lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)N(CCC(=O)c1ccc2ccccc2c1)Cc1ccccc1.Cl
InChIKey: NJTUORMLOPXPBY-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 17582 nM (pChEMBL 4.75)
Descriptors: MW 331.46, ALogP 5.32, HBA 2, HBD 0, PSA 20.31, QED 0.55
Compound (SMILES): CN1CCC(C2=Cc3ccccc3Oc3ccccc32)CC1.Cl
InChIKey: ZNOCPDWBMYJQTK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Ability to inhibit the binding of iodine-125-labelled lysergic acid diethylamide([125I]-LSD) to the S-2C serotonin receptor in NIH3T3 cell line membranes
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 291.39, ALogP 4.67, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CCC[C@H](NC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)CC(C)C)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)CN.Cl
InChIKey: FHKDPFGXJOPEQS-OUKLVGRUSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Concentration required to inhibit rat plasma renin by 50% using radio-immunoassay was determined
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 594.74, ALogP 3.67, HBA 6, HBD 4, PSA 139.62, QED 0.22
Compound (SMILES): Cl.Clc1cccc(C(OC2CC3CCC(C2)N3)c2ccccc2)c1
InChIKey: LDDBCEQGZZKDQF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic m1 receptor was determined in vitro in rat brain using [3H]pirenzepine as radioligand.
Measurement: Ki = 91.7 nM (pChEMBL 7.039999961853027)
Descriptors: MW 327.86, ALogP 4.73, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): CC1CNCCN1S(=O)(=O)c1cccc2cnccc12.Cl.Cl
InChIKey: OARGPFMFRLLKPF-UHFFFAOYSA-N
Target: Geminin (SINGLE PROTEIN), Homo sapiens
UniProt: O75496
Assay: PUBCHEM_BIOASSAY: Validation screen for small molecules that induce DNA re-replication in MCF 10A normal breast cells. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 291.38, ALogP 1.22, HBA 4, HBD 1, PSA 62.3, QED 0.9
Compound (SMILES): Cl.N=C(N)NC(=O)c1nc(Cl)c(N)nc1N
InChIKey: ACHKKGDWZVCSNH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 229.63, ALogP -1.08, HBA 6, HBD 5, PSA 156.79, QED 0.3
Compound (SMILES): Cl.Clc1ccc(C(OC2CC3CCC(C2)N3Cc2ccccc2)c2ccc(Cl)cc2)cc1
InChIKey: KLDPYCRMHALRFQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic m1 receptor was determined in vitro in rat brain using [3H]pirenzepine as radioligand.
Measurement: Ki = 8630 nM (pChEMBL 5.059999942779541)
Descriptors: MW 452.43, ALogP 7.3, HBA 2, HBD 0, PSA 12.47, QED 0.39
Compound (SMILES): Cl.Clc1ccc(C(OC2CC3CCC(C2)N3)c2ccc(Cl)cc2)cc1
InChIKey: IZVXZZFCJYXMKE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic m1 receptor was determined in vitro in rat brain using [3H]pirenzepine as radioligand.
Measurement: Ki = 649 nM (pChEMBL 6.190000057220459)
Descriptors: MW 362.3, ALogP 5.38, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1c2ccccc2CC[C@@H]1N1CCCC1.Cl
InChIKey: KDIJINBLWNXXEE-IUQUCOCYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Compound was evaluated for the binding affinity to sigma opioid receptor
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 417.38, ALogP 5.15, HBA 2, HBD 0, PSA 23.55, QED 0.69
Compound (SMILES): CN(C(=O)Cc1cccc2occc12)[C@@H]1CCCC[C@H]1N1CCCC1.Cl
InChIKey: JJUYFMNYPDZOBN-STYNFMPRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity for the Opioid receptor mu 1
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 340.47, ALogP 3.84, HBA 3, HBD 0, PSA 36.69, QED 0.85
Compound (SMILES): Cc1ccc(SCCCC(CN)c2ccc(F)cc2)cc1.Cl
InChIKey: RMIUGOSLJCFVED-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of rat basophilic leukemia cell 5-lipoxygenase
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 303.45, ALogP 4.75, HBA 2, HBD 1, PSA 26.02, QED 0.59
Compound (SMILES): CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.Cl
InChIKey: GURKHSYORGJETM-WAQYZQTGSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 586.69, ALogP 4.09, HBA 9, HBD 1, PSA 114.2, QED 0.36
Compound (SMILES): CCOC(=O)C1(c2ccc(C)cc2)CCN(C)CC1.Cl
InChIKey: FUKKHCDZOPJNBI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory concentration against [3H]DA uptake in rat brain tissue
Measurement: IC50 = 76200 nM (pChEMBL 4.119999885559082)
Descriptors: MW 261.37, ALogP 2.52, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCOC(=O)C1(c2ccc(Cl)cc2)CCN(C)CC1.Cl
InChIKey: DEKRJQMFOHTRRN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]-DA uptake in rat brain
Measurement: IC50 = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 281.78, ALogP 2.87, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIKey: PNXSHNOORJKXDW-SBSPUUFOSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: In vitro inhibitory concentration was measured against dipeptidylpeptidase 9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.32, ALogP 2.02, HBA 5, HBD 1, PSA 77.04, QED 0.62
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1.Cl
InChIKey: KFWJGUZIZAPFMX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [3H]spiperone binding to human dopamine receptor D2 long expressed in Chinese hamster ovary cells
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 417.55, ALogP 4.18, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): CCCCCCCCc1ccc(-c2c[nH]c(C(N)(CO)COP(O)(O)=S)n2)cc1.Cl
InChIKey: OFJKBMXVADGQHW-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 441.53, ALogP 3.35, HBA 5, HBD 5, PSA 124.62, QED 0.24
Compound (SMILES): COC(=O)C(c1ccccc1)C1CCCCN1.Cl
InChIKey: JUMYIBMBTDDLNG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human Norepinephrine transporter expressed in HEK293 cells
Measurement: IC50 = 788 nM (pChEMBL 6.099999904632568)
Descriptors: MW 233.31, ALogP 2.09, HBA 3, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCNc4c5c(nc6ccccc46)CCCC5)c3C(C1)C2.Cl.Cl
InChIKey: XRZTUFUXVHJHAL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against Butyrylcholinesterase from human erythrocytes
Measurement: IC50 = 7.69 nM (pChEMBL 8.109999656677246)
Descriptors: MW 565.21, ALogP 9.4, HBA 4, HBD 2, PSA 49.84, QED 0.16
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)CN1C.Cl.Cl
InChIKey: JGGCXGAPTAQBEJ-WUBJFWIESA-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 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 585.81, ALogP 3.64, HBA 5, HBD 3, PSA 93.78, QED 0.43
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)C(F)(F)F)C1)Cc1cc(F)ccc1F
InChIKey: SBCQROHVKDLYNL-RFVHGSKJSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: In vitro inhibitory concentration was measured against dipeptidylpeptidase 9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 439.33, ALogP 2.51, HBA 5, HBD 1, PSA 77.04, QED 0.73
Compound (SMILES): CCOC(=O)C1(c2ccc(Cl)c(Cl)c2)CCN(C)CC1.Cl
InChIKey: YQWDCXXYJMCJIM-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 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 316.23, ALogP 3.52, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): Cl.Cl.NCc1ccncc1NCC1CCCCC1.O
InChIKey: IZOUMOBLBAFPDB-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 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 219.33, ALogP 2.53, HBA 3, HBD 2, PSA 50.94, QED 0.82
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)c3C(C1)C2.Cl.Cl
InChIKey: SOYCXNMNAAWION-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against Butyrylcholinesterase from human erythrocytes
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 599.65, ALogP 10.05, HBA 4, HBD 2, PSA 49.84, QED 0.15
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)c3C(C1)C2.Cl.Cl
InChIKey: PRJJOQRCCWATMS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against Butyrylcholinesterase from human erythrocytes
Measurement: IC50 = 7.38 nM (pChEMBL 8.130000114440918)
Descriptors: MW 613.68, ALogP 10.44, HBA 4, HBD 2, PSA 49.84, QED 0.14
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)c3C(C1)C2.Cl.Cl
InChIKey: UEXFFHIINNLMMQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against Butyrylcholinesterase from human erythrocytes
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 627.7, ALogP 10.83, HBA 4, HBD 2, PSA 49.84, QED 0.13
Compound (SMILES): Br.Cc1ccccc1C(c1ccccc1)N1CCC(O)(c2ccccc2)CC1
InChIKey: XKZMFZKOOHQOSQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membranes
Measurement: Ki = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 357.5, ALogP 5.07, HBA 2, HBD 1, PSA 23.47, QED 0.7
Compound (SMILES): C[C@H]1C[C@H](c2ccccc2)[C@H]2CCCCN2C1.Cl
InChIKey: QQTXLTPHSYWORY-QALYCTJVSA-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 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 229.37, ALogP 3.66, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): C[C@@H]1C[C@H](c2ccccc2)[C@H]2CCCCN2C1.Cl
InChIKey: QQTXLTPHSYWORY-MNZKWVQWSA-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 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 229.37, ALogP 3.66, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): CC(C)N1CCC(C(CN2CCN(CCCc3ccccc3-c3ccccc3)CC2)c2ccc(F)cc2)CC1.Cl
InChIKey: UURYSRCSQNHZBX-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Displacement of [3H]pyrilamine from histamine H1 receptor in rat brain membrane
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 527.77, ALogP 6.95, HBA 3, HBD 0, PSA 9.72, QED 0.28
Compound (SMILES): CCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(CCCCCCc1ccccc1)CC2.Cl
InChIKey: WGUYPESPPJOOPZ-YCBFMBTMSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against human recombinant CCR4 expressed in CHO cells assessed as inhibition of human MCD-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): CCCCN1C(=O)C(CC2CCCCC2)NC(=O)C12CCN(Cc1ccc3c(c1)OCCO3)CC2.Cl
InChIKey: LRAMPPKCUBOSQB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of radio-isotope labeled SDF1-alpha binding to human recombinant CXCR4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.65, ALogP 3.89, HBA 5, HBD 1, PSA 71.11, QED 0.64
Compound (SMILES): CCCCN1C(=O)C(CC(C)C)NC(=O)C12CCN(Cc1ccccc1)CC2.Cl
InChIKey: RXHXXXJOMBRUHW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against human recombinant CCR4 expressed in CHO cells assessed as inhibition of human MCD-stimulated calcium mobilization
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 385.55, ALogP 3.19, HBA 3, HBD 1, PSA 52.65, QED 0.78
Compound (SMILES): CC(C)C[C@@H]1NC(=O)C2(CCN(Cc3ccccc3)CC2)N(Cc2ccccc2)C1=O.Cl
InChIKey: GDYQIHVIAMOQAD-BQAIUKQQSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against human recombinant CCR5 expressed in CHO cells assessed as inhibition of human MIP-1-alpha-stimulated calcium mobilization
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 419.57, ALogP 3.59, HBA 3, HBD 1, PSA 52.65, QED 0.78
Compound (SMILES): CCOc1ccccc1C[C@@H](c1ccccc1)N1CCNCC1.Cl
InChIKey: YIQFFQJVNKNCNB-FYZYNONXSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake at NA transporter in HEK293 cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 310.44, ALogP 3.27, HBA 3, HBD 1, PSA 24.5, QED 0.89
Compound (SMILES): C=CCOc1ccc(CN2CCC3(CC2)C(=O)NC(CC2CCCCC2)C(=O)N3CCCC)cc1.Cl
InChIKey: LUICBGOOMRHDJG-UHFFFAOYSA-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 481.68, ALogP 4.68, HBA 4, HBD 1, PSA 61.88, QED 0.49
Compound (SMILES): CCCCN1C(=O)C(CC(C)C)NC(=O)C12CCN(Cc1ccc3c(c1)OCCO3)CC2.Cl
InChIKey: KAFXCXGMNHARKK-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 443.59, ALogP 2.97, HBA 5, HBD 1, PSA 71.11, QED 0.7
Compound (SMILES): CCCCN1C(=O)C(CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(OC)cc1)CC2.Cl
InChIKey: SYIKSULLXOWBFG-UHFFFAOYSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 455.64, ALogP 4.13, HBA 4, HBD 1, PSA 61.88, QED 0.64
Compound (SMILES): Cl.Clc1ccc(CCC2(Cn3ccnc3)OCCO2)cc1
InChIKey: RQKQFZSVSLCAGX-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen microsome HO1
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 292.77, ALogP 2.91, HBA 4, HBD 0, PSA 36.28, QED 0.85
Compound (SMILES): CC(C)C[C@H]1NC(=O)C2(CCN(Cc3ccccc3)CC2)N(Cc2ccccc2)C1=O.Cl
InChIKey: GDYQIHVIAMOQAD-GNAFDRTKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against human recombinant CCR5 expressed in CHO cells assessed as inhibition of human MIP-1-alpha-stimulated calcium mobilization
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 419.57, ALogP 3.59, HBA 3, HBD 1, PSA 52.65, QED 0.78
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnc2ccc(Br)cn12.Cl
InChIKey: VOUDEIAYNKZQKM-MYHMWQFYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O00750
Assay: Inhibition of glu-tagged PI3K C2-beta expressed in SF9/Baculovirus system by SPA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 452.29, ALogP 2.97, HBA 7, HBD 0, PSA 110.18, QED 0.34
Compound (SMILES): Brc1ccc(CCC2(Cn3ccnc3)OCCO2)cc1.Cl
InChIKey: YSOWYXRHOAXXTG-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of Sprague-Dawley rat brain microsome HO2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.22, ALogP 3.02, HBA 4, HBD 0, PSA 36.28, QED 0.84
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)c1nc(-c2cnc3ccc(Cl)cn23)cs1.Cl
InChIKey: NGSLMMWRXDECKJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O00750
Assay: Inhibition of Glu-tagged PI3K C2-beta by SPA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 434.89, ALogP 4.16, HBA 8, HBD 0, PSA 107.47, QED 0.35
Compound (SMILES): Cl.Oc1cccc(-c2nc(N3CCOCC3)c3sccc3n2)c1
InChIKey: QZNGTGMIDAWLPG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O00750
Assay: Inhibition of glu-tagged PI3K C2-beta expressed in SF9/Baculovirus system by SPA
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 313.38, ALogP 2.9, HBA 6, HBD 1, PSA 58.48, QED 0.79
Compound (SMILES): Cl.O=C(c1ccccc1)N1CCN(c2ccc(OCCCN3CCCCC3)cc2)C(=O)C1
InChIKey: WEVNWEYCEGALHH-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at human recombinant adrenergic alpha 1B receptor expressed in Rat1 cells assessed as inhibition of phenylephrine-induced cellular calcium mobilization
Measurement: Ki < 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 421.54, ALogP 3.43, HBA 4, HBD 0, PSA 53.09, QED 0.64
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCCCCN1C(=O)c1ccccc1)Cc1cc(F)c(F)cc1F
InChIKey: YWYAWJIMMUVLHJ-UNTBIKODSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of pig kidney DPP4
Measurement: Ki = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 419.45, ALogP 3.43, HBA 3, HBD 1, PSA 66.64, QED 0.76
Compound (SMILES): Br.C=CCOC(C)C1=CC(C)(C)Nc2ccc(-c3cc(F)ccc3OC)cc21
InChIKey: YKAWXLKLBCDEQW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluormone from human estrogen receptor by fluorescence binding assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 367.46, ALogP 5.68, HBA 3, HBD 1, PSA 30.49, QED 0.67
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1Cc1ccccc1)Cc1cc(F)c(F)cc1F
InChIKey: ACWZYKDWMZIKGW-FMBFNYOVSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 497.44, ALogP 3.8, HBA 5, HBD 1, PSA 77.04, QED 0.42
Compound (SMILES): COc1ccc(CC2c3nnc(C(F)(F)F)n3CCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1.Cl
InChIKey: AHPUAWGODYYARD-SMRSSTSJSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 527.47, ALogP 3.81, HBA 6, HBD 1, PSA 86.27, QED 0.37
Compound (SMILES): CCC1c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: IISVEMRUXSLANN-WXGKZINCSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 435.37, ALogP 2.97, HBA 5, HBD 1, PSA 77.04, QED 0.58
Compound (SMILES): C[C@H]1c2nnc(C(F)(F)F)n2[C@@H](C)CN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: YURKADDHYZPDMA-WUKJGCQFSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.37, ALogP 3.14, HBA 5, HBD 1, PSA 77.04, QED 0.59
Compound (SMILES): Cl.O=C(c1ccccc1)N1CCN(c2ccc(OC3CCN(C4CCC4)CC3)cc2)C(=O)C1
InChIKey: XAMKLIVWXRZDBC-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at human recombinant adrenergic alpha 1B receptor expressed in Rat1 cells assessed as inhibition of phenylephrine-induced cellular calcium mobilization
Measurement: Ki < 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 433.55, ALogP 3.57, HBA 4, HBD 0, PSA 53.09, QED 0.72
Compound (SMILES): Cl.O=C(c1ccc(Cl)cc1)N1CCN(c2ccc(OC3CCN(C4CCC4)CC3)cc2)C(=O)C1
InChIKey: DFUGESMXMUMLJG-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at human recombinant adrenergic alpha 1B receptor expressed in Rat1 cells assessed as inhibition of phenylephrine-induced cellular calcium mobilization
Measurement: Ki < 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 468, ALogP 4.22, HBA 4, HBD 0, PSA 53.09, QED 0.66
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1Cc1ccccc1F)Cc1cc(F)c(F)cc1F
InChIKey: PULIYQUBGWSFJQ-NWGPWHLASA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 515.43, ALogP 3.94, HBA 5, HBD 1, PSA 77.04, QED 0.4
Compound (SMILES): CCOC(C)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O.Cl
InChIKey: ZGLSOBCUTUFGHE-LMEMKYRVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]diprenorphine from mouse delta opioid receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 462.54, ALogP 3.84, HBA 8, HBD 0, PSA 101.27, QED 0.46
Compound (SMILES): C[C@@H]1Cn2c(nnc2C(F)(F)F)CN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: LLJMVNGYTLVAMA-GHXDPTCOSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.35, ALogP 2.4, HBA 5, HBD 1, PSA 77.04, QED 0.61
Compound (SMILES): CN(C)C1CC(c2ccc(Cl)cc2Cl)c2ccccc21.Cl
InChIKey: DYDXQFMZRXHIRY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in rat synaptosomal fraction
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 306.24, ALogP 5.13, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): Cl.N=c1n(Cc2ccccc2)c2ccccc2n1CC(O)COc1ccccc1
InChIKey: KDMXJFUGIDGZQL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 373.46, ALogP 3.41, HBA 5, HBD 2, PSA 63.17, QED 0.52
Compound (SMILES): Cl.Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
InChIKey: XSQMYBFFYPTMFE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O00750
Assay: Inhibition of glu-tagged PI3K C2-beta expressed in SF9/Baculovirus system by SPA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 348.36, ALogP 2.98, HBA 7, HBD 1, PSA 84.51, QED 0.6
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O.Cl
InChIKey: XGDFITZJGKUSDK-UDYGKFQRSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Effect of inhibitor structure on the slow binding inhibition of aminopeptidase M was determined and Ki* was reported which is obtained by the equation Ki[k4/(k3 + k4)]
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 308.38, ALogP 0.53, HBA 4, HBD 4, PSA 112.65, QED 0.56
Compound (SMILES): C[C@@H](c1ccc(C(=O)[n+]2ccc[nH]2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C([O-])C(F)(F)F
InChIKey: GXTJPNLGAIWTNG-VMESOOAKSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.4, ALogP 0.99, HBA 3, HBD 2, PSA 83.07, QED 0.81
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc(-[n+]3ccccc3)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C([O-])C(F)(F)F
InChIKey: AZNPLAYPWLZJFS-IUXZIFGMSA-M
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 461.56, ALogP 2.7, HBA 3, HBD 1, PSA 70.52, QED 0.57
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2cccc(-[n+]3ccccc3)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C([O-])C(F)(F)F
InChIKey: YRBOCJKNOAUMRB-IUXZIFGMSA-M
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 461.56, ALogP 2.7, HBA 3, HBD 1, PSA 70.52, QED 0.57
Compound (SMILES): Cl.[NH-]c1c[n+](N2CCOCC2)no1
InChIKey: NCGICGYLBXGBGN-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1707, 1708 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 170.17, ALogP -0.39, HBA 4, HBD 0, PSA 66.18, QED 0.54
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(C(=O)NCCCCCC(=O)NNc2c3c(nc4cc(Cl)ccc24)CCCC3)cc1.[Br-]
InChIKey: WKJTWYIBRAQLPL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Inhibition of [3H]NMS dissociation from porcine muscarinic M2 receptor
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 609.24, ALogP 6.46, HBA 5, HBD 3, PSA 92.35, QED 0.1
Compound (SMILES): CC[N+](CC)(CC)CCOc1cc(OCC[N+](CC)(CC)CC)cc(C(=O)NCCCCCC(=O)NNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1.[Br-].[Br-]
InChIKey: MWFBVEHVHMLHIT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Inhibition of [3H]NMS dissociation from porcine muscarinic M2 receptor
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 753.47, ALogP 7.71, HBA 6, HBD 3, PSA 101.58, QED 0.05
Compound (SMILES): CC[N+](CC)(CC)CCOc1cc(OCC[N+](CC)(CC)CC)c(C(=O)NCCCCCC(=O)NNc2c3c(nc4cc(Cl)ccc24)CCCC3)cc1OCC[N+](CC)(CC)CC.[Br-].[Br-].[Br-]
InChIKey: RULGRBGTDBOOBZ-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Inhibition of [3H]NMS dissociation from porcine muscarinic M2 receptor
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 897.71, ALogP 8.97, HBA 7, HBD 3, PSA 110.81, QED 0.03
Compound (SMILES): C[N+]1(C)CCc2cc3c(cc2[C@H]1[C@@H]1OC(=O)c2c1ccc1c2OCO1)OCO3.[I-]
InChIKey: HKJKCPKPSSVUHY-GRTNUQQKSA-M
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 382.39, ALogP 2.73, HBA 6, HBD 0, PSA 63.22, QED 0.56
Compound (SMILES): C[N+](C)(C)C[C@@H]1C[S+]([O-])[C@@](c2ccccc2)(C2CCCCC2)O1.[I-]
InChIKey: ATAVXNXZRACOBD-XUFGBYFOSA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO cells
Measurement: Ki = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 336.52, ALogP 3.27, HBA 2, HBD 0, PSA 32.29, QED 0.62
Compound (SMILES): C[C@@H]1O[C@H]([C@@H]2CCC[N+]2(C)C)C[S+]1[O-]
InChIKey: DAXFFIHSDRDSKA-KIWYXKPISA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to human cloned muscarinic M2 receptor expressed in CHO cells
Measurement: Ki = 9332.54 nM (pChEMBL 5.03000020980835)
Descriptors: MW 218.34, ALogP 0.72, HBA 2, HBD 0, PSA 32.29, QED 0.48
Compound (SMILES): C[N+]1(C)CCC[C@H]1c1ccco1.[I-]
InChIKey: ISTCTOUZRSAZGU-FVGYRXGTSA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 21379.62 nM (pChEMBL 4.670000076293945)
Descriptors: MW 166.24, ALogP 2.19, HBA 1, HBD 0, PSA 13.14, QED 0.58
Compound (SMILES): C[N+]1(C)CCC[C@@H]1c1ccco1.[I-]
InChIKey: ISTCTOUZRSAZGU-SBSPUUFOSA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 166.24, ALogP 2.19, HBA 1, HBD 0, PSA 13.14, QED 0.58
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)c2cc([N+](=O)[O-])ccc2SC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: XGLRKMGBEOEUSM-WUXKFAKNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-[Nle4, D-Phe7]alpha-MSH from human melanocortin 1 receptor expressed in HEK293 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 853.96, ALogP 0.96, HBA 10, HBD 9, PSA 300.63, QED 0.04
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCC[N+](C)(Cc3cccc(O)c3)C2)cc1.[I-]
InChIKey: LJDOMRHCUJTSAI-ZBBHSQCGSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic acetylcholine M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by single concentration kinetic FLIPR assay
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 589.71, ALogP 4.32, HBA 6, HBD 5, PSA 136.99, QED 0.18
Compound (SMILES): C[N+]1(C)CCCC1c1ccco1.[I-]
InChIKey: ISTCTOUZRSAZGU-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 166.24, ALogP 2.19, HBA 1, HBD 0, PSA 13.14, QED 0.58
Compound (SMILES): C[N+]1(C)CCC[C@@H]1[C@@H]1C[S+]([O-])C(c2ccccc2)(c2ccccc2)O1.[I-]
InChIKey: JIGQNAWNJXJZOE-NJBVFQRPSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO cells
Measurement: Ki = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 356.51, ALogP 3.27, HBA 2, HBD 0, PSA 32.29, QED 0.62
Compound (SMILES): C[N+]1(C)CCC[C@H]1[C@H]1C[S+]([O-])[C@@](c2ccccc2)(C2CCCCC2)O1.[I-]
InChIKey: WLUMBDZYACAKKA-CHEOKKHZSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO cells
Measurement: Ki = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 362.56, ALogP 3.81, HBA 2, HBD 0, PSA 32.29, QED 0.6
Compound (SMILES): C[N+]1(C)CCC[C@@H]1[C@@H]1C[S+]([O-])[C@@](c2ccccc2)(C2CCCCC2)O1.[I-]
InChIKey: WLUMBDZYACAKKA-JHKFYDNRSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO cells
Measurement: Ki = 21.38 nM (pChEMBL 7.670000076293945)
Descriptors: MW 362.56, ALogP 3.81, HBA 2, HBD 0, PSA 32.29, QED 0.6
Compound (SMILES): C[N+]1(C)CCC[C@H]1[C@H]1C[S+]([O-])C(c2ccccc2)(c2ccccc2)O1.[I-]
InChIKey: JIGQNAWNJXJZOE-VSQDCZAJSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO cells
Measurement: Ki = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 356.51, ALogP 3.27, HBA 2, HBD 0, PSA 32.29, QED 0.62
Compound (SMILES): CN[C@H]1C[C@H](c2ccc(Cl)c(Cl)c2)c2ccc(OC)cc21.Cl
InChIKey: YSBSWMCGYNESAQ-YNDBEVAQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Reuptake inhibitory activity against Serotonin transporter
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 322.24, ALogP 4.8, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): CCN1CC=C(c2ccccc2)C(C(=O)OCc2ccccc2)C1.Cl
InChIKey: ILIQSFKSKTYXNT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M5 using membranes from transfected CHO cells
Measurement: IC50 = 42.5 nM (pChEMBL 7.369999885559082)
Descriptors: MW 321.42, ALogP 3.77, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): Br.CN1CCc2c(cc(O)c(O)c2Cl)C(c2cccc(Cl)c2)C1
InChIKey: QEWVKGGLZQAOKJ-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 338.23, ALogP 4.02, HBA 3, HBD 2, PSA 43.7, QED 0.77
Compound (SMILES): CCN1CC=C(c2ccccc2)C(C(=O)OCCCc2ccccc2)C1.Cl
InChIKey: BIPJEVLVWPZDEX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M5 using membranes from transfected CHO cells
Measurement: IC50 = 255.8 nM (pChEMBL 6.590000152587891)
Descriptors: MW 349.47, ALogP 4.2, HBA 3, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): COc1cc2ncnc(Nc3cccc(F)c3)c2cc1OC.Cl
InChIKey: RDTDGGZVPYUBOR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor autophosphorylation.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 299.31, ALogP 3.53, HBA 5, HBD 1, PSA 56.27, QED 0.8
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OC.Cl
InChIKey: WDJDYIUSDDVWKB-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 315.76, ALogP 4.04, HBA 5, HBD 1, PSA 56.27, QED 0.79
Compound (SMILES): CCCNC(CCC(C)C)Cc1ccc(OC)c(OCCc2ccccc2)c1.Cl
InChIKey: KEDKERZKVKPTFS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity at Sigma opioid receptor type 2 on guinea pig brain membranes by [3H]DTG displacement in the presence of [3H]pentazocine.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 383.58, ALogP 5.66, HBA 3, HBD 1, PSA 30.49, QED 0.48
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: PCOQOGIDTIFQAM-XFULWGLBSA-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 295.38, ALogP 3.63, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): CN(C)C[C@@H](c1ccc2ccccc2c1)[C@@H](O)c1ccccc1.Cl
InChIKey: KCLIFHPTVWHVGF-GUTACTQSSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]- NE reuptake into rat hippocampal synaptosomes
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 305.42, ALogP 4.22, HBA 2, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): Cl.NC[C@@H](c1ccc2ccccc2c1)[C@@H](O)c1ccccc1
InChIKey: GRNINAGHVYRWAO-HLRBRJAUSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]- NE reuptake into rat hippocampal synaptosomes
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 277.37, ALogP 3.62, HBA 2, HBD 2, PSA 46.25, QED 0.76
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c(F)c1.Cl
InChIKey: LJBVKRYJJZQKGE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro activity against human thrombin.
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 532.52, ALogP 4.81, HBA 6, HBD 2, PSA 107.08, QED 0.35
Compound (SMILES): COc1ccc([C@H](CN)[C@@H](O)C2CCCCC2)cc1.Cl
InChIKey: BISDZXSPECCJOM-MOGJOVFKSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]- NE reuptake into rat hippocampal synaptosomes
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 263.38, ALogP 2.68, HBA 3, HBD 2, PSA 55.48, QED 0.86
Compound (SMILES): CC(C)(C)[C@H](O)[C@@H](CN)c1ccccc1.Cl
InChIKey: HBOXPGCKZVUQOF-ZVWHLABXSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]- NE reuptake into rat hippocampal synaptosomes
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 207.32, ALogP 2.14, HBA 2, HBD 2, PSA 46.25, QED 0.8
Compound (SMILES): COc1ccc([C@H](CN(C)C)[C@@H](O)C2CCCCC2)cc1.Cl
InChIKey: NTMVOPDZLWZAQO-APTPAJQOSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]- NE reuptake into rat hippocampal synaptosomes
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 291.44, ALogP 3.28, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CC(=O)OCCCCCCCCCCCCOc1nsnc1C1=CCCN(C)C1.Cl
InChIKey: CQGQFKBWLUBQQX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Compound was tested for binding inhibition of [3H](R)-QNB to Muscarinic acetylcholine receptor M4 expressed in A9 L cells
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 423.62, ALogP 5.1, HBA 7, HBD 0, PSA 64.55, QED 0.29
Compound (SMILES): CC(=N)N1CC[C@H](Oc2ccc([C@H](Cc3ccc4ccc(C(=N)N)cc4c3)C(=O)O)cc2)C1.Cl
InChIKey: MQAQKHCMPMBWIS-UKOKCHKQSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 444.54, ALogP 3.99, HBA 4, HBD 4, PSA 123.49, QED 0.32
Compound (SMILES): Cc1cc(C)c([C@H](O)[C@@H](CN)c2ccccc2)c(C)c1.Cl
InChIKey: BPTVMTODGGFNIG-KUGOCAJQSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]- NE reuptake into rat hippocampal synaptosomes
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 269.39, ALogP 3.39, HBA 2, HBD 2, PSA 46.25, QED 0.89
Compound (SMILES): CC(C)N(CCC(=O)c1ccc2ccccc2c1)Cc1ccccc1.Cl
InChIKey: NJTUORMLOPXPBY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 331.46, ALogP 5.32, HBA 2, HBD 0, PSA 20.31, QED 0.55
Compound (SMILES): CCC[C@H](NC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)CC(C)C)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)CN.Cl
InChIKey: FHKDPFGXJOPEQS-OUKLVGRUSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Concentration required to inhibit the enzyme pepsin
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 594.74, ALogP 3.67, HBA 6, HBD 4, PSA 139.62, QED 0.22
Compound (SMILES): CC1CNCCN1S(=O)(=O)c1cccc2cnccc12.Cl.Cl
InChIKey: OARGPFMFRLLKPF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 291.38, ALogP 1.22, HBA 4, HBD 1, PSA 62.3, QED 0.9
Compound (SMILES): Cl.N=C(N)NC(=O)c1nc(Cl)c(N)nc1N
InChIKey: ACHKKGDWZVCSNH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 229.63, ALogP -1.08, HBA 6, HBD 5, PSA 156.79, QED 0.3
Compound (SMILES): CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.Cl
InChIKey: GURKHSYORGJETM-WAQYZQTGSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 586.69, ALogP 4.09, HBA 9, HBD 1, PSA 114.2, QED 0.36
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIKey: PNXSHNOORJKXDW-SBSPUUFOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Mus musculus
UniProt: P28843
Assay: Inhibition of mouse DPP4 at 3 mg/kg
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 407.32, ALogP 2.02, HBA 5, HBD 1, PSA 77.04, QED 0.62
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1.Cl
InChIKey: KFWJGUZIZAPFMX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [3H]spiperone binding to human dopamine receptor D2 short
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 417.55, ALogP 4.18, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): COC(=O)C(c1ccccc1)C1CCCCN1.Cl
InChIKey: JUMYIBMBTDDLNG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human Serotonin transporter expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 233.31, ALogP 2.09, HBA 3, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): CCOC(=O)C1(c2ccc(Cl)c(Cl)c2)CCN(C)CC1.Cl
InChIKey: YQWDCXXYJMCJIM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory concentration against [3H]DA uptake in rat brain tissue
Measurement: IC50 = 6010 nM (pChEMBL 5.21999979019165)
Descriptors: MW 316.23, ALogP 3.52, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): Cl.Cl.NCc1ccncc1NCC1CCCCC1.O
InChIKey: IZOUMOBLBAFPDB-UHFFFAOYSA-N
Target: Primary amine oxidase (SINGLE PROTEIN), Pisum sativum
UniProt: Q43077
Assay: Inhibition of putrescine binding to Pea seedling amine oxidase
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 219.33, ALogP 2.53, HBA 3, HBD 2, PSA 50.94, QED 0.82
Compound (SMILES): Br.Cc1ccccc1C(c1ccccc1)N1CCC(O)(c2ccccc2)CC1
InChIKey: XKZMFZKOOHQOSQ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 357.5, ALogP 5.07, HBA 2, HBD 1, PSA 23.47, QED 0.7
Compound (SMILES): CC(C)N1CCC(C(CN2CCN(CCCc3ccccc3-c3ccccc3)CC2)c2ccc(F)cc2)CC1.Cl
InChIKey: UURYSRCSQNHZBX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from dopamine receptor D2 in rat striatal membrane
Measurement: IC50 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 527.77, ALogP 6.95, HBA 3, HBD 0, PSA 9.72, QED 0.28
Compound (SMILES): CCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(CCCCCCc1ccccc1)CC2.Cl
InChIKey: WGUYPESPPJOOPZ-YCBFMBTMSA-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 481.73, ALogP 5.33, HBA 3, HBD 1, PSA 52.65, QED 0.43
Compound (SMILES): CCCCN1C(=O)C(CC2CCCCC2)NC(=O)C12CCN(Cc1ccc3c(c1)OCCO3)CC2.Cl
InChIKey: LRAMPPKCUBOSQB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of radio-isotope labeled MCP1 binding to human recombinant CCR2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.65, ALogP 3.89, HBA 5, HBD 1, PSA 71.11, QED 0.64
Compound (SMILES): CCCCN1C(=O)C(CC(C)C)NC(=O)C12CCN(Cc1ccccc1)CC2.Cl
InChIKey: RXHXXXJOMBRUHW-UHFFFAOYSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 385.55, ALogP 3.19, HBA 3, HBD 1, PSA 52.65, QED 0.78
Compound (SMILES): CCOc1ccccc1C[C@@H](c1ccccc1)N1CCNCC1.Cl
InChIKey: YIQFFQJVNKNCNB-FYZYNONXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT reuptake at 5HT transporter in HEK293 cells
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 310.44, ALogP 3.27, HBA 3, HBD 1, PSA 24.5, QED 0.89
Compound (SMILES): C=CCOc1ccc(CN2CCC3(CC2)C(=O)NC(CC2CCCCC2)C(=O)N3CCCC)cc1.Cl
InChIKey: LUICBGOOMRHDJG-UHFFFAOYSA-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 481.68, ALogP 4.68, HBA 4, HBD 1, PSA 61.88, QED 0.49
Compound (SMILES): CCCCN1C(=O)C(CC(C)C)NC(=O)C12CCN(Cc1ccc3c(c1)OCCO3)CC2.Cl
InChIKey: KAFXCXGMNHARKK-UHFFFAOYSA-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 443.59, ALogP 2.97, HBA 5, HBD 1, PSA 71.11, QED 0.7
Compound (SMILES): CCCCN1C(=O)C(CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(OC)cc1)CC2.Cl
InChIKey: SYIKSULLXOWBFG-UHFFFAOYSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 455.64, ALogP 4.13, HBA 4, HBD 1, PSA 61.88, QED 0.64