lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(C)C)C(=O)O
InChIKey: WCZQZUFNUUPDEL-PZVXROTRSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P08543
Assay: Inhibitory activity against HSV-1 Ribonucleoside diphosphate reductase was determined
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 947.06, ALogP -2.91, HBA 13, HBD 12, PSA 387.95, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(C)C)C(=O)O
InChIKey: BVFMCEMUOPLGIC-OUCXNVJNSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P08543
Assay: Inhibitory activity against HSV-1 Ribonucleoside diphosphate reductase was determined
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 961.08, ALogP -2.52, HBA 13, HBD 12, PSA 387.95, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)CCN[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C)C(C)C)C(=O)O
InChIKey: WAHQTFDYAUEYAM-GJESPUSISA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P08543
Assay: Inhibitory activity against HSV-1 Ribonucleoside diphosphate reductase was determined
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 922, ALogP -2.79, HBA 13, HBD 13, PSA 390.95, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)[C@H](CO)C1=O)C(=O)c1nccs1
InChIKey: HGRCOLNLPYSFLT-ZWKOTPCHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against serine protease thrombin
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 565.68, ALogP -0.89, HBA 9, HBD 5, PSA 198.88, QED 0.09
Compound (SMILES): Cc1cc(C)n2c(=O)c(CCN3CCc4oc5ccccc5c4C3)c(C)nc2c1
InChIKey: GICQFAWDMCTLDM-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity at human Alpha-2A adrenergic receptor in CHO cells by [3H]rauwolscine (1 nM) displacement.
Measurement: IC50 = 0.3388 nM (pChEMBL 9.470000267028809)
Descriptors: MW 387.48, ALogP 3.97, HBA 5, HBD 0, PSA 50.75, QED 0.53
Compound (SMILES): Cc1ccn2c(=O)c(CCN3CCc4oc5ccccc5c4C3)c(C)nc2c1
InChIKey: FGTWZUQEDNXLLZ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity at human Alpha-2A adrenergic receptor in CHO cells by [3H]rauwolscine (1 nM) displacement.
Measurement: IC50 = 0.4467 nM (pChEMBL 9.350000381469727)
Descriptors: MW 373.46, ALogP 3.66, HBA 5, HBD 0, PSA 50.75, QED 0.55
Compound (SMILES): C[C@H](c1ccccc1)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GHCQVWCTWHWODK-VYTSZGCMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from Opioid receptor mu 1 of rat brain membranes
Measurement: Ki = 7090 nM (pChEMBL 5.150000095367432)
Descriptors: MW 585.71, ALogP 1.75, HBA 6, HBD 5, PSA 167.85, QED 0.22
Compound (SMILES): O=c1c(CCN2CCc3oc4ccccc4c3C2)c(Cc2ccccc2)nc2ccccn12
InChIKey: WGLYZLZIIJTKAG-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity at human Alpha-2A adrenergic receptor in CHO cells by [3H]rauwolscine (1 nM) displacement.
Measurement: IC50 = 2.188 nM (pChEMBL 8.65999984741211)
Descriptors: MW 435.53, ALogP 4.63, HBA 5, HBD 0, PSA 50.75, QED 0.4
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: NNVHPEYZHVLEFM-ZWGHFTKOSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1 receptor overexpressed in CHO-RD-HGA16 cells assessed as calcium mobilization after 15 mins by fluorescence assay
Measurement: EC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 1456.72
Compound (SMILES): Cc1nc2ccc(I)cn2c(=O)c1CCN1CCc2oc3ccccc3c2C1
InChIKey: RTXNZOCMRSFEID-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity at human Alpha-2A adrenergic receptor in CHO cells by [3H]rauwolscine (1 nM) displacement.
Measurement: IC50 = 0.2399 nM (pChEMBL 9.619999885559082)
Descriptors: MW 485.33, ALogP 3.95, HBA 5, HBD 0, PSA 50.75, QED 0.41
Compound (SMILES): Clc1ccc2c(c1)N=C1CCCCCN1C2
InChIKey: JHFVYQMIQHRAQS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against acetylcholinesterase in human RBC
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 234.73, ALogP 3.76, HBA 2, HBD 0, PSA 15.6, QED 0.67
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: RCMWNNJFKNDKQR-UFYCRDLUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: In vitro binding affinity towards Opioid receptor mu 1 in rat brain membranes
Measurement: IC50 = 160.5 nM (pChEMBL 6.789999961853027)
Descriptors: MW 425.49, ALogP 1.07, HBA 5, HBD 4, PSA 132.96, QED 0.5
Compound (SMILES): O=C(O)[C@H](O)CNC(=O)[C@H](Cc1ccccc1)N[C@@H](CCc1ccccc1)C(=O)O
InChIKey: QAQRHURCJWHRJU-GBESFXJTSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Compound was evaluated for the ability to inhibit Angiotensin I converting enzyme in rat
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 414.46, ALogP 0.84, HBA 5, HBD 5, PSA 135.96, QED 0.35
Compound (SMILES): CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-n2cnnn2)cc1
InChIKey: JWNPHYQMHWXDFC-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II (AT2) receptor to displace 125I-Sar,Ile8-AII in rat midbrain
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 436.9, ALogP 4.27, HBA 7, HBD 1, PSA 98.72, QED 0.44
Compound (SMILES): CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-n2cnnn2)cc1
InChIKey: UHNXRNGVJPQZLT-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II (AT2) receptor to displace 125I-Sar,Ile8-AII in rat midbrain
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 422.92, ALogP 4.06, HBA 7, HBD 1, PSA 81.65, QED 0.46
Compound (SMILES): Clc1ccc2nc(-c3ccccn3)[nH]c2c1
InChIKey: AIASBFLKLNIZOK-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibition of Co2+ loaded MetAP expressed in Escherichia coli
Measurement: IC50 = 1695 nM (pChEMBL 5.769999980926514)
Descriptors: MW 229.67, ALogP 3.28, HBA 2, HBD 1, PSA 41.57, QED 0.7
Compound (SMILES): COc1ccc2[nH]c(-c3ccccn3)nc2c1
InChIKey: FXXLTIFEBMOGOJ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 225.25, ALogP 2.63, HBA 3, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): Cc1nc2c(Cl)cc(Cl)cn2c(=O)c1CCN1CCc2oc3ccccc3c2C1
InChIKey: AKZOIEBLVQLVTR-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity at human Alpha-2A adrenergic receptor in CHO cells by [3H]rauwolscine (1 nM) displacement.
Measurement: IC50 = 0.5888 nM (pChEMBL 9.229999542236328)
Descriptors: MW 428.32, ALogP 4.66, HBA 5, HBD 0, PSA 50.75, QED 0.48
Compound (SMILES): O=C(O)[C@H](CCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)NC[C@H](O)C(=O)O
InChIKey: QAQRHURCJWHRJU-FHWLQOOXSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Compound was evaluated for the ability to inhibit Angiotensin I converting enzyme in rat
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 414.46, ALogP 0.84, HBA 5, HBD 5, PSA 135.96, QED 0.35
Compound (SMILES): Cc1nc2ccccn2c(=O)c1CCN1CCc2oc3ccc(Cl)cc3c2C1
InChIKey: RJGDAIXCXQIWEK-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity at human Alpha-2B adrenergic receptor in CHO cells by [3H]rauwolscine (1 nM) displacement.
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 393.87, ALogP 4, HBA 5, HBD 0, PSA 50.75, QED 0.53
Compound (SMILES): Cc1nc2ccccn2c(=O)c1CCN1CCc2oc3c(Cl)cccc3c2C1
InChIKey: HNRZWHPQDGUUSO-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity at human Alpha-2A adrenergic receptor in CHO cells by [3H]rauwolscine (1 nM) displacement.
Measurement: IC50 = 0.8913 nM (pChEMBL 9.050000190734863)
Descriptors: MW 393.87, ALogP 4, HBA 5, HBD 0, PSA 50.75, QED 0.53
Compound (SMILES): COc1cccn2c(=O)c(CCN3CCc4oc5ccccc5c4C3)c(C)nc12
InChIKey: HPNSJGWCFMHOJX-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity at human Alpha-2A adrenergic receptor in CHO cells by [3H]rauwolscine (1 nM) displacement.
Measurement: IC50 = 0.2951 nM (pChEMBL 9.529999732971191)
Descriptors: MW 389.46, ALogP 3.36, HBA 6, HBD 0, PSA 59.98, QED 0.54
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN1CCN[C@@H](Cc2ccccc2)C1=O)C(=O)c1nccs1
InChIKey: CVVJWXLMPOAYBP-IRXDYDNUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against serine protease thrombin
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 471.59, ALogP 0.12, HBA 7, HBD 5, PSA 153.3, QED 0.13
Compound (SMILES): N=c1c2ccc(Cl)cc2nc2n1CCCCC2
InChIKey: YQSFVLAYSTUSTE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against acetylcholinesterase in human RBC
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 247.73, ALogP 2.9, HBA 3, HBD 1, PSA 41.67, QED 0.76
Compound (SMILES): S=c1c2ccc(Cl)cc2nc2n1CCCCC2
InChIKey: HZJMNKSWEHKWFT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against acetylcholinesterase in human RBC
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 264.78, ALogP 4.15, HBA 3, HBD 0, PSA 17.82, QED 0.67
Compound (SMILES): O=c1c2ccc(Cl)cc2nc2n1CCCCC2
InChIKey: GXAOGWQBVDMAMQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against acetylcholinesterase in rat brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.71, ALogP 2.78, HBA 3, HBD 0, PSA 34.89, QED 0.72
Compound (SMILES): O=C(O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)N[C@@H](CCc1ccccc1)C(=O)O
InChIKey: NJCVLWGVNLGBGT-FHWLQOOXSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Compound was evaluated for the ability to inhibit Angiotensin I converting enzyme in rat
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 414.46, ALogP 0.84, HBA 5, HBD 5, PSA 135.96, QED 0.35
Compound (SMILES): Cc1nc2c(C)cccn2c(=O)c1CCN1CCc2oc3ccccc3c2C1
InChIKey: WLWNODXEXGTHDO-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity at human Alpha-2A adrenergic receptor in CHO cells by [3H]rauwolscine (1 nM) displacement.
Measurement: IC50 = 0.6026 nM (pChEMBL 9.220000267028809)
Descriptors: MW 373.46, ALogP 3.66, HBA 5, HBD 0, PSA 50.75, QED 0.55
Compound (SMILES): Cc1nc2ccc(Cl)cn2c(=O)c1CCN1CCc2oc3ccccc3c2C1
InChIKey: GZFYZEHGCPEJAC-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity at human Alpha-2A adrenergic receptor in CHO cells by [3H]rauwolscine (1 nM) displacement.
Measurement: IC50 = 0.2138 nM (pChEMBL 9.670000076293945)
Descriptors: MW 393.87, ALogP 4, HBA 5, HBD 0, PSA 50.75, QED 0.53
Compound (SMILES): Clc1cccc2c1N=C1CCCCCN1C2
InChIKey: IPSRZRXARJYFKS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against acetylcholinesterase in human RBC
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 234.73, ALogP 3.76, HBA 2, HBD 0, PSA 15.6, QED 0.67
Compound (SMILES): C[C@H](c1ccccc1)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: SVSIHTUAQHQOLO-SOOAOKCHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from Opioid receptor mu 1 of rat brain membranes
Measurement: Ki = 45.3 nM (pChEMBL 7.340000152587891)
Descriptors: MW 624.74, ALogP 2.24, HBA 6, HBD 6, PSA 183.64, QED 0.14
Compound (SMILES): CC(C)C[C@@H](C(=O)NC1CN(C(=O)[C@H](CC(C)C)N(C)C(=O)OCc2ccccc2)CC1=O)N(C)C(=O)OCc1ccccc1
InChIKey: JSXZJHBCLGHLND-KEKPXRHTSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity tested against human Cathepsin B
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 622.76, ALogP 4.25, HBA 7, HBD 1, PSA 125.56, QED 0.35
Compound (SMILES): N=C(N)c1cccc(C(=O)NC(C(=O)NCC2CCC(CN)CC2)c2cccc3ccccc23)c1
InChIKey: TYTZFOZQSXKVEL-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against human trypsin
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 471.61, ALogP 3.48, HBA 4, HBD 5, PSA 134.09, QED 0.25
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@@H](C(=O)NCCCc2ccccc2)c2ccccc2)c1
InChIKey: VMXRENPUUIMQCX-JOCHJYFZSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against human trypsin
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 414.51, ALogP 3.19, HBA 3, HBD 4, PSA 108.07, QED 0.25
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5
InChIKey: GNJCUHZOSOYIEC-GAROZEBRSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Agonist activity at MRGPRX2 (unknown origin) expressed in HTLA cells assessed as induction of beta-arrestin 2 recruitment incubated for 18 to 24 hrs by PRESTO-Tango assay
Measurement: EC50 = 19054.61 nM (pChEMBL 4.71999979019165)
Descriptors: MW 461.47, ALogP -0.89, HBA 9, HBD 5, PSA 149.15, QED 0.36
Compound (SMILES): CCCCCCCC(=O)NS(=O)(=O)Nc1ccccc1-c1ccc(Cn2c(C(=O)O)cnc2CCCC)cc1
InChIKey: DGWJOAAMYSRFCC-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II (AT2) receptor to displace 125I-Sar,Ile8-AII in rat midbrain
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 554.71, ALogP 5.77, HBA 6, HBD 3, PSA 130.39, QED 0.19
Compound (SMILES): CC(C)(Nc1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1)c1ccccc1
InChIKey: KMRMUJAZIVSBBF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory activity against human PDE4A expressed isoform using construct representing the common region of spliced variants as GST-fusion protein in Sf9 cells.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 541.55, ALogP 6.64, HBA 5, HBD 1, PSA 70.32, QED 0.13
Compound (SMILES): Brc1cccc(Nc2ncnc3cnc(NCCCN4CCOCC4)cc23)c1
InChIKey: OJRQYIAKSVOWNZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of epidermal growth factor receptor in A431 cells in culture
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 443.35, ALogP 3.67, HBA 7, HBD 2, PSA 75.2, QED 0.54
Compound (SMILES): Cc1ccc(C2=CC(C)(C)Sc3cc4ccc(-c5ccc(C(=O)O)cc5)cc4cc32)cc1
InChIKey: OLUSLTRDXUCJBO-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity of [3H]- RA to baculovirus expressed human Retinoic acid receptor beta
Measurement: Kd = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 436.58, ALogP 7.83, HBA 2, HBD 1, PSA 37.3, QED 0.36
Compound (SMILES): Cc1ccc(C2=CC(C)(C)Oc3cc4ccc(-c5ccc(C(=O)O)cc5)cc4cc32)cc1
InChIKey: UXOKQJFJAHWGFK-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity of [3H]- RA to baculovirus expressed human Retinoic acid receptor beta
Measurement: Kd = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 420.51, ALogP 7.12, HBA 2, HBD 1, PSA 46.53, QED 0.38
Compound (SMILES): Cc1nc(O)c2c(Sc3ccncc3)cccc2n1
InChIKey: JFKBXPBXBYWOBQ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of purified Escherichia coli Thymidylate synthase
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 269.33, ALogP 3.19, HBA 5, HBD 1, PSA 58.9, QED 0.77
Compound (SMILES): C[C@@H]1Cc2cc3c(C(F)(F)F)cc(O)nc3cc2N1
InChIKey: UDMCMALCRGIISA-ZCFIWIBFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity (IC50) against human androgen receptor (hAR) in co-transfected CV-1 cell
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 268.24, ALogP 3.32, HBA 3, HBD 2, PSA 45.15, QED 0.77
Compound (SMILES): CCCc1nc(CC)c(C(=O)O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C2CC2)cc1
InChIKey: KRIXIBKMOZRKEW-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II (AT2) receptor to displace 125I-Sar,Ile8-AII in rat midbrain
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 495.6, ALogP 4.03, HBA 6, HBD 2, PSA 118.36, QED 0.44
Compound (SMILES): COc1ccc2nc(C)nc(O)c2c1Sc1ccncc1
InChIKey: IDCGBCGEKKOBFY-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of purified Escherichia coli Thymidylate synthase
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 299.36, ALogP 3.2, HBA 6, HBD 1, PSA 68.13, QED 0.8
Compound (SMILES): Cc1nc(O)c2c(Sc3ccncc3)c(C)ccc2n1
InChIKey: BBSFBEFZYNIEPZ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of purified Escherichia coli Thymidylate synthase
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 283.36, ALogP 3.5, HBA 5, HBD 1, PSA 58.9, QED 0.78
Compound (SMILES): CCCN1c2cc3c(cc2[C@H]2CCCC[C@H]21)c(C(F)(F)F)cc(=O)n3C
InChIKey: LBZVKDVSMIHVGK-MLGOLLRUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity (IC50) against human androgen receptor (hAR) in co-transfected CV-1 cell
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 364.41, ALogP 4.81, HBA 3, HBD 0, PSA 25.24, QED 0.76
Compound (SMILES): CCn1c(=O)cc(C(F)(F)F)c2cc3c(cc21)N[C@@H]1CCCC[C@H]31
InChIKey: PKEIDYXLROUJLQ-QMTHXVAHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity against Androgen receptor transfected into COS cells
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 336.36, ALogP 4.49, HBA 3, HBD 1, PSA 34.03, QED 0.83
Compound (SMILES): Cc1cc2c(cc1/C(=N/O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: ZDSBRLPUWAHPHO-HIXSDJFHSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Inhibition of [3H]ATRA binding to baculovirus expressed Retinoic acid receptor RAR beta
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 365.47, ALogP 5.27, HBA 3, HBD 2, PSA 69.89, QED 0.44
Compound (SMILES): CCCc1nc(CC)c(C=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C2CC2)cc1
InChIKey: MGRDXXASCDIXBK-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II (AT2) receptor to displace 125I-Sar,Ile8-AII in rat midbrain
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 479.6, ALogP 4.14, HBA 6, HBD 1, PSA 98.13, QED 0.44
Compound (SMILES): CO/N=C(/c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: MZHLINRYBSMUHH-GFMRDNFCSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-beta in baculoviral system, by using 5 nM [3H]targretin in a competitive binding assay
Measurement: Ki = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 365.47, ALogP 5.13, HBA 3, HBD 1, PSA 58.89, QED 0.6
Compound (SMILES): CCO/N=C(\c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: OJDSOSFISMWFJO-XTCLZLMSSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-beta in baculoviral system, by using 5 nM [3H]targretin in a competitive binding assay
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 393.53, ALogP 5.83, HBA 3, HBD 1, PSA 58.89, QED 0.51
Compound (SMILES): CSc1ccc(Cc2ccccc2/C=C/C(=O)O)cc1
InChIKey: GTCWHZLORAMXKL-DHZHZOJOSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonistic activity at Prostanoid EP2 receptor in human was determined
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 284.38, ALogP 4.1, HBA 2, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): CN1c2cc3c(cc2[C@H]2CCCC[C@H]21)c(C(F)(F)F)cc(=O)n3C
InChIKey: MCZDFWOPLACFDA-QMTHXVAHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity against Androgen receptor transfected into COS cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 336.36, ALogP 4.03, HBA 3, HBD 0, PSA 25.24, QED 0.73
Compound (SMILES): CO/N=C(\c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: NAQPJCDULHJGLW-NJNXFGOHSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Inhibition of [3H]ATRA binding to baculovirus expressed Retinoic acid receptor RAR beta
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 379.5, ALogP 5.44, HBA 3, HBD 1, PSA 58.89, QED 0.57
Compound (SMILES): NC1=Nc2c(F)cccc2[C@H]2CCC[C@@]12F
InChIKey: TWMYBFDRSSSTJE-PELKAZGASA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human endothelial nitric oxide synthase
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 222.24, ALogP 2.8, HBA 2, HBD 1, PSA 38.38, QED 0.72
Compound (SMILES): CCCCc1ncc(C(=O)OC)n1Cc1ccc(-c2ccccc2NS(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: LJILRHZZUWHKEE-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II (AT2) receptor to displace 125I-Sar,Ile8-AII in rat midbrain
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 546.65, ALogP 4.81, HBA 7, HBD 2, PSA 119.39, QED 0.26
Compound (SMILES): CCN1c2ncc(CSc3cc(C)nc(C)c3)cc2C(=O)Nc2c(C)cc(Cl)nc21
InChIKey: KPVDIIPFHYNTLD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of cytochrome P450 1A2
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 439.97, ALogP 5.47, HBA 6, HBD 1, PSA 71.01, QED 0.43
Compound (SMILES): Oc1cc(C(F)(F)F)c2cc3c(cc2n1)N[C@@H]1CCCC[C@H]31
InChIKey: AECUUHUGTSTYSJ-PRHODGIISA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity against Androgen receptor transfected into COS cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 308.3, ALogP 4.41, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): C[C@H]1N(C)c2cc3c(cc2C1(C)C)c(C(F)(F)F)cc(=O)n3C
InChIKey: IOUKYANHUBKAIN-SECBINFHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity against Androgen receptor transfected into COS cells
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 324.35, ALogP 3.67, HBA 3, HBD 0, PSA 25.24, QED 0.74
Compound (SMILES): C[C@H]1Nc2cc3c(cc2C1(C)C)c(C(F)(F)F)cc(=O)n3C
InChIKey: WHJQDVRYEXYKBA-MRVPVSSYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity (IC50) against human androgen receptor (hAR) in co-transfected CV-1 cell
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 310.32, ALogP 3.65, HBA 3, HBD 1, PSA 34.03, QED 0.81
Compound (SMILES): C[C@H]1Nc2cc3nc(O)cc(C(F)(F)F)c3cc2C1(C)C
InChIKey: GVRLVMHEBSAKOX-SSDOTTSWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity (IC50) against human androgen receptor (hAR) in co-transfected CV-1 cell
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 296.29, ALogP 4.05, HBA 3, HBD 2, PSA 45.15, QED 0.77
Compound (SMILES): Cn1c(=O)cc(C(F)(F)F)c2cc3c(cc21)N[C@@H]1CCCC[C@H]31
InChIKey: YXFRGFFRCABTFT-NOZJJQNGSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity against Androgen receptor transfected into COS cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 322.33, ALogP 4.01, HBA 3, HBD 1, PSA 34.03, QED 0.8
Compound (SMILES): NC1=Nc2cc(CCCNCc3cccc(Cl)c3)ccc2[C@H]2CCC[C@@]12F
InChIKey: KPZWVCKSXOJCDJ-KNQAVFIVSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human endothelial nitric oxide synthase
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 385.91, ALogP 5.04, HBA 3, HBD 2, PSA 50.41, QED 0.68
Compound (SMILES): C[C@H]1CC[C@@H]2[C@H](C1)c1cc3c(C(F)(F)F)cc(=O)n(C)c3cc1N2C
InChIKey: YQTCSWKPQXVKOV-FIXISWKDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity against Androgen receptor transfected into COS cells
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 350.38, ALogP 4.28, HBA 3, HBD 0, PSA 25.24, QED 0.71
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@H](C(N)=O)c1ccccc1
InChIKey: HQJDPWUHNHPHKG-CQJMVLFOSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Binding affinity for Plasmodium falciparum plasmepsin-2.
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 517.63, ALogP 1.74, HBA 6, HBD 5, PSA 146.44, QED 0.23
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(Br)cc1)C(N)=O
InChIKey: IZXMGPHRTJQLGQ-FWEHEUNISA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Binding affinity for Plasmodium falciparum plasmepsin-2.
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 610.55, ALogP 2.37, HBA 6, HBD 5, PSA 146.44, QED 0.19
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: QBBPIOZJQQZCKA-YRCZKMHPSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Binding affinity for Plasmodium falciparum plasmepsin-2.
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 607.76, ALogP 3.28, HBA 6, HBD 5, PSA 146.44, QED 0.14
Compound (SMILES): CC(C)C[C@H](NC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
InChIKey: ZOUZGEDULMUYIW-ZJZGAYNASA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Binding affinity for Plasmodium falciparum plasmepsin-2.
Measurement: Ki ~ 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 497.64, ALogP 1.41, HBA 6, HBD 5, PSA 146.44, QED 0.27
Compound (SMILES): COc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O
InChIKey: WEPBGSIAWZTEJR-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 316.26, ALogP 2.29, HBA 7, HBD 4, PSA 120.36, QED 0.54
Compound (SMILES): CN(C)CCN(C)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: HTUBDSNBHLULPF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of epidermal growth factor receptor in A431 cells in culture
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 401.31, ALogP 3.53, HBA 6, HBD 1, PSA 57.18, QED 0.68
Compound (SMILES): C(=NC1CCCCC1)=NC1CCCCC1
InChIKey: QOSSAOTZNIDXMA-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 206.33, ALogP 3.83, HBA 2, HBD 0, PSA 24.72, QED 0.61
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1cccc(-c2ccccc2)c1)C(N)=O
InChIKey: HUPMEFWUWBYIQC-YRCZKMHPSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Binding affinity for Plasmodium falciparum plasmepsin-2.
Measurement: Ki = 579 nM (pChEMBL 6.239999771118164)
Descriptors: MW 607.76, ALogP 3.28, HBA 6, HBD 5, PSA 146.44, QED 0.14
Compound (SMILES): Cc1ccc(-c2cccc(C[C@H](NC[C@H](O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)c3ccccn3)C(C)C)C(N)=O)c2)cc1
InChIKey: GCBWBVFGRKXUJF-CUPIEXAXSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Binding affinity for Plasmodium falciparum plasmepsin-2.
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 621.78, ALogP 3.59, HBA 6, HBD 5, PSA 146.44, QED 0.14
Compound (SMILES): C[C@H]1CC[C@H]2Nc3cc4c(cc3[C@H]2C1)c(C(F)(F)F)cc(=O)n4C
InChIKey: APDOEOQZQMSOFL-IMSIIYSGSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity against Androgen receptor transfected into COS cells
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 336.36, ALogP 4.26, HBA 3, HBD 1, PSA 34.03, QED 0.78
Compound (SMILES): CCCCc1ncc(C(=O)OC)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C2CC2)cc1
InChIKey: RQAUGLBHXXRTOP-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II (AT2) receptor to displace 125I-Sar,Ile8-AII in rat midbrain
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 495.6, ALogP 3.94, HBA 7, HBD 1, PSA 107.36, QED 0.43
Compound (SMILES): OCCN(CCO)CCCNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: YQPDGPGZDSDTPY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of epidermal growth factor receptor in A431 cells in culture
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 461.36, ALogP 2.62, HBA 8, HBD 4, PSA 106.43, QED 0.32
Compound (SMILES): Brc1cccc(Nc2ncnc3cnc(NCCN4CCOCC4)cc23)c1
InChIKey: BGPOQKXCTILWFE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of epidermal growth factor receptor in A431 cells in culture
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 429.32, ALogP 3.28, HBA 7, HBD 2, PSA 75.2, QED 0.62
Compound (SMILES): CCCCc1ncc(C(=O)O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C2CC2)cc1
InChIKey: TWPGGMFJTGIQQP-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II (AT2) receptor to displace 125I-Sar,Ile8-AII in rat midbrain
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 481.57, ALogP 3.85, HBA 6, HBD 2, PSA 118.36, QED 0.45
Compound (SMILES): CCCc1nc(CC)c(C(=O)OC)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: KVYDHNRTMQZMAY-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II (AT2) receptor to displace 125I-Sar,Ile8-AII in rat midbrain
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 545.66, ALogP 5.02, HBA 7, HBD 1, PSA 107.36, QED 0.28
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](S)Cc1ccccc1
InChIKey: BNECOBGISSOLPT-VXKWHMMOSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human recombinant ACE2 by fluorescence assay
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 405.52, ALogP 4.01, HBA 3, HBD 3, PSA 66.4, QED 0.5
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(/C(=N/O)c3ccc(C(=O)O)cc3)ccc21
InChIKey: VCOHBTMCODPNLQ-FCDQGJHFSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-beta in baculoviral system, by using 5 nM [3H]targretin in a competitive binding assay
Measurement: Ki = 3363 nM (pChEMBL 5.46999979019165)
Descriptors: MW 351.45, ALogP 4.96, HBA 3, HBD 2, PSA 69.89, QED 0.47
Compound (SMILES): O=C(N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)[C@H](S)Cc1ccccc1
InChIKey: BNECOBGISSOLPT-FCHUYYIVSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human recombinant ACE2 by fluorescence assay
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 405.52, ALogP 4.01, HBA 3, HBD 3, PSA 66.4, QED 0.5
Compound (SMILES): CNCc1ccc2c(c1)N=C(N)[C@]1(F)CCC[C@H]21
InChIKey: CPOOHEFDLFLVBA-RISCZKNCSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human endothelial nitric oxide synthase
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 247.32, ALogP 2.38, HBA 3, HBD 2, PSA 50.41, QED 0.84
Compound (SMILES): CNCCc1ccc2c(c1)N=C(N)[C@]1(F)CCC[C@H]21
InChIKey: RHGIHOAEILTQBV-DOMZBBRYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human endothelial nitric oxide synthase
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 261.34, ALogP 2.43, HBA 3, HBD 2, PSA 50.41, QED 0.88
Compound (SMILES): NC1=Nc2cc(CCCNCc3cccc(Cl)c3)ccc2[C@H]2CCC[C@@H]12
InChIKey: TXHAPORLDDIXMY-UYAOXDASSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human endothelial nitric oxide synthase
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 367.92, ALogP 4.95, HBA 3, HBD 2, PSA 50.41, QED 0.71
Compound (SMILES): NC1=Nc2ccc(Cl)cc2[C@H]2CCC[C@@]12F
InChIKey: MQCLHYQSXIPQDZ-SKDRFNHKSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human endothelial nitric oxide synthase
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 238.69, ALogP 3.32, HBA 2, HBD 1, PSA 38.38, QED 0.74
Compound (SMILES): NC1=Nc2ccccc2[C@H]2CCC[C@@]12F
InChIKey: JJYMKEKAYFWALD-SKDRFNHKSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human endothelial nitric oxide synthase
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 204.25, ALogP 2.66, HBA 2, HBD 1, PSA 38.38, QED 0.69
Compound (SMILES): CCCc1nc2c(C)ccnc2n1Cc1ccc2c(c1)OC(C(=O)O)(c1ccccc1)O2
InChIKey: RXDJJTGXVFZBTB-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Binding affinity to AT2 receptor in rat midbrain binding assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 429.48, ALogP 4.45, HBA 6, HBD 1, PSA 86.47, QED 0.49
Compound (SMILES): CCOC(=O)C(=O)Nc1ccccc1C#N
InChIKey: LYNISAGITOKJKO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 218.21, ALogP 1.06, HBA 4, HBD 1, PSA 79.19, QED 0.59
Compound (SMILES): COc1ccccc1CN(C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(C2CCCCC2)CC1)C(C)=O
InChIKey: HCKQHXNWJMHBJT-MUUNZHRXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Inhibitory activity against Tachykinin receptor 1 in rat brain using [125I]-labeled Boltan-Hunter substance P as radioligand
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 559.76, ALogP 4.2, HBA 5, HBD 2, PSA 80.91, QED 0.37
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1cccc(OS(=O)(=O)C(F)(F)F)c1)C(N)=O
InChIKey: SWSGGJCLZRKYQH-FWEHEUNISA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Binding affinity for Plasmodium falciparum plasmepsin-2.
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 679.72, ALogP 1.84, HBA 9, HBD 5, PSA 189.81, QED 0.11
Compound (SMILES): COc1ccccc1-c1cccc(C[C@H](NC[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c2ccccn2)C(C)C)C(N)=O)c1
InChIKey: NHXBRMTYDNOYDY-SUGCFTRWSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Binding affinity for Plasmodium falciparum plasmepsin-2.
Measurement: Ki = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 637.78, ALogP 3.29, HBA 7, HBD 5, PSA 155.67, QED 0.13
Compound (SMILES): COc1ccccc1-c1ccc(C[C@H](NC[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c2ccccn2)C(C)C)C(N)=O)cc1
InChIKey: KNBUMBGSBPCJDJ-SUGCFTRWSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Binding affinity for Plasmodium falciparum plasmepsin-2.
Measurement: Ki = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 637.78, ALogP 3.29, HBA 7, HBD 5, PSA 155.67, QED 0.13
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(-c2cccc(N)c2)cc1)C(N)=O
InChIKey: WZWJMQITDGALOZ-YRCZKMHPSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Binding affinity for Plasmodium falciparum plasmepsin-2.
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 622.77, ALogP 2.86, HBA 7, HBD 6, PSA 172.46, QED 0.11
Compound (SMILES): Cc1cc2c(cc1/C(=N/OCC(=O)O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: UYDVNKJJPDMLSG-XTCLZLMSSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-beta in baculoviral system, by using 5 nM [3H]targretin in a competitive binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 423.51, ALogP 4.9, HBA 4, HBD 2, PSA 96.19, QED 0.51
Compound (SMILES): CN1CCc2cc3c(C(F)(F)F)cc(=O)n(C)c3cc21
InChIKey: SVBHSODGQZPTDM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity against hAR androgen receptor expressed in COS cells
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 282.26, ALogP 2.55, HBA 3, HBD 0, PSA 25.24, QED 0.74
Compound (SMILES): CN1c2cc3c(cc2[C@H]2CCCC(C)(C)[C@H]21)c(C(F)(F)F)cc(=O)n3C
InChIKey: NJDIGNMRUNIBPJ-ZMZPIMSZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity against hAR androgen receptor expressed in COS cells
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 364.41, ALogP 4.67, HBA 3, HBD 0, PSA 25.24, QED 0.68
Compound (SMILES): CC1(C)CCC[C@@H]2c3cc4c(C(F)(F)F)cc(O)nc4cc3N[C@@H]21
InChIKey: NAVDQABRJNDCJC-ABKXIKBNSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity against hAR androgen receptor expressed in COS cells
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 336.36, ALogP 5.05, HBA 3, HBD 2, PSA 45.15, QED 0.71
Compound (SMILES): Cn1c(=O)cc(C(F)(F)F)c2cc3c(cc21)NCC3
InChIKey: BFUUUITWLAZRBL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity against hAR androgen receptor expressed in COS cells
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 268.24, ALogP 2.53, HBA 3, HBD 1, PSA 34.03, QED 0.8
Compound (SMILES): CCCCO/N=C(\c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: GLIFUSMUFJYVMG-ZZIIXHQDSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-beta in baculoviral system, by using 5 nM [3H]targretin in a competitive binding assay
Measurement: Ki = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 421.58, ALogP 6.61, HBA 3, HBD 1, PSA 58.89, QED 0.31
Compound (SMILES): CCCO/N=C(\c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: FCWJGEDDKBUMAI-SLEBQGDGSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-beta in baculoviral system, by using 5 nM [3H]targretin in a competitive binding assay
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 407.55, ALogP 6.22, HBA 3, HBD 1, PSA 58.89, QED 0.35
Compound (SMILES): Clc1ccc2c(c1)CN1CCCCCC1=N2
InChIKey: ZSYBVMLBRRAALN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against acetylcholinesterase in human RBC
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 234.73, ALogP 3.76, HBA 2, HBD 0, PSA 15.6, QED 0.67
Compound (SMILES): CCCc1nc2c(C)ccnc2n1Cc1ccc2c(c1)SC(C(=O)O)(c1ccccc1)S2
InChIKey: DUBTZNCRYQSXDY-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Binding affinity to AT2 receptor in rat midbrain binding assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 461.61, ALogP 5.88, HBA 6, HBD 1, PSA 68.01, QED 0.39
Compound (SMILES): CCCc1nc2c(C)ccnc2n1Cc1ccc2c(c1)SC(c1ccccc1)(c1nn[nH]n1)S2
InChIKey: MWNBFYOQHQZLGD-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Binding affinity to AT2 receptor in rat midbrain binding assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 485.64, ALogP 5.35, HBA 8, HBD 1, PSA 85.17, QED 0.35
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@H](Cc1ccccc1)C(N)=O
InChIKey: NSODVOFWHFOGLP-XUJYPJAKSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Binding affinity for Plasmodium falciparum plasmepsin-2.
Measurement: Ki ~ 3500 nM (pChEMBL 5.455999851226807)
Descriptors: MW 531.66, ALogP 1.61, HBA 6, HBD 5, PSA 146.44, QED 0.21
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NSODVOFWHFOGLP-FWEHEUNISA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Binding affinity for Plasmodium falciparum plasmepsin-2.
Measurement: Ki ~ 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 531.66, ALogP 1.61, HBA 6, HBD 5, PSA 146.44, QED 0.21
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)O)cc3)[nH]c2n(CCc2ccc(N)c(I)c2)c1=O
InChIKey: FDRHECYWNARKHY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [125-I]-labeled aminobenzyl adenosine binding to adenosine A1 receptor of bovine brain membranes
Measurement: Kd = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 589.39, ALogP 2.86, HBA 8, HBD 3, PSA 145.23, QED 0.2
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(/C(=N/O)c3ccc(C(=O)O)cc3)c(Br)cc21
InChIKey: FBJUMKRFTWRRAE-LYBHJNIJSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-beta in baculoviral system, by using 5 nM [3H]targretin in a competitive binding assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 430.34, ALogP 5.72, HBA 3, HBD 2, PSA 69.89, QED 0.37
Compound (SMILES): Cc1cc2c(cc1/C(=N/OC(C)(C)C)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: IRYDQALSBKMVMT-WEMUOSSPSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-beta in baculoviral system, by using 5 nM [3H]targretin in a competitive binding assay
Measurement: Ki = 623 nM (pChEMBL 6.210000038146973)
Descriptors: MW 421.58, ALogP 6.61, HBA 3, HBD 1, PSA 58.89, QED 0.45
Compound (SMILES): c1ccc2c(c1)CN1CCCC1=N2
InChIKey: WUFQLZTXIWKION-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against acetylcholinesterase in human RBC
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 172.23, ALogP 2.33, HBA 2, HBD 0, PSA 15.6, QED 0.59
Compound (SMILES): c1ccc2c(c1)CN1CCCCCC1=N2
InChIKey: SQXQVLHHMMAJIL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against acetylcholinesterase in human RBC
Measurement: IC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 200.28, ALogP 3.11, HBA 2, HBD 0, PSA 15.6, QED 0.63
Compound (SMILES): c1ccc2c(c1)CN1CCCCCCCC1=N2
InChIKey: BDWDPIJBKASPLW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against acetylcholinesterase in human RBC
Measurement: IC50 = 13510 nM (pChEMBL 4.869999885559082)
Descriptors: MW 228.34, ALogP 3.89, HBA 2, HBD 0, PSA 15.6, QED 0.66
Compound (SMILES): C[C@@H](c1ccccc1)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: SVSIHTUAQHQOLO-BFPCAKOSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from Opioid receptor mu 1 of rat brain membranes
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 624.74, ALogP 2.24, HBA 6, HBD 6, PSA 183.64, QED 0.14
Compound (SMILES): CCCc1nc2c(C)ccnc2n1Cc1ccc2c(c1)OC(c1ccccc1)(c1nn[nH]n1)O2
InChIKey: LAFTWALQBXCEDG-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Binding affinity to AT2 receptor in rat midbrain binding assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 453.51, ALogP 3.93, HBA 8, HBD 1, PSA 103.63, QED 0.42
Compound (SMILES): CCCn1c(=O)n(Cc2ccc(N)cc2)c(=O)c2[nH]c(-c3ccc(OCC(=O)O)cc3)nc21
InChIKey: WSTWMFPZDRAATE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to adenosine A1 receptor of rat brain membranes with 1 M NaCl by inhibition of [125-I]-labeled aminobenzyl adenosine binding
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 449.47, ALogP 2.06, HBA 8, HBD 3, PSA 145.23, QED 0.35
Compound (SMILES): C[C@@H](c1ccccc1)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: SVSIHTUAQHQOLO-KJSFHGEKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from Opioid receptor mu 1 of rat brain membranes
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 624.74, ALogP 2.24, HBA 6, HBD 6, PSA 183.64, QED 0.14