
InChIKey: BOUXRWRHUIDMFI-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human TP purified from placenta
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 229.67, ALogP 1.53, HBA 5, HBD 2, PSA 69.48, QED 0.76
Compound (SMILES): Cl.Oc1nc(O)c(Cl)c(N2CCC2)n1
InChIKey: QJLBGSOCFRJZHB-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human TP purified from placenta
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 201.61, ALogP 0.75, HBA 5, HBD 2, PSA 69.48, QED 0.7
Compound (SMILES): Cl.Oc1nc(O)c(Cl)c(N2CCOCC2)n1
InChIKey: HYEIMQTUVHKNSV-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human TP purified from placenta
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 231.64, ALogP 0.38, HBA 6, HBD 2, PSA 78.71, QED 0.73
Compound (SMILES): Cl.Oc1nc(O)c(Cl)c(N2CCCC2)n1
InChIKey: OLFJRMXJJURDNE-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human TP purified from placenta
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 215.64, ALogP 1.14, HBA 5, HBD 2, PSA 69.48, QED 0.74
Compound (SMILES): Cl.NCCCC[C@H](NC(=O)c1ccc(F)c(F)c1)C(=O)c1noc(Cc2ccc(OCCc3ccc(Cl)c(Cl)c3)cc2)n1
InChIKey: OQXHDVFOGPLGCK-SNYZSRNZSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of kallikrein
Measurement: Ki = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 617.48, ALogP 5.98, HBA 7, HBD 2, PSA 120.34, QED 0.13
Compound (SMILES): Cl.Clc1ccc(CCC2(Cn3ccnc3)SCCS2)cc1
InChIKey: DJBGRCOOQBULMJ-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of Sprague-Dawley rat brain HO2
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.9, ALogP 4.35, HBA 4, HBD 0, PSA 17.82, QED 0.81
Compound (SMILES): CCCCN1C(=O)C(CC(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl
InChIKey: UXAMBBJHHKLTIB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 expressed in HOS cells assessed as inhibition of cell fusion with HIV gp120 expressing HEK293 cells by LTR luciferase assay
Measurement: IC50 = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 477.65, ALogP 4.99, HBA 4, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): CCCN1C(=O)[C@@H](CC2CCCCC2)NC(=O)C12CCN(CCCCCCc1ccccc1)CC2.Cl
InChIKey: WGUYPESPPJOOPZ-HZPIKELBSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity against human recombinant CXCR4 expressed in CHO cells assessed as inhibition of human SDF1-alpha-stimulated calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.73, ALogP 5.33, HBA 3, HBD 1, PSA 52.65, QED 0.43
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc3ncnn3c2)cc1)[C@H](N)C(=O)N1CCC(F)(F)C1.Cl
InChIKey: GASPARHQYMAFGL-HLRBRJAUSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 442.47, ALogP 1.76, HBA 6, HBD 1, PSA 96.83, QED 0.65
Compound (SMILES): CCCN1C(=O)C(CC(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl
InChIKey: OPKLSYUXWNQNIU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of radio-isotope labeled MIP1-alpha binding to human recombinant CCR5
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 463.62, ALogP 4.6, HBA 4, HBD 1, PSA 61.88, QED 0.62
Compound (SMILES): F.O=C1NCC(c2ccc(F)cc2)C12CCN(C1(c3ccc(F)cc3)CCCCC1)CC2
InChIKey: CNGFCYGOJBXWEB-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at GlyT2
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.54, ALogP 5.12, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): Cl.Clc1ccccc1CC(c1ccccc1)N1CCNCC1
InChIKey: IBUZSMCHAASZTO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 300.83, ALogP 3.53, HBA 2, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): CCCN1C(=O)[C@@H](CC(C)C)NC(=O)C12CCN(CCCCCCc1ccccc1)CC2.Cl
InChIKey: MQLPJHNIFFGCRL-GJFSDDNBSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against human recombinant CCR2 expressed in CHO cells assessed as inhibition of human MCP1-stimulated calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.66, ALogP 4.41, HBA 3, HBD 1, PSA 52.65, QED 0.52
Compound (SMILES): CCCN1C(=O)[C@H](CC(C)C)NC(=O)C12CCN(CCCCCCc1ccccc1)CC2.Cl
InChIKey: MQLPJHNIFFGCRL-JIDHJSLPSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against human recombinant CCR2 expressed in CHO cells assessed as inhibition of human MCP1-stimulated calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.66, ALogP 4.41, HBA 3, HBD 1, PSA 52.65, QED 0.52
Compound (SMILES): CCCCN1C(=O)C(CC(C)C)NC(=O)C12CCN(CCCCCCc1ccccc1)CC2.Cl
InChIKey: HUECWOAULRMBJK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of radio-isotope labeled MIP1-alpha binding to human recombinant CCR5
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 455.69, ALogP 4.8, HBA 3, HBD 1, PSA 52.65, QED 0.46
Compound (SMILES): CCCCN1C(=O)C(CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl
InChIKey: PIMBSDCVZVPYEY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 517.71, ALogP 5.91, HBA 4, HBD 1, PSA 61.88, QED 0.45
Compound (SMILES): Cl.Cl.c1ccc2c(C3CCN(CCCN4CCCCC4)CC3)c[nH]c2c1
InChIKey: OSWFUFTXUNZOEF-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human adrenergic Alpha-1D receptor
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 325.5, ALogP 4.22, HBA 2, HBD 1, PSA 22.27, QED 0.89
Compound (SMILES): Cl.Cl.c1ccc2c(C3CCN(CCCCCN4CCCCC4)CC3)c[nH]c2c1
InChIKey: MZDFHYLRHMOQGE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from adrenergic alpha-1A receptor in rat submaxillary gland membranes
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 353.55, ALogP 5, HBA 2, HBD 1, PSA 22.27, QED 0.71
Compound (SMILES): Br.N=C(N)NCCSC(=N)N
InChIKey: IWTDNEMUIUNTEA-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor in SK-N-MC cells assessed as inhibition of forskolin-induced cAMP-mediated CRE-beta galactosidase activity
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 161.23, ALogP -0.9, HBA 3, HBD 5, PSA 111.77, QED 0.21
Compound (SMILES): CCOc1ccccc1C[C@H](c1ccccc1)N1CCNCC1.Cl
InChIKey: YIQFFQJVNKNCNB-FSRHSHDFSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 310.44, ALogP 3.27, HBA 3, HBD 1, PSA 24.5, QED 0.89
Compound (SMILES): Cl.O[C@H]1CCN2CCCC[C@@H]2[C@H]1c1ccc(Cl)c(Cl)c1
InChIKey: URABJMZZEPRJEN-USAYTKQKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from 5HTT in Sprague-Dawley rat cerebrum
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 300.23, ALogP 3.7, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): CC(C)N1CCC(C(CN2CCN(CCCc3c(F)cccc3-c3ccccc3)CC2)c2ccc(F)cc2)CC1.Cl
InChIKey: BAQYWGBCOAKLHX-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in rat cortical membrane
Measurement: IC50 = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 545.76, ALogP 7.09, HBA 3, HBD 0, PSA 9.72, QED 0.27
Compound (SMILES): CC(C)N1CCC(C(CN2CCN(CCCc3ccccc3-c3cccc(F)c3)CC2)c2ccc(F)cc2)CC1.Cl
InChIKey: ZLNBFWGNXAOCFF-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in rat cortical membrane
Measurement: IC50 = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 545.76, ALogP 7.09, HBA 3, HBD 0, PSA 9.72, QED 0.27
Compound (SMILES): CC(C)N1CCC(C(CN2CCN(CCCc3ccccc3-c3ccc(F)cc3)CC2)c2ccc(F)cc2)CC1.Cl
InChIKey: VLPFGINLTRNXFI-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in rat cortical membrane
Measurement: IC50 = 729 nM (pChEMBL 6.139999866485596)
Descriptors: MW 545.76, ALogP 7.09, HBA 3, HBD 0, PSA 9.72, QED 0.27
Compound (SMILES): Cl.c1ccc([C@H]2CCCN3CCCC[C@H]23)cc1
InChIKey: LDFFZPCCAMAFIV-CTHHTMFSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from 5HTT in Sprague-Dawley rat cerebrum
Measurement: Ki = 5140 nM (pChEMBL 5.289999961853027)
Descriptors: MW 215.34, ALogP 3.42, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): Cl.Clc1ccc([C@H]2CCCN3CCCC[C@H]23)cc1Cl
InChIKey: VCVXXEBJSGAQKK-XRZFDKQNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from 5HTT in Sprague-Dawley rat cerebrum
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 284.23, ALogP 4.73, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): Cl.c1ccc(C2CCCNC2)cc1
InChIKey: OKVMJYYCFLIGFJ-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat cortical tissue
Measurement: Ki = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 161.25, ALogP 2.15, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): Cl.Clc1ccccc1[C@H]1CCCN2CCCC[C@H]12
InChIKey: GJFINOOLQPMROU-SWYZXDRTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from 5HTT in Sprague-Dawley rat cerebrum
Measurement: Ki = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 249.78, ALogP 4.07, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): Cl.Clc1ccc([C@@H]2CCCN3CCCC[C@H]23)cc1Cl
InChIKey: VCVXXEBJSGAQKK-SBKWZQTDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from 5HTT in Sprague-Dawley rat cerebrum
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 284.23, ALogP 4.73, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): Cl.O[C@@H]1CCN2CCCC[C@@H]2[C@H]1c1ccc(Cl)c(Cl)c1
InChIKey: URABJMZZEPRJEN-RFMLDLTKSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat cortical tissue
Measurement: Ki = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 300.23, ALogP 3.7, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): Cl.OC[C@H](c1ccc(Cl)c(Cl)c1)[C@H]1CCCCN1
InChIKey: YPADRBKCIWLELG-HTMVYDOJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from 5HTT in Sprague-Dawley rat cerebrum
Measurement: Ki = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 274.19, ALogP 3.21, HBA 2, HBD 2, PSA 32.26, QED 0.89
Compound (SMILES): COC(=O)[C@@H](c1ccc(Cl)c(Cl)c1)[C@H]1CCCCN1.Cl
InChIKey: DJQISAOWJXQDPU-KZCZEQIWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake at DAT in Sprague-Dawley rat striatum
Measurement: IC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 302.2, ALogP 3.39, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): COc1ccc2ccccc2c1CCCCN1CCN(CC(c2ccc(F)cc2)C2CCN(C(C)C)CC2)CC1.Cl
InChIKey: ISYSUUGKBGYVMF-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in rat cortical membrane
Measurement: IC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 545.79, ALogP 6.83, HBA 4, HBD 0, PSA 18.95, QED 0.25
Compound (SMILES): CC(C)N1CCC(C(CN2CCN(CCCc3cccc(F)c3-c3ccccc3)CC2)c2ccc(F)cc2)CC1.Cl
InChIKey: XIBZNXMOPGDVLO-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in rat cortical membrane
Measurement: IC50 = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 545.76, ALogP 7.09, HBA 3, HBD 0, PSA 9.72, QED 0.27
Compound (SMILES): CO[C@H]1CCN2CCCC[C@@H]2[C@H]1c1ccccc1.Cl
InChIKey: WDSMSCHEQIXUJD-GBEOHXTHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from 5HTT in Sprague-Dawley rat cerebrum
Measurement: Ki = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 245.37, ALogP 3.04, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CC[C@@H]1CCN2CCCC[C@@H]2[C@H]1c1ccccc1.Cl
InChIKey: XJNKFUUVWLYXGD-XJEXWWMKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from 5HTT in Sprague-Dawley rat cerebrum
Measurement: Ki = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 243.39, ALogP 4.05, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CC[C@@H]1CCN2CCCC[C@@H]2[C@H]1c1ccc(Cl)c(Cl)c1.Cl
InChIKey: HUUJMSFYDLFPNY-PFPPSEMHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from 5HTT in Sprague-Dawley rat cerebrum
Measurement: Ki = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 312.28, ALogP 5.36, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): Cl.O[C@H]1CCN2CCCC[C@@H]2[C@H]1c1ccccc1
InChIKey: ZYCQOOTTYWMTMZ-USAYTKQKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake at DAT in Sprague-Dawley rat striatum
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 231.34, ALogP 2.39, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): CC[C@H]1CCN2CCCC[C@@H]2[C@H]1c1ccc(Cl)c(Cl)c1.Cl
InChIKey: HUUJMSFYDLFPNY-YGCKJKTASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from 5HTT in Sprague-Dawley rat cerebrum
Measurement: Ki = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 312.28, ALogP 5.36, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): Cc1cccc(C)c1Nc1ncc(-c2ccc(OCC3CCCN(C)C3)cc2)n2cncc12.Cl
InChIKey: LOSGPNWYZDEGGT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.58, ALogP 5.48, HBA 6, HBD 1, PSA 54.69, QED 0.43
Compound (SMILES): Cc1ccccc1C(c1ccccc1)N1CCC(O)(c2ccccc2)CC1.Cl
InChIKey: AKLFWARHTOZNAH-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membranes
Measurement: Ki = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 357.5, ALogP 5.07, HBA 2, HBD 1, PSA 23.47, QED 0.7
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCC(=O)O)C(C)C)ccc1OC.Cl
InChIKey: YEHGVHAPOXQIIT-RKBSWOHJSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of marmoset plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 496.65, ALogP 2.62, HBA 7, HBD 4, PSA 140.34, QED 0.23
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCCO)C(C)C)ccc1OC.Cl
InChIKey: TZSCBTKDLBVRRG-QFUPZHBKSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of marmoset plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 496.69, ALogP 2.92, HBA 7, HBD 4, PSA 123.27, QED 0.22
Compound (SMILES): CCOC(=O)CCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C.Cl
InChIKey: WDUYTYMSTKDJPM-QFUPZHBKSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of marmoset plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 524.7, ALogP 3.1, HBA 8, HBD 3, PSA 129.34, QED 0.19
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCN(C)C)C(C)C)ccc1OC.Cl
InChIKey: XCUVAGCWFUNAOK-QFUPZHBKSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of marmoset plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 495.71, ALogP 2.71, HBA 7, HBD 3, PSA 106.28, QED 0.27
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCN)C(C)C)ccc1OC.Cl
InChIKey: GREDYIFMVGERFQ-HBEUCGSTSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of marmoset plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 481.68, ALogP 2.49, HBA 7, HBD 4, PSA 129.06, QED 0.24
Compound (SMILES): CNCCNc1nc2cc3ccccc3cc2n2c(C)cnc12.Cl
InChIKey: QUJPNNBYBPMUCK-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of LPS-induced TNFalpha secretion in THP1 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 305.39, ALogP 2.98, HBA 5, HBD 2, PSA 54.25, QED 0.45
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCC(=O)N2CCOCC2)C(C)C)ccc1OC.Cl
InChIKey: TZXOCMYOCGVEOT-ZDBLQOHUSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of marmoset plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 579.78, ALogP 2.78, HBA 8, HBD 3, PSA 132.58, QED 0.21
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCN2CCOCC2)C(C)C)ccc1OC.Cl
InChIKey: CZBFLFVGCLESKH-RQWUYHMCSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of marmoset plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 537.74, ALogP 2.48, HBA 8, HBD 3, PSA 115.51, QED 0.24
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCN2C[C@@H](C)O[C@@H](C)C2)C(C)C)ccc1OC.Cl
InChIKey: IQLJEZLHLXQMFA-PWTXJWSBSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of marmoset plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 565.8, ALogP 3.26, HBA 8, HBD 3, PSA 115.51, QED 0.23
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCC(C)(C)N2CCOCC2)C(C)C)ccc1OC.Cl
InChIKey: QDZHEEMIMLOZJV-ZDBLQOHUSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of marmoset plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 565.8, ALogP 3.26, HBA 8, HBD 3, PSA 115.51, QED 0.23