lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.O=C(CCCN1CCN(CC2CC(=O)c3ccccc32)CC1)c1ccc(F)cc1
InChIKey: XLZOYLQMIGEFGG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro ability to displace [3H]SCH-23390 binding from Dopamine receptor D1 in rat striatal membrane.
Measurement: Ki = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 394.49, ALogP 3.78, HBA 4, HBD 0, PSA 40.62, QED 0.67
Compound (SMILES): Cc1ccn(C(=N)N)n1.Cl
InChIKey: CVOIMBTUYYFLNK-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition against neuronal Nitric Oxide Synthase(nNOS)
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 124.15, ALogP -0.07, HBA 3, HBD 2, PSA 67.69, QED 0.38
Compound (SMILES): Br.Br.CC(=N)Nc1ccc(NC(C)=N)cc1
InChIKey: DNPAFSMSSPQCLW-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS) isoenzyme.
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 190.25, ALogP 2.5, HBA 2, HBD 4, PSA 71.76, QED 0.43
Compound (SMILES): Cl.O=C(c1ccc(F)cc1)C1CCN(CCC2CCc3sccc3C2=O)CC1
InChIKey: UBYHUMVNSXKCLA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro ability to displace [3H]SCH-23390 binding from Dopamine receptor D1 in rat striatal membrane.
Measurement: Ki = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 385.5, ALogP 4.62, HBA 4, HBD 0, PSA 37.38, QED 0.71
Compound (SMILES): Br.Br.CC(=N)Nc1ccc(CSC(=N)N)cc1
InChIKey: DBVDAXVZQPZSCO-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS) isoenzyme.
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 222.32, ALogP 2.22, HBA 3, HBD 4, PSA 85.75, QED 0.47
Compound (SMILES): Br.CC(=N)Nc1ccc(CNC(=O)N2CCOCC2)cc1
InChIKey: IFCUGZRUZSHYDO-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS) isoenzyme.
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 276.34, ALogP 1.64, HBA 3, HBD 3, PSA 77.45, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CC2CC(=O)c3ccsc3C2)CC1.Cl
InChIKey: NSYIDULTOJYDIU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro ability to displace [3H]SCH-23390 binding from Dopamine 1 (D1) receptor in rat striatal membrane.
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 356.49, ALogP 3.32, HBA 5, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): Cl.O=C1CC(CN2CCC(C(=O)c3ccc(F)cc3)CC2)Cc2sccc21
InChIKey: XZFDGTJOAZCEQL-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro ability to displace [3H]SCH-23390 binding from Dopamine 1 (D1) receptor in rat striatal membrane.
Measurement: Ki = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 371.48, ALogP 4.23, HBA 4, HBD 0, PSA 37.38, QED 0.76
Compound (SMILES): CC(C)C/N=C(\N)n1cccn1.Cl
InChIKey: ABCDEHOKPFYOCY-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition against neuronal Nitric Oxide Synthase(nNOS)
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 166.23, ALogP 0.7, HBA 3, HBD 1, PSA 56.2, QED 0.52
Compound (SMILES): CSc1ccc(NC(C)=N)cc1.Cl
InChIKey: YYBOMBQRLRZOID-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS) isoenzyme.
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 180.28, ALogP 2.82, HBA 2, HBD 2, PSA 35.88, QED 0.42
Compound (SMILES): Br.Br.N=C(CF)Nc1cccc(CN)c1
InChIKey: FTHHTSUJKKNWKL-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS) isoenzyme.
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 181.21, ALogP 1.5, HBA 2, HBD 3, PSA 61.9, QED 0.49
Compound (SMILES): CC(=N)NCc1cccc(CN)c1.Cl.Cl
InChIKey: WDJHSQZCZGPGAA-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 177.25, ALogP 1.23, HBA 2, HBD 3, PSA 61.9, QED 0.48
Compound (SMILES): Br.Br.CC(=N)Nc1ccc(N(C)C)cc1
InChIKey: HCAARWFNNLKBRX-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS) isoenzyme.
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 177.25, ALogP 2.16, HBA 2, HBD 2, PSA 39.12, QED 0.54
Compound (SMILES): Br.Br.CC(=N)Nc1ccc(CNc2ccccn2)cc1
InChIKey: INGDVJIQOACACI-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS) isoenzyme.
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 240.31, ALogP 3.1, HBA 3, HBD 3, PSA 60.8, QED 0.57
Compound (SMILES): CC(=N)Nc1ccc(Br)cc1.Cl
InChIKey: VHHXXRKHGJKFGM-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS) isoenzyme.
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 213.08, ALogP 2.86, HBA 1, HBD 2, PSA 35.88, QED 0.55
Compound (SMILES): Br.CC(=N)Nc1ccc(CC(=O)O)cc1
InChIKey: RVFXEWVBERQYTQ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS) isoenzyme.
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 192.22, ALogP 1.72, HBA 2, HBD 3, PSA 73.18, QED 0.5
Compound (SMILES): CC(=N)Nc1ccc(C#N)cc1.Cl
InChIKey: CCYXTEFLNZODQR-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS) isoenzyme.
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 159.19, ALogP 1.97, HBA 2, HBD 2, PSA 59.67, QED 0.49
Compound (SMILES): Br.Br.CC(=N)NCc1ccc(NC(C)=N)cc1
InChIKey: XQZFTLYUQGEYRI-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS) isoenzyme.
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 204.28, ALogP 2.18, HBA 2, HBD 4, PSA 71.76, QED 0.45
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(OC(C)C)cc(C)nc34)c2Cl)cc1.Cl
InChIKey: IVNMBQUGFCEBCD-YFMOEUEHSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [3H]-BK(0.06 nM) to the bradykinin receptor B2
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 649.58, ALogP 6.37, HBA 6, HBD 2, PSA 109.86, QED 0.18
Compound (SMILES): CCOc1cc(C)nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)NC)cc4)c3Cl)cccc12.Cl
InChIKey: RASWKXRNGBWSHK-YFMOEUEHSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [3H]-BK(0.06 nM) to the bradykinin receptor B2
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 635.55, ALogP 5.98, HBA 6, HBD 2, PSA 109.86, QED 0.2
Compound (SMILES): COC(=O)Cc1ccc(NC(C)=N)cc1.Cl
InChIKey: YCOLCGJIHBAWQL-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS) isoenzyme.
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 206.25, ALogP 1.81, HBA 3, HBD 2, PSA 62.18, QED 0.45
Compound (SMILES): CSc1ccc(C2CN3CCC[C@H]3c3c(Cl)cccc32)cc1.Cl
InChIKey: YANVGBQKXKSPDH-IXKLIVBYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q60857
Assay: Tested in vitro for serotonin(5-HT) neuronal uptake inhibition
Measurement: Ki ~ 100 nM (pChEMBL 7)
Descriptors: MW 329.9, ALogP 5.34, HBA 2, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): C#CCN(Cc1ccc2nc(N)cc(Cl)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c1.Cl
InChIKey: XMZHKDJVZVZQBR-BOXHHOBZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 512.93, ALogP 3.3, HBA 6, HBD 4, PSA 145.85, QED 0.3
Compound (SMILES): Cl.O=C(NCCN1CCN(c2cccc3ccoc23)CC1)c1ccc(F)cc1
InChIKey: XHXNQIJLTLMRIM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to displace [3H]2-(di-N-propylamino)-8-hydroxy-tetralin from 5-hydroxytryptamine 1A (5-HT1A) receptor in rat frontal cortex homogenates
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 367.42, ALogP 3.12, HBA 4, HBD 1, PSA 48.72, QED 0.75
Compound (SMILES): Cl.Cl.NCCCC/N=C(\N)n1cccn1
InChIKey: NEUGJLTWLDMPLM-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition against neuronal Nitric Oxide Synthase(nNOS)
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 181.24, ALogP -0.22, HBA 4, HBD 2, PSA 82.22, QED 0.38
Compound (SMILES): Cl.O=C(CCCN1CCN(CCC2CCc3sccc3C2=O)CC1)c1ccc(F)cc1
InChIKey: FKPGHTCMGZCAEB-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro ability to displace [3H]SCH-23390 binding from Dopamine 1 (D1) receptor in rat striatal membrane.
Measurement: Ki = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 428.57, ALogP 4.3, HBA 5, HBD 0, PSA 40.62, QED 0.59
Compound (SMILES): CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1.Cl
InChIKey: LKPINBXAWIMZCG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 311.43, ALogP 3.7, HBA 3, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): CSc1ccc(C2CN3CCCC3c3c(C#N)cccc32)cc1.Cl
InChIKey: NDROAFPXUAHLBM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q61327
Assay: Tested in vitro for dopamine(DA) neuronal uptake inhibition
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 320.46, ALogP 4.56, HBA 3, HBD 0, PSA 27.03, QED 0.76
Compound (SMILES): CSc1ccc(C2CN3CCCC3c3ccc(Cl)cc32)cc1.Cl
InChIKey: DMSBDSRTTWTPSP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q61327
Assay: Tested in vitro for dopamine(DA) neuronal uptake inhibition
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 329.9, ALogP 5.34, HBA 2, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): Cl.O=C1CC(CN2CCC(C(=O)c3ccc(F)cc3)CC2)c2ccccc21
InChIKey: WHXNTYVUMARBNK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro ability to displace [3H]SCH-23390 binding from Dopamine receptor D1 in rat striatal membrane.
Measurement: Ki = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 351.42, ALogP 4.09, HBA 3, HBD 0, PSA 37.38, QED 0.78
Compound (SMILES): COc1ccccc1N1CCN(CC2CC(=O)c3ccccc32)CC1.Cl
InChIKey: FSTBOEQUBUXEKN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro ability to displace [3H]SCH-23390 binding from Dopamine receptor D1 in rat striatal membrane.
Measurement: Ki = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 336.44, ALogP 3.19, HBA 4, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): Cl.N=C(NCC1CC1)n1cccn1
InChIKey: ZAPUGTGSRXOJIY-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition against neuronal Nitric Oxide Synthase(nNOS)
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 164.21, ALogP 0.67, HBA 3, HBD 2, PSA 53.7, QED 0.5
Compound (SMILES): Cl.c1ccc(CN2CCN(c3cccc4ccoc34)CC2)cc1
InChIKey: LTOIGNDDCSRHCI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to displace [3H]2-(di-N-propylamino)-8-hydroxy-tetralin from 5-hydroxytryptamine 1A (5-HT1A) receptor in rat frontal cortex homogenates
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 292.38, ALogP 3.76, HBA 3, HBD 0, PSA 19.62, QED 0.73
Compound (SMILES): Cl.N=C(N)n1cccn1
InChIKey: RBZRMBCLZMEYEH-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition against neuronal Nitric Oxide Synthase(nNOS)
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 110.12, ALogP -0.38, HBA 3, HBD 2, PSA 67.69, QED 0.35
Compound (SMILES): Cl.O=C(CCCN1CCN(CC2CC(=O)c3ccsc3C2)CC1)c1ccc(F)cc1
InChIKey: WFVNRNFTQNACQB-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro ability to displace [3H]SCH-23390 binding from Dopamine 1 (D1) receptor in rat striatal membrane.
Measurement: Ki = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 414.55, ALogP 3.91, HBA 5, HBD 0, PSA 40.62, QED 0.64
Compound (SMILES): CSc1ccc(C2CN3CCC[C@@H]3c3c(Cl)cccc32)cc1.Cl
InChIKey: YANVGBQKXKSPDH-KWNHMLIUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q61327
Assay: Tested in vitro for dopamine(DA) neuronal uptake inhibition
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 329.9, ALogP 5.34, HBA 2, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): Br.Br.CC(=N)Nc1ccc(N)cc1
InChIKey: VNJXWCNXSYOAQK-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS) isoenzyme.
Measurement: Ki = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 149.2, ALogP 1.68, HBA 2, HBD 3, PSA 61.9, QED 0.32
Compound (SMILES): CC(=N)Nc1ccc(CO)cc1.Cl
InChIKey: IZEBMAPUHDVFGJ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS) isoenzyme.
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 164.21, ALogP 1.59, HBA 2, HBD 3, PSA 56.11, QED 0.46
Compound (SMILES): CC(=N)Nc1ccc(F)cc1.Cl
InChIKey: QPLKSNAJOVQICV-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS) isoenzyme.
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 152.17, ALogP 2.23, HBA 1, HBD 2, PSA 35.88, QED 0.47
Compound (SMILES): CC(=N)Nc1ccc(CN)cc1.Cl.Cl
InChIKey: DGXUEIOIVFJBFE-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS) isoenzyme.
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 163.22, ALogP 1.55, HBA 2, HBD 3, PSA 61.9, QED 0.46
Compound (SMILES): Br.Br.N/C(CF)=N\c1cccc(CO)c1
InChIKey: INZANJMSQUQVRU-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS) isoenzyme.
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 182.2, ALogP 1.14, HBA 2, HBD 2, PSA 58.61, QED 0.54
Compound (SMILES): Br.CC(=N)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: IEDKKPCUUOHCKN-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS) isoenzyme.
Measurement: Ki = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 213.26, ALogP 0.74, HBA 3, HBD 3, PSA 96.04, QED 0.5
Compound (SMILES): Br.Br.Br.N=C(CN)Nc1cccc(CN)c1
InChIKey: OSNUXCHNXGTCLF-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS) isoenzyme.
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 178.24, ALogP 0.49, HBA 3, HBD 4, PSA 87.92, QED 0.4
Compound (SMILES): Br.Br.CC(=N)Nc1ccc(CN2CCOCC2)cc1
InChIKey: HIIKFRMYGPPNMW-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS) isoenzyme.
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 233.31, ALogP 1.93, HBA 3, HBD 2, PSA 48.35, QED 0.62
Compound (SMILES): Br.CC(=N)Nc1ccc(C(C)O)cc1
InChIKey: PBPNWBVAUDNSBW-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS) isoenzyme.
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 178.24, ALogP 2.15, HBA 2, HBD 3, PSA 56.11, QED 0.48
Compound (SMILES): Br.Br.CC(=N)Nc1cccc(CN)c1
InChIKey: UQXVIAFRSSVDIY-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS) isoenzyme.
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 163.22, ALogP 1.55, HBA 2, HBD 3, PSA 61.9, QED 0.46
Compound (SMILES): Br.Br.N=C(Nc1cccc(CN)c1)c1ccco1
InChIKey: LEHVVGYLVRCMTL-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS) isoenzyme.
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 215.26, ALogP 2.18, HBA 3, HBD 3, PSA 75.04, QED 0.54
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4CCCOc4ccccc4C(=O)O)CC3)(c3ccccc3)C2)cc(OC)c1OC.Cl
InChIKey: YFWUUKSPYPKQPB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonism of the human histamine H1 receptor
Measurement: IC50 = 9447 nM (pChEMBL 5.03000020980835)
Descriptors: MW 774.92, ALogP 7, HBA 10, HBD 1, PSA 132.66, QED 0.08
Compound (SMILES): CC(=N)Nc1ccc(C(=O)OC(C)(C)C)cc1.Cl
InChIKey: MZSKEWTWXRJVNU-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS) isoenzyme.
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 234.3, ALogP 3.05, HBA 3, HBD 2, PSA 62.18, QED 0.47
Compound (SMILES): Br.Br.CC(=N)Nc1ccc(CN2CCc3ccccc3C2)cc1
InChIKey: AGJLZGJGQVXFDE-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS) isoenzyme.
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 279.39, ALogP 3.65, HBA 2, HBD 2, PSA 39.12, QED 0.66
Compound (SMILES): CCCOc1cc(C)nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)NC)cc4)c3Cl)cccc12.Cl
InChIKey: JEBCHFGEHPVILP-YFMOEUEHSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [3H]-BK(0.06 nM) to the bradykinin receptor B2
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 649.57, ALogP 6.37, HBA 6, HBD 2, PSA 109.86, QED 0.17
Compound (SMILES): Br.Br.CC(=N)Nc1ccc(CN(C)C)cc1
InChIKey: BUWHTWAGPYSQFK-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS) isoenzyme.
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 191.28, ALogP 2.16, HBA 2, HBD 2, PSA 39.12, QED 0.57
Compound (SMILES): Br.CC(=N)Nc1ccc(O)cc1
InChIKey: XGBDVLCHOXGJKL-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS) isoenzyme.
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 150.18, ALogP 1.8, HBA 2, HBD 3, PSA 56.11, QED 0.32
Compound (SMILES): Br.Br.CC(=N)Nc1ccc(-c2csc(N)n2)cc1
InChIKey: DRTLBWIJKHAZHV-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS) isoenzyme.
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 232.31, ALogP 2.8, HBA 4, HBD 3, PSA 74.79, QED 0.55
Compound (SMILES): Br.Br.CC(=N)Nc1ccc(NN)cc1
InChIKey: ITQCHIHWHJVYDT-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS) isoenzyme.
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 164.21, ALogP 1.38, HBA 3, HBD 4, PSA 73.93, QED 0.23
Compound (SMILES): CC(=N)Nc1ccc(C(C)=O)cc1.Cl
InChIKey: YLVMHMJRLVPISZ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS) isoenzyme.
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 176.22, ALogP 2.3, HBA 2, HBD 2, PSA 52.95, QED 0.41
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(OC5CCCC5)cc(C)nc34)c2Cl)cc1.Cl
InChIKey: KFHSJKKWLRAHAM-PUBYZPQMSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [3H]-BK(0.06 nM) to the bradykinin receptor B2
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 675.61, ALogP 6.9, HBA 6, HBD 2, PSA 109.86, QED 0.17
Compound (SMILES): C[C@]1(O)CC[C@@H]2CCC(C(=O)NCc3ccc(C(=N)N)cc3)N2C1=O.Cl
InChIKey: YZEUQQNWBBYDQT-ABGYCFNGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was tested for inhibitory activity against Thrombin
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 344.42, ALogP 0.49, HBA 4, HBD 4, PSA 119.51, QED 0.47
Compound (SMILES): CC(=N)Nc1ccc(C(=N)N)cc1.Cl.Cl
InChIKey: OWDHMDSJMALDNK-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS) isoenzyme.
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 176.22, ALogP 1.38, HBA 2, HBD 4, PSA 85.75, QED 0.41
Compound (SMILES): Br.CC(=N)Nc1ccc(-c2cc[nH]n2)cc1
InChIKey: XVCJHDKAPBFPKM-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS) isoenzyme.
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 200.25, ALogP 2.49, HBA 2, HBD 3, PSA 64.56, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(N)sc2-c2ccc(F)cc2)cc1.Cl
InChIKey: GHLXGVPBQDHYTN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Compound was evaluated for inhibitory activity against ovine Prostaglandin G/H synthase 1
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 347.44, ALogP 4.21, HBA 4, HBD 1, PSA 60.16, QED 0.77
Compound (SMILES): Cl.NC(CC(=O)c1ccc(Cl)c(Cl)c1)C(=O)O
InChIKey: VPNCIJDALMJFMU-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Compound was evaluated for the inhibition of rat liver KYN 3-OHase
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 262.09, ALogP 1.98, HBA 3, HBD 2, PSA 80.39, QED 0.81
Compound (SMILES): COc1ccc(NC(C)=N)cc1.Cl
InChIKey: INIKKDINBKPEFE-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS) isoenzyme.
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 164.21, ALogP 2.1, HBA 2, HBD 2, PSA 45.11, QED 0.52
Compound (SMILES): CO[C@H]1CC(N(C)C(=O)Cc2cccc3sccc23)[C@@H](N2CCCC2)C[C@H]1OC.Cl
InChIKey: KBYOUQLOQCNWNE-PWNKAXPZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 416.59, ALogP 3.56, HBA 5, HBD 0, PSA 42.01, QED 0.72
Compound (SMILES): Br.Br.CC(=N)Nc1ccc(Cn2cccn2)cc1
InChIKey: QGMDIXGXZJNWCK-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS) isoenzyme.
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 214.27, ALogP 2.34, HBA 3, HBD 2, PSA 53.7, QED 0.61
Compound (SMILES): CC[C@@H]1CC(C(=O)NCc2ccc(C(=N)N)cc2)N2C(=O)[C@](N)(CC3=CCCCC3)C[C@H](OC)[C@H]12.Cl
InChIKey: SZKZTSTZGWGFIZ-MMVKSQEVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was tested for inhibitory activity against Thrombin
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 481.64, ALogP 2.59, HBA 5, HBD 4, PSA 134.53, QED 0.26
Compound (SMILES): Br.Br.CN/C(C)=N\c1cccc(CN)c1
InChIKey: FGZGTBXOIKZKJP-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS) isoenzyme.
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 177.25, ALogP 1.41, HBA 2, HBD 2, PSA 50.41, QED 0.53
Compound (SMILES): Cl.N=C(N)c1ccc(CNC(=O)C2CC[C@H]3CC[C@@](O)(Cc4ccccc4)C(=O)N23)cc1
InChIKey: BYOFIBLZUWIXQS-YAEBJCKTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was tested for inhibitory activity against Thrombin
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 420.51, ALogP 1.71, HBA 4, HBD 4, PSA 119.51, QED 0.42
Compound (SMILES): CC[C@@H]1CC(C(=O)NCc2ccc(C(=N)N)cc2)N2C(=O)[C@@](N)(CC3=CCCCC3)C[C@H](OC)[C@H]12.Cl
InChIKey: SZKZTSTZGWGFIZ-QPQIMVJBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was tested for inhibitory activity against Thrombin
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 481.64, ALogP 2.59, HBA 5, HBD 4, PSA 134.53, QED 0.26
Compound (SMILES): Br.Br.N=C(Nc1cccc(CN)c1)c1ccccn1
InChIKey: QHHHWNDVOWGIIY-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS) isoenzyme.
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 226.28, ALogP 1.98, HBA 3, HBD 3, PSA 74.79, QED 0.55
Compound (SMILES): Br.Br.CSCC(=N)Nc1cccc(CN)c1
InChIKey: VBZIGHAMWCKXNI-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS) isoenzyme.
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 209.32, ALogP 1.9, HBA 3, HBD 3, PSA 61.9, QED 0.52
Compound (SMILES): Cc1ncnc2c1/C(=N/N=C(N)N)CC(c1ccccc1Cl)C2.Cl.Cl
InChIKey: ZMDOPKAZBZWNPX-JYFUHLDJSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: In vitro inhibition of acid induced swelling in rat platelets by 50% as a measure of NHE-1 inhibition
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 328.81, ALogP 2.15, HBA 4, HBD 2, PSA 102.54, QED 0.5
Compound (SMILES): CO[C@H]1C[C@@](O)(Cc2ccccc2)C(=O)N2C(C(=O)NCc3ccc(C(=N)N)cc3)CC[C@@H]12.Cl
InChIKey: XWTKDWCPAFPSAL-NDWRNIJKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was tested for inhibitory activity against Thrombin
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 450.54, ALogP 1.34, HBA 5, HBD 4, PSA 128.74, QED 0.37
Compound (SMILES): Cl.O[C@H](COc1ccccc1)CN1CCC(c2ccc(Oc3ccccc3)cc2)CC1
InChIKey: KEFVDILVJNKTNY-BQAIUKQQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]raclopride binding to Dopamine receptor D2 of rat striatum membranes
Measurement: IC50 = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 403.52, ALogP 5.1, HBA 4, HBD 1, PSA 41.93, QED 0.57
Compound (SMILES): CC[C@@H]1CC(C(=O)NCc2ccc(C(=N)N)cc2)N2C(=O)[C@](N)(Cc3ccccc3)C[C@H](OC)[C@H]12.Cl
InChIKey: HDSUFZKBUUJDGC-MMVKSQEVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was tested for inhibitory activity against Thrombin
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 477.61, ALogP 1.94, HBA 5, HBD 4, PSA 134.53, QED 0.34
Compound (SMILES): Br.Cc1ccc2c(c1O)C[C@@H](C1CCCCC1)O[C@H]2CN
InChIKey: UEOPEKUWGLOWLD-MOGJOVFKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity for dopamine receptor D1
Measurement: Ki = 86.4 nM (pChEMBL 7.059999942779541)
Descriptors: MW 275.39, ALogP 3.22, HBA 3, HBD 2, PSA 55.48, QED 0.87
Compound (SMILES): Br.NCC1OCCc2c1ccc(O)c2O
InChIKey: JLJYAEGYFCLGBU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity was determined by measuring the ability to displace [125I]SCH-23982 from Dopamine receptor D1 in rat caudate (in vitro)
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 195.22, ALogP 0.67, HBA 4, HBD 3, PSA 75.71, QED 0.58
Compound (SMILES): CCN(CC)CCOC(=O)C1(c2ccc(N3CCCC3)cc2)CCCC1.Cl
InChIKey: BPQIIXPQYBFACP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from muscarinic acetylcholine receptor M1 in rat cortex homogenates
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 358.53, ALogP 3.98, HBA 4, HBD 0, PSA 32.78, QED 0.66
Compound (SMILES): CCN(CC)CCOC(=O)C1(c2ccc(-n3cnnn3)cc2)CCCC1.Cl
InChIKey: CIJKNSKFLKAZIG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from muscarinic acetylcholine receptor M1 in rat cortex homogenates
Measurement: Ki = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 357.46, ALogP 2.36, HBA 7, HBD 0, PSA 73.14, QED 0.68
Compound (SMILES): Cl.O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2c(O)cccc2C1CN1CCCC1
InChIKey: KGJPMMMYYOHSHL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Receptor binding affinity towards opioid receptor kappa
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 419.35, ALogP 4.46, HBA 3, HBD 1, PSA 43.78, QED 0.8
Compound (SMILES): Cc1ccnc2c1/C(=N/N=C(N)N)CC(c1ccccc1Cl)C2.Cl.Cl
InChIKey: NDZWYXLWTCJYJJ-IFGMWRHRSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: In vitro inhibition of acid induced swelling in rat platelets by 50% as a measure of NHE-1 inhibition
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 327.82, ALogP 2.75, HBA 3, HBD 2, PSA 89.65, QED 0.5
Compound (SMILES): CCN(CC)CCOC(=O)C1(c2ccc([N+](=O)[O-])cc2)CCCC1.Cl
InChIKey: XWQWACGTGFICFO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from muscarinic acetylcholine receptor M1 in rat cortex homogenates
Measurement: Ki = 5.52 nM (pChEMBL 8.260000228881836)
Descriptors: MW 334.42, ALogP 3.29, HBA 5, HBD 0, PSA 72.68, QED 0.41
Compound (SMILES): Cc1ccnc2c1/C(=N/N=C(N)N)CC(c1ccsc1)C2.Cl.Cl
InChIKey: OQWBGNMDRYXNOP-BWSKXRJVSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: In vitro inhibition of acid induced swelling in rat platelets by 50% as a measure of NHE-1 inhibition
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 299.4, ALogP 2.16, HBA 4, HBD 2, PSA 89.65, QED 0.51
Compound (SMILES): Cl.Fc1ccc(Cc2ccc(C3CCN(C/C=C/c4ccccc4)CC3)cc2)cc1
InChIKey: QXRNLXBNCQQUFS-KQGICBIGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]raclopride binding to Dopamine receptor D2 of rat striatum membranes
Measurement: IC50 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 385.53, ALogP 6.31, HBA 1, HBD 0, PSA 3.24, QED 0.48
Compound (SMILES): Cl.OC(COc1ccccc1)CN1CCC(c2ccc(Cc3ccc(F)cc3)cc2)CC1
InChIKey: FTNLCVZGXRDDMX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]raclopride binding to Dopamine receptor D2 of rat striatum membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.54, ALogP 5.04, HBA 3, HBD 1, PSA 32.7, QED 0.56
Compound (SMILES): Cc1ccnc2c1/C(=N/N=C(N)N)CC(c1ccsc1Cl)C2.Cl.Cl
InChIKey: DZGRSEUQCIKVIR-FPIMHUBQSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: In vitro inhibition of acid induced swelling in rat platelets by 50% as a measure of NHE-1 inhibition
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 333.85, ALogP 2.81, HBA 4, HBD 2, PSA 89.65, QED 0.5
Compound (SMILES): CC1(C)CN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2)c2ccccc21.Cl
InChIKey: XDKBNXOQANJBJQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Receptor binding affinity towards opioid receptor kappa
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 431.41, ALogP 5.49, HBA 2, HBD 0, PSA 23.55, QED 0.64
Compound (SMILES): CC(C)c1ccc2c(c1)CCC(c1ccc(C(C)(C)C)cc1)N2C(=N)N.Cl
InChIKey: YZXWWIJPLMZMQH-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: In vitro inhibition of [14C]- guanidinium influx in Chinese hamster ovary (CHO) cells expressing rat brain sodium channel type IIA (CNaIIA-1)
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 349.52, ALogP 5.49, HBA 1, HBD 2, PSA 53.11, QED 0.56
Compound (SMILES): Br.CNC[C@@H]1O[C@H](C2CCCCC2)Cc2c1ccc(C)c2O
InChIKey: UQPIOYXUOSJYAD-QJHJCNPRSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity for dopamine receptor D1
Measurement: Ki = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 289.42, ALogP 3.48, HBA 3, HBD 2, PSA 41.49, QED 0.89
Compound (SMILES): Cc1cccc2c1/C(=N/N=C(N)N)CC(c1ccccc1Cl)O2.Cl
InChIKey: BVKUEPFEBBKFCQ-PGCULMPHSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: In vitro inhibition of acid induced swelling in rat platelets by 50% as a measure of NHE-1 inhibition
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 328.8, ALogP 3.15, HBA 3, HBD 2, PSA 85.99, QED 0.5
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NCc1cc(C(=O)O)ccc1O)C(C)C)C(=O)O.Cl
InChIKey: CENJNXQPJWRTPL-XCZLHMEYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibitory activity against Farnesyl transferase; 8.5-27.0
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 545.66, ALogP 2.25, HBA 7, HBD 6, PSA 165.06, QED 0.2
Compound (SMILES): COC(=O)[C@H]1NC(=O)C(Cc2ccccc2)CCCNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(C)(C)SSC1(C)C.Cl
InChIKey: XHHWHCNEMZJPMI-KLYMVBEHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was evaluated for its binding affinity by displacement of [3H]- DAMPGO from opioid receptor mu by using opioid radioligand binding assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 672.91, ALogP 3.73, HBA 9, HBD 5, PSA 159.85, QED 0.22
Compound (SMILES): Cl.OC(COc1ccccc1)CN1CCC(c2ccc(Oc3ccccc3)cc2)CC1
InChIKey: KEFVDILVJNKTNY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]raclopride binding to Dopamine receptor D2 of rat striatum membranes
Measurement: IC50 = 4640 nM (pChEMBL 5.329999923706055)
Descriptors: MW 403.52, ALogP 5.1, HBA 4, HBD 1, PSA 41.93, QED 0.57
Compound (SMILES): COC(=O)[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(C)(C)SSC1(C)C.Cl
InChIKey: RPZYBZFXZQYHTL-PXFLCMQASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was evaluated for its binding affinity by displacement of [3H]- DAMPGO from opioid receptor mu by using opioid radioligand binding assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 687.89, ALogP 1.82, HBA 10, HBD 6, PSA 188.95, QED 0.19
Compound (SMILES): Cc1ccc2c(c1O)C[C@@H](C1CCCCC1)O[C@H]2CN(C)C.Cl
InChIKey: SEOYCSNVVWWAHM-APTPAJQOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity for dopamine receptor D1
Measurement: Ki = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 303.45, ALogP 3.82, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): COc1ccc2c(c1O)C[C@@H](c1ccccc1)O[C@H]2CN.Cl
InChIKey: JFGCJDVUSOHQSC-MOGJOVFKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity for dopamine receptor D1
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 285.34, ALogP 2.71, HBA 4, HBD 2, PSA 64.71, QED 0.91
Compound (SMILES): CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1cccc(-n2ccnc2)c1.Cl.Cl
InChIKey: QNJRLPREAAQJIG-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: In vitro inhibition of thromboxane B2 production in rat whole blood.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 393.44, ALogP 3.9, HBA 7, HBD 0, PSA 83.31, QED 0.59
Compound (SMILES): Cc1ccnc2c1/C(=N/N=C(N)N)CC(c1sc(Cl)cc1Cl)C2.Cl.Cl
InChIKey: WTSUIQRMHBHSNO-JVCHBHOBSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: In vitro inhibition of acid induced swelling in rat platelets by 50% as a measure of NHE-1 inhibition
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 368.29, ALogP 3.47, HBA 4, HBD 2, PSA 89.65, QED 0.48
Compound (SMILES): Br.NC1Nc2ccccc2CN1c1ccccc1
InChIKey: ICEYGNUJRZOAIU-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: In vitro inhibition of [14C]- guanidinium influx in Chinese hamster ovary (CHO) cells expressing rat brain sodium channel type IIA (CNaIIA-1)
Measurement: IC50 = 9950 nM (pChEMBL 5)
Descriptors: MW 225.3, ALogP 2.36, HBA 3, HBD 2, PSA 41.29, QED 0.78
Compound (SMILES): Cc1ccnc2c1/C(=N/N=C(N)N)CC(c1cccs1)C2.Cl.Cl
InChIKey: BIEZBNHFPPHKEB-SWFGUFHISA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: In vitro inhibition of acid induced swelling in rat platelets by 50% as a measure of NHE-1 inhibition
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 299.4, ALogP 2.16, HBA 4, HBD 2, PSA 89.65, QED 0.51
Compound (SMILES): Cc1ccnc2c1/C(=N/N=C(N)N)CC(c1cc(F)ccc1F)C2.Cl.Cl
InChIKey: HWNLXDDDAPVREL-RKIARVFCSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: In vitro inhibition of acid induced swelling in rat platelets by 50% as a measure of NHE-1 inhibition
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 329.35, ALogP 2.38, HBA 3, HBD 2, PSA 89.65, QED 0.5
Compound (SMILES): Cc1ccnc2c1/C(=N/N=C(N)N)CC(c1cccc(Cl)c1)C2.Cl.Cl
InChIKey: MAUOBGCJCPUQQL-IFGMWRHRSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: In vitro inhibition of acid induced swelling in rat platelets by 50% as a measure of NHE-1 inhibition
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 327.82, ALogP 2.75, HBA 3, HBD 2, PSA 89.65, QED 0.5
Compound (SMILES): Cl.N=C(N)N(Cc1ccccc1)c1ccccc1
InChIKey: GFQILUAFALJKKE-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: In vitro inhibition of [14C]- guanidinium influx in Chinese hamster ovary (CHO) cells expressing rat brain sodium channel type IIA (CNaIIA-1)
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 225.3, ALogP 2.59, HBA 1, HBD 2, PSA 53.11, QED 0.62
Compound (SMILES): Cc1ccnc2c1/C(=N/N=C(N)N)CC(c1ccccc1)C2.Cl.Cl
InChIKey: NNLUCFGZSPYXFP-SMHPQPFFSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: In vitro inhibition of acid induced swelling in rat platelets by 50% as a measure of NHE-1 inhibition
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 293.37, ALogP 2.1, HBA 3, HBD 2, PSA 89.65, QED 0.5
Compound (SMILES): Cl.N=C(N)N/N=C1\CC(c2ccccc2)Oc2ccccc21
InChIKey: BZDMJGWPYOHPSR-XTWSRORZSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: In vitro inhibition of acid induced swelling in rat platelets by 50% as a measure of NHE-1 inhibition
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 280.33, ALogP 2.4, HBA 3, HBD 3, PSA 83.49, QED 0.45
Compound (SMILES): COc1ccccc1C1C/C(=N\N=C(N)N)c2c(C)ccnc2C1.Cl.Cl
InChIKey: IQCZCCXEHQQWKA-IFGMWRHRSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: In vitro inhibition of acid induced swelling in rat platelets by 50% as a measure of NHE-1 inhibition
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 323.4, ALogP 2.11, HBA 4, HBD 2, PSA 98.88, QED 0.51
Compound (SMILES): Br.CCC(C)c1ccc(N2C(N)=NCC2c2ccc(C(C)C)cc2)cc1
InChIKey: FWACONMGQDMPGA-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: In vitro inhibition of [14C]- guanidinium influx in Chinese hamster ovary (CHO) cells expressing rat brain sodium channel type IIA (CNaIIA-1)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 335.5, ALogP 5.2, HBA 3, HBD 1, PSA 41.62, QED 0.82
Compound (SMILES): Br.N=C1N(c2ccccc2)CCCN1c1ccccc1
InChIKey: PFUNYBLOYGHNCJ-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: In vitro inhibition of [14C]- guanidinium influx in Chinese hamster ovary (CHO) cells expressing rat brain sodium channel type IIA (CNaIIA-1)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 251.33, ALogP 3.34, HBA 1, HBD 1, PSA 30.33, QED 0.89
Compound (SMILES): Br.N/C1=N/c2ccc(cc2)OCCCCCOc2ccc(cc2)N1
InChIKey: BXDYGHLJGBTMEI-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: In vitro inhibition of [14C]- guanidinium influx in Chinese hamster ovary (CHO) cells expressing rat brain sodium channel type IIA (CNaIIA-1)
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 311.39, ALogP 3.69, HBA 5, HBD 2, PSA 68.87, QED 0.78
Compound (SMILES): Cc1ccnc2c1/C(=N/N=C(N)N)CC(c1ccc(Cl)cc1)C2.Cl.Cl
InChIKey: QSXSTFKSQSBFLN-IFGMWRHRSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: In vitro inhibition of acid induced swelling in rat platelets by 50% as a measure of NHE-1 inhibition
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 327.82, ALogP 2.75, HBA 3, HBD 2, PSA 89.65, QED 0.5
Compound (SMILES): Cl.N=C(N)N1c2ccccc2CCC1c1ccccc1
InChIKey: LDVCGIKEIGIGBC-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: In vitro inhibition of [14C]- guanidinium influx in Chinese hamster ovary (CHO) cells expressing rat brain sodium channel type IIA (CNaIIA-1)
Measurement: IC50 = 17550 nM (pChEMBL 4.760000228881836)
Descriptors: MW 251.33, ALogP 3.07, HBA 1, HBD 2, PSA 53.11, QED 0.6
Compound (SMILES): Cc1cccc2oc(-c3ccccc3Cl)c/c(=N\N=C(N)N)c12.Cl.Cl
InChIKey: MLTMIRUTNZEXDX-ORKRDPRMSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: In vitro inhibition of acid induced swelling in rat platelets by 50% as a measure of NHE-1 inhibition
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 326.79, ALogP 3.15, HBA 3, HBD 2, PSA 89.9, QED 0.43
Compound (SMILES): Cc1ccnc2c1/C(=N/N=C(N)N)CC(c1cc(Cl)sc1Cl)C2.Cl.Cl
InChIKey: MGBKGSUFZLVMFF-JVCHBHOBSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: In vitro inhibition of acid induced swelling in rat platelets by 50% as a measure of NHE-1 inhibition
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 368.29, ALogP 3.47, HBA 4, HBD 2, PSA 89.65, QED 0.48
Compound (SMILES): C(=C/c1ccccc1)\CN1CCC(c2ccc(Oc3ccccc3)cc2)CC1.Cl
InChIKey: AIMZYYBUQBXING-HCUGZAAXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]raclopride binding to Dopamine receptor D2 of rat striatum membranes
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 369.51, ALogP 6.37, HBA 2, HBD 0, PSA 12.47, QED 0.5
Compound (SMILES): Cc1cc(O)cc(C)c1[C@H](C)[C@@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O.Cl
InChIKey: SWMKMUPNXHWXRB-MYTDUKNMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: The compound was evaluated for the binding affinity towards delta-opioid receptor by displacement of [3H]p-CI-DPDPE radioligand from mouse vas deferens
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.46, ALogP 2.48, HBA 4, HBD 3, PSA 103.86, QED 0.75
Compound (SMILES): Cc1ccnc2c1/C(=N/N=C(N)N)CC(c1ccc(Cl)cc1Cl)C2.Cl.Cl
InChIKey: LVNZAXQDMYDNLJ-RKIARVFCSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: In vitro inhibition of acid induced swelling in rat platelets by 50% as a measure of NHE-1 inhibition
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 362.26, ALogP 3.4, HBA 3, HBD 2, PSA 89.65, QED 0.49
Compound (SMILES): Cc1ccc(F)cc1C1C/C(=N\N=C(N)N)c2c(C)ccnc2C1.Cl.Cl
InChIKey: PBXTYNCYKXYQSE-CGSMVWNQSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: In vitro inhibition of acid induced swelling in rat platelets by 50% as a measure of NHE-1 inhibition
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 325.39, ALogP 2.55, HBA 3, HBD 2, PSA 89.65, QED 0.5
Compound (SMILES): Cc1ccnc2c1/C(=N/N=C(N)N)CC(c1ccccc1Br)C2.Cl.Cl
InChIKey: BDZIKFQNXHGMFM-IFGMWRHRSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: In vitro inhibition of acid induced swelling in rat platelets by 50% as a measure of NHE-1 inhibition
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 372.27, ALogP 2.86, HBA 3, HBD 2, PSA 89.65, QED 0.48
Compound (SMILES): Cl.Cl.N=C(N)N/N=C1\CC(c2ccccc2)Cc2ncccc21
InChIKey: NJVVSABBCUYVKZ-ZAWKPCBGSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: In vitro inhibition of acid induced swelling in rat platelets by 50% as a measure of NHE-1 inhibition
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 279.35, ALogP 2, HBA 3, HBD 3, PSA 87.15, QED 0.45