lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NOC)nc(I)nc32)[C@H](O)[C@@H]1O
InChIKey: CFLPMOKMCILRSV-QMWPFBOUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 450.19, ALogP -1.23, HBA 10, HBD 4, PSA 143.65, QED 0.26
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NOC)nc(C#Cc4ccccn4)nc32)[C@H](O)[C@@H]1O
InChIKey: MYYKMRQUGDDSHS-QCUYGVNKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 425.41, ALogP -1.04, HBA 11, HBD 4, PSA 156.54, QED 0.3
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NOC)nc(C#Cc4ccc(C(C)=O)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: PBMGVMMGAHJOMZ-QPXQOZNCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 480.48, ALogP 0.16, HBA 11, HBD 4, PSA 160.72, QED 0.22
Compound (SMILES): C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)c2cnc(-c3ccc(Cl)s3)s2)C1=O
InChIKey: FXULWDDCWDGINP-RYUDHWBXSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa by fluorescence assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 505.04, ALogP 1.65, HBA 8, HBD 1, PSA 108.91, QED 0.64
Compound (SMILES): O=C1c2c(cc(CO)cc2C(F)(F)F)[C@@H]2CNCCN12
InChIKey: CPVKQOCEHYKJTR-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C expressed in HEK293E cells
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 286.25, ALogP 1.3, HBA 3, HBD 2, PSA 52.57, QED 0.82
Compound (SMILES): COc1cc2c(c(C(F)(F)F)c1)C(=O)N1CCNC[C@@H]21
InChIKey: JCBSTVSERURFTA-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C expressed in HEK293E cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 286.25, ALogP 1.81, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): CCOc1cc2c(c(C(F)(F)F)c1)C(=O)N1CCNC[C@@H]21
InChIKey: TZKSZKXRXZYQGH-NSHDSACASA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Activity at human 5HT2A expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.28, ALogP 2.2, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)c2ccc(-c3ccc(Cl)s3)s2)C1=O
InChIKey: NAHOZYBRUMVDSR-STQMWFEESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa by fluorescence assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 504.06, ALogP 2.26, HBA 7, HBD 1, PSA 96.02, QED 0.65
Compound (SMILES): Cc1cc(N2CCC[C@H]2C(=O)NCCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIKey: LBCGUKCXRVUULK-KRWDZBQOSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 420.47, ALogP 2.03, HBA 8, HBD 1, PSA 94.4, QED 0.65
Compound (SMILES): CCc1cc(N2CCC[C@@H]2C(=O)NCCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIKey: BXVNHBCLUUHXBC-GOSISDBHSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 434.5, ALogP 2.28, HBA 8, HBD 1, PSA 94.4, QED 0.61
Compound (SMILES): O=C(CC1CCCCCN1c1ccnc(-n2ccnc2)n1)NCc1ccc2c(c1)OCO2
InChIKey: AVNPCOQLNCMCEC-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 434.5, ALogP 2.85, HBA 8, HBD 1, PSA 94.4, QED 0.64
Compound (SMILES): O=C(CC1CCCCN1c1nccc(-n2ccnc2)n1)NCc1ccc2c(c1)OCO2
InChIKey: BVJMSWZNRPVGLJ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 420.47, ALogP 2.46, HBA 8, HBD 1, PSA 94.4, QED 0.65
Compound (SMILES): COc1ccc(CCNC(=O)CC2CCCCN2c2ccnc(-n3ccnc3)n2)cc1
InChIKey: KRNSTVMZJJNREA-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 420.52, ALogP 2.78, HBA 7, HBD 1, PSA 85.17, QED 0.6
Compound (SMILES): O=C(CC1CCCCN1c1cc(Cl)nc(-n2ccnc2)n1)NCc1ccc2c(c1)OCO2
InChIKey: BEVVGWOCTQZNGA-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 454.92, ALogP 3.11, HBA 8, HBD 1, PSA 94.4, QED 0.57
Compound (SMILES): O=C(CC1CCCCN1c1cc(-n2ccnc2)ncn1)NCc1ccc2c(c1)OCO2
InChIKey: XLIZPIPYSZBNFC-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 420.47, ALogP 2.46, HBA 8, HBD 1, PSA 94.4, QED 0.65
Compound (SMILES): N#Cc1cc2nc(O)c(O)nc2cc1[N+](=O)[O-]
InChIKey: RPXVIAFEQBNEAX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 232.16, ALogP 0.82, HBA 7, HBD 2, PSA 133.17, QED 0.55
Compound (SMILES): NS(=O)(=O)c1cccc2c1c([N+](=O)[O-])cc1nc(O)c(O)nc12
InChIKey: UQNAFPHGVPVTAL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Compound was tested for binding affinity against glycine site of NMDA receptor using [3H]glycine as a radioligand.
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 336.29, ALogP 0.75, HBA 8, HBD 3, PSA 169.54, QED 0.35
Compound (SMILES): O=C(CC1CCCCN1c1cccc(-n2ccnc2)c1)NCc1ccc2c(c1)OCO2
InChIKey: YJJUDDTUAPFIMD-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 418.5, ALogP 3.67, HBA 6, HBD 1, PSA 68.62, QED 0.66
Compound (SMILES): COc1ccc(CNC(=O)CC2CCCCN2c2ccnc(-n3ccnc3)n2)cc1
InChIKey: RWQHNEZMEIPWJF-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 406.49, ALogP 2.74, HBA 7, HBD 1, PSA 85.17, QED 0.65
Compound (SMILES): O=C(CC1CCCCN1c1cc(-c2ccccc2)nc(-n2ccnc2)n1)NCc1ccc2c(c1)OCO2
InChIKey: GBJQTVOLZGSIES-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 496.57, ALogP 4.12, HBA 8, HBD 1, PSA 94.4, QED 0.41
Compound (SMILES): Cc1cc(N2CCCCC2CC(=O)NCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIKey: SAKNCIOIYNBASO-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 434.5, ALogP 2.76, HBA 8, HBD 1, PSA 94.4, QED 0.64
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: BAYUFTCZBUGKHJ-KTHKGSMISA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity against human CGRP1 expressed in HEK293 cells assessed as inhibition of human alpha-CGRP-promoted cAMP production
Measurement: IC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 1195.39
Compound (SMILES): COc1cccc(CNC(=O)CC2CCCCN2c2ccnc(-n3ccnc3)n2)c1
InChIKey: JWXNMIUXCQSJPN-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 406.49, ALogP 2.74, HBA 7, HBD 1, PSA 85.17, QED 0.65
Compound (SMILES): COc1ccccc1CNC(=O)CC1CCCCN1c1ccnc(-n2ccnc2)n1
InChIKey: MQLMLAGRRODONI-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 406.49, ALogP 2.74, HBA 7, HBD 1, PSA 85.17, QED 0.65
Compound (SMILES): O=C(CC1CCCCN1c1cc(C(F)(F)F)nc(-n2ccnc2)n1)NCc1ccc2c(c1)OCO2
InChIKey: JDDBNIXQWYFIPL-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 488.47, ALogP 3.48, HBA 8, HBD 1, PSA 94.4, QED 0.57
Compound (SMILES): Cc1cn(C[C@H](N)C(=O)O)c(=O)n(Cc2ccccc2C(=O)O)c1=O
InChIKey: INFYMHSPYPIMBU-LBPRGKRZSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Activity at native GLUK5 kainate receptor assessed as antagonism of kainite-induced depolarization of neonatal anaesthetised rat dorsal root fibres
Measurement: Kd = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 347.33, ALogP -0.52, HBA 7, HBD 3, PSA 144.62, QED 0.64
Compound (SMILES): COc1ccc(CNC(=O)CC2CCCCN2c2ccnc(-n3ccnc3)n2)cc1OC
InChIKey: XBKKUUPXEKAGJX-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 436.52, ALogP 2.74, HBA 8, HBD 1, PSA 94.4, QED 0.58
Compound (SMILES): COc1cc(CNC(=O)CC2CCCCN2c2ccnc(-n3ccnc3)n2)cc(OC)c1OC
InChIKey: YTLXJPCJBOJBRP-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 466.54, ALogP 2.75, HBA 9, HBD 1, PSA 103.63, QED 0.51
Compound (SMILES): O=C(CC1CCCCN1c1cc(-n2ccnc2)nc(-n2ccnc2)n1)NCc1ccc2c(c1)OCO2
InChIKey: KDPIGDVECQEMIR-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 486.54, ALogP 2.64, HBA 10, HBD 1, PSA 112.22, QED 0.42
Compound (SMILES): Cc1cc(N2CCNC(CC(=O)NCc3ccc4c(c3)OCO4)C2)nc(-n2ccnc2)n1
InChIKey: NQPBHEDOJDMNSV-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 435.49, ALogP 1.18, HBA 9, HBD 2, PSA 106.43, QED 0.59
Compound (SMILES): N[C@@H](Cn1cc(F)c(=O)n(Cc2ccccc2C(=O)O)c1=O)C(=O)O
InChIKey: IGJMSGMPZLVKKS-NSHDSACASA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Activity at native GLUK5 kainate receptor assessed as antagonism of kainite-induced depolarization of neonatal anaesthetised rat dorsal root fibres
Measurement: Kd = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 351.29, ALogP -0.69, HBA 7, HBD 3, PSA 144.62, QED 0.62
Compound (SMILES): N[C@@H](Cn1cc(Br)c(=O)n(Cc2ccccc2C(=O)O)c1=O)C(=O)O
InChIKey: BYXXPKMVBHZYCC-NSHDSACASA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Activity at native GLUK5 kainate receptor assessed as antagonism of kainite-induced depolarization of neonatal anaesthetised rat dorsal root fibres
Measurement: Kd = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 412.2, ALogP -0.07, HBA 7, HBD 3, PSA 144.62, QED 0.6
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1)[C@@H](C)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: DEFKZRVDAFGGJP-LFCJLEJMSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity against human CGRP1 expressed in HEK293 cells assessed as inhibition of human alpha-CGRP-promoted cAMP production
Measurement: IC50 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 949.08, ALogP -2.74, HBA 12, HBD 11, PSA 336.66, QED 0.05
Compound (SMILES): O=C(CC1CCCCN1c1ccnc(-n2ccnc2)n1)NCc1ccccc1
InChIKey: YDZKZOIFEBHVTR-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 376.46, ALogP 2.73, HBA 6, HBD 1, PSA 75.94, QED 0.72
Compound (SMILES): O=C(CC1CCCCN1c1ccnc(-n2ccnc2)n1)NCc1ccc(Cl)cc1
InChIKey: QSGAUBIKGYULKQ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 410.91, ALogP 3.38, HBA 6, HBD 1, PSA 75.94, QED 0.67
Compound (SMILES): Cc1cc(N2CCN(C)C(CC(=O)NCc3ccc4c(c3)OCO4)C2)nc(-n2ccnc2)n1
InChIKey: LIAQATNNEGXRGJ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 449.52, ALogP 1.53, HBA 9, HBD 1, PSA 97.64, QED 0.61
Compound (SMILES): Cc1cc(N2CCN(Cc3ccccc3)C(CC(=O)NCc3ccc4c(c3)OCO4)C2)nc(-n2ccnc2)n1
InChIKey: DVUZLCFDNOGYKM-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 525.61, ALogP 3.1, HBA 9, HBD 1, PSA 97.64, QED 0.37
Compound (SMILES): Cc1cn(C[C@H](N)C(=O)O)c(=O)n(Cc2ccsc2C(=O)O)c1=O
InChIKey: ZTAZUCRXCRXNSU-VIFPVBQESA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Antagonist activity at human recombinant GLUK6 expressed in HEK293 cells assessed as inhibition of glutamate-stimulated calcium influx by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.36, ALogP -0.46, HBA 8, HBD 3, PSA 144.62, QED 0.64
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1)[C@@H](C)O)C(=O)NCC(=O)N1CCCN1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: OUHNKVXUUACOBK-UEBUATRSSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity against human CGRP1 expressed in HEK293 cells assessed as inhibition of human alpha-CGRP-promoted cAMP production
Measurement: IC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 950.06, ALogP -2.69, HBA 12, HBD 11, PSA 339.9, QED 0.05
Compound (SMILES): N[C@@H](Cn1cc(Br)c(=O)n(Cc2ccsc2C(=O)O)c1=O)C(=O)O
InChIKey: KKTBJRLDYITGOV-QMMMGPOBSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Activity at native GLUK5 kainate receptor assessed as antagonism of kainite-induced depolarization of neonatal anaesthetised rat dorsal root fibres
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 418.23, ALogP -0.01, HBA 8, HBD 3, PSA 144.62, QED 0.6
Compound (SMILES): O=C(CC1CCCCN1c1ccnc(-n2ccnc2)n1)NCc1ccc(F)cc1
InChIKey: PFQCCCKWAOJRHG-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 394.45, ALogP 2.87, HBA 6, HBD 1, PSA 75.94, QED 0.7
Compound (SMILES): O=C(CC1CCCCN1c1ccnc(-n2ccnc2)n1)NCc1ccc(OC(F)(F)F)cc1
InChIKey: MPMCKFDENKJOQC-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 460.46, ALogP 3.63, HBA 7, HBD 1, PSA 85.17, QED 0.58
Compound (SMILES): Cc1cc(N2CCN(S(C)(=O)=O)C(CC(=O)NCc3ccc4c(c3)OCO4)C2)nc(-n2ccnc2)n1
InChIKey: DKDAINNDAVRQIB-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 513.58, ALogP 0.86, HBA 10, HBD 1, PSA 131.78, QED 0.49
Compound (SMILES): N[C@@H](Cn1cc(C(F)(F)F)c(=O)n(Cc2ccsc2C(=O)O)c1=O)C(=O)O
InChIKey: HKSQGDWOBVXCCP-QMMMGPOBSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Activity at native GLUK5 kainate receptor assessed as antagonism of kainite-induced depolarization of neonatal anaesthetised rat dorsal root fibres
Measurement: Kd = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 407.33, ALogP 0.25, HBA 8, HBD 3, PSA 144.62, QED 0.62
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)N(N)Cc1ccccc1)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: CXXKKQKRIBSWTK-HXAGHWRPSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity against human CGRP1 expressed in HEK293 cells assessed as inhibition of human alpha-CGRP-promoted cAMP production
Measurement: IC50 = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 1196.37
Compound (SMILES): CC(C)[C@H](NC(=O)N(CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JBGRUIIGRGCHPX-HXAGHWRPSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity against human CGRP1 expressed in HEK293 cells assessed as inhibition of human alpha-CGRP-promoted cAMP production
Measurement: IC50 = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 1196.37
Compound (SMILES): Cc1cn(C[C@H](N)C(=O)O)c(=O)n(Cc2cc(-c3ccccc3)sc2C(=O)O)c1=O
InChIKey: LCZDCKMQSBGXAH-AWEZNQCLSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Antagonist activity at human recombinant GLUK6 expressed in HEK293 cells assessed as inhibition of glutamate-stimulated calcium influx by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.45, ALogP 1.21, HBA 8, HBD 3, PSA 144.62, QED 0.51
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](N)Cc1ccccc1)C(C)C)[C@@H](C)O)C(=O)NNC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RESSVZGHISAXEK-WLIVEYNKSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity against human CGRP1 expressed in HEK293 cells assessed as inhibition of human alpha-CGRP-promoted cAMP production
Measurement: IC50 = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 1196.37
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](N)Cc1ccccc1)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)NN(Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: BCAMEEMAKCVCER-SCVVAMOKSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity against human CGRP1 expressed in HEK293 cells assessed as inhibition of human alpha-CGRP-promoted cAMP production
Measurement: IC50 = 5754.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 1196.37
Compound (SMILES): Cc1ccc(CNC(=O)CC2CCCCN2c2ccnc(-n3ccnc3)n2)cc1
InChIKey: RBGAQAAKQMYHIU-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 390.49, ALogP 3.04, HBA 6, HBD 1, PSA 75.94, QED 0.7
Compound (SMILES): Nc1ccc(CNC(=O)CC2CCCCN2c2ccnc(-n3ccnc3)n2)cc1
InChIKey: VARXOJXJKFRUFG-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 391.48, ALogP 2.31, HBA 7, HBD 2, PSA 101.96, QED 0.63
Compound (SMILES): CC(=O)N1CCN(c2cc(C)nc(-n3ccnc3)n2)CC1CC(=O)NCc1ccc2c(c1)OCO2
InChIKey: PRXHAUDSZIOYDL-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 477.53, ALogP 1.44, HBA 9, HBD 1, PSA 114.71, QED 0.57
Compound (SMILES): Cc1cc(N2CCN(C(=O)C(C)C)C(CC(=O)NCc3ccc4c(c3)OCO4)C2)nc(-n2ccnc2)n1
InChIKey: BNKGEZQUYVVMBA-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 505.58, ALogP 2.08, HBA 9, HBD 1, PSA 114.71, QED 0.52
Compound (SMILES): Cc1cn(C[C@H](N)C(=O)O)c(=O)n(Cc2c(C(=O)O)sc(Br)c2Br)c1=O
InChIKey: VDFYFXPYXBDMBE-ZETCQYMHSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Activity at native GLUK5 kainate receptor assessed as antagonism of kainite-induced depolarization of neonatal anaesthetised rat dorsal root fibres
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 511.15, ALogP 1.06, HBA 8, HBD 3, PSA 144.62, QED 0.53
Compound (SMILES): Cc1cn(C[C@H](N)C(=O)O)c(=O)n(Cc2ccoc2C(=O)O)c1=O
InChIKey: FVOROBNPSXTTAH-VIFPVBQESA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Activity at native GLUK5 kainate receptor assessed as antagonism of kainite-induced depolarization of neonatal anaesthetised rat dorsal root fibres
Measurement: Kd = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 337.29, ALogP -0.93, HBA 8, HBD 3, PSA 157.76, QED 0.61
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)[C@@H](C)O)C(=O)N[C@H]1CC[C@H]2CC[C@@H](C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc3ccccc3)C(N)=O)N2C1=O
InChIKey: JYTMMISVIDJSCE-ABZXIMRPSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity against human CGRP1 expressed in HEK293 cells assessed as inhibition of human alpha-CGRP-promoted cAMP production
Measurement: IC50 = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 1221.42
Compound (SMILES): CS(=O)(=O)Nc1ccc(CNC(=O)CC2CCCCN2c2ccnc(-n3ccnc3)n2)cc1
InChIKey: NZZAHSPYURBWLO-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 469.57, ALogP 2.1, HBA 8, HBD 2, PSA 122.11, QED 0.52
Compound (SMILES): CN(C)c1ccc(CNC(=O)CC2CCCCN2c2ccnc(-n3ccnc3)n2)cc1
InChIKey: MCCURRRMYPISPD-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 419.53, ALogP 2.79, HBA 7, HBD 1, PSA 79.18, QED 0.63
Compound (SMILES): COC(=O)N1CCN(c2cc(C)nc(-n3ccnc3)n2)CC1CC(=O)NCc1ccc2c(c1)OCO2
InChIKey: BHPZTAGGZNBTOV-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 493.52, ALogP 1.66, HBA 10, HBD 1, PSA 123.94, QED 0.55
Compound (SMILES): O=C(CC1CCCCN1c1ccnc(-n2ccnc2)n1)NCc1ccc(C(F)(F)F)cc1
InChIKey: GMACZBIWIXUAPQ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 444.46, ALogP 3.75, HBA 6, HBD 1, PSA 75.94, QED 0.63
Compound (SMILES): N#Cc1ccc(CNC(=O)CC2CCCCN2c2ccnc(-n3ccnc3)n2)cc1
InChIKey: GKTHGYSAAFKCCY-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 401.47, ALogP 2.6, HBA 7, HBD 1, PSA 99.73, QED 0.68
Compound (SMILES): COC(=O)N1CCN(c2ccnc(-n3ccnc3)n2)[C@@H](CC(=O)NCc2ccc3c(c2)OCO3)C1
InChIKey: NVYMEDQKBQMAKF-KRWDZBQOSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 479.5, ALogP 1.35, HBA 10, HBD 1, PSA 123.94, QED 0.56
Compound (SMILES): COC(=O)N1CCN(c2ccnc(-n3ccnc3)n2)[C@H](CC(=O)NCc2ccc3c(c2)OCO3)C1
InChIKey: NVYMEDQKBQMAKF-QGZVFWFLSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 479.5, ALogP 1.35, HBA 10, HBD 1, PSA 123.94, QED 0.56
Compound (SMILES): O=C(CC1CCCCN1c1ccnc(-n2ccnc2)n1)NCc1ccc([N+](=O)[O-])cc1
InChIKey: ZZZBJPZLGWDOGF-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 421.46, ALogP 2.64, HBA 8, HBD 1, PSA 119.08, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CC2CCCCN2c2ccnc(-n3ccnc3)n2)cc1
InChIKey: CUDRHVGHBDLDQI-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.54, ALogP 1.38, HBA 8, HBD 2, PSA 136.1, QED 0.55
Compound (SMILES): Cc1cc(N2CCN(C(=O)C(C)C)[C@H](CC(=O)NCc3ccc4c(c3)OCO4)C2)nc(-n2ccnc2)n1
InChIKey: BNKGEZQUYVVMBA-HXUWFJFHSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 505.58, ALogP 2.08, HBA 9, HBD 1, PSA 114.71, QED 0.52
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)CC2CCCCN2c2ccnc(-n3ccnc3)n2)cc1
InChIKey: HAUORGHEYRCDAG-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 454.56, ALogP 2.13, HBA 8, HBD 1, PSA 110.08, QED 0.58
Compound (SMILES): O=C(CC1CCCCN1c1ccnc(-n2ccnc2)n1)NCc1ccco1
InChIKey: IZHMORDLBSKBHC-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 366.43, ALogP 2.32, HBA 7, HBD 1, PSA 89.08, QED 0.72
Compound (SMILES): Cc1cc(N2CCN(C(=O)C(C)C)[C@@H](CC(=O)NCc3ccc4c(c3)OCO4)C2)nc(-n2ccnc2)n1
InChIKey: BNKGEZQUYVVMBA-FQEVSTJZSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 505.58, ALogP 2.08, HBA 9, HBD 1, PSA 114.71, QED 0.52
Compound (SMILES): O=C(CC1CCCCN1c1ccnc(-n2ccnc2)n1)NCc1ccccn1
InChIKey: NOQHBAPFLBFZJH-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 377.45, ALogP 2.12, HBA 7, HBD 1, PSA 88.83, QED 0.71
Compound (SMILES): CN(Cc1ccccc1)C(=O)CC1CCCCN1c1ccnc(-n2ccnc2)n1
InChIKey: KVYHMAVXYYJCLV-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 = 885 nM (pChEMBL 6.050000190734863)
Descriptors: MW 390.49, ALogP 3.07, HBA 6, HBD 0, PSA 67.15, QED 0.65
Compound (SMILES): O=C(C[C@H]1CCCN1c1ccnc(-n2ccnc2)n1)NCc1ccc2c(c1)OCO2
InChIKey: ZOBAVNWRXCJDMM-MRXNPFEDSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 406.45, ALogP 2.07, HBA 8, HBD 1, PSA 94.4, QED 0.67
Compound (SMILES): O=C(CC1CCCCN1c1ccnc(-n2ccnc2)n1)NC(c1ccccc1)c1ccccc1
InChIKey: DXHWXZWNGYBULD-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 = 1805 nM (pChEMBL 5.739999771118164)
Descriptors: MW 452.56, ALogP 4.32, HBA 6, HBD 1, PSA 75.94, QED 0.45
Compound (SMILES): CNC(=O)CC1CCCCN1c1ccnc(-n2ccnc2)n1
InChIKey: GRAWOJQOGVVJGB-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 300.37, ALogP 1.16, HBA 6, HBD 1, PSA 75.94, QED 0.92
Compound (SMILES): Cc1cc(N2CCC[C@@H]2CC(=O)NCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIKey: KGCBJOGQMCNHQZ-QGZVFWFLSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 420.47, ALogP 2.37, HBA 8, HBD 1, PSA 94.4, QED 0.65
Compound (SMILES): CCc1cc(N2CCC[C@@H]2CC(=O)NCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIKey: QZMBUROFNSSUCP-GOSISDBHSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 434.5, ALogP 2.63, HBA 8, HBD 1, PSA 94.4, QED 0.61
Compound (SMILES): O=C(CC1CN(c2cccc(F)n2)CCN1c1ccnc(-n2ccnc2)n1)NCc1ccc2c(c1)OCO2
InChIKey: ZYJJCOLCHBJORK-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 516.54, ALogP 2.33, HBA 10, HBD 1, PSA 110.53, QED 0.37
Compound (SMILES): O=C(CC1CCCCN1c1ccnc(-n2ccnc2)n1)Nc1nc2ccccc2[nH]1
InChIKey: KKOHDWOUQQFWIP-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 402.46, ALogP 2.93, HBA 7, HBD 2, PSA 104.62, QED 0.53
Compound (SMILES): O=C(CC1CCCCN1c1ccnc(-n2ccnc2)n1)Nc1ccc2c(c1)OCO2
InChIKey: DPFRUMDLJFHHLK-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 406.45, ALogP 2.78, HBA 8, HBD 1, PSA 94.4, QED 0.7
Compound (SMILES): O=C(NCCc1ccc2c(c1)OCO2)[C@H]1CCCN1c1ccnc(-n2ccnc2)n1
InChIKey: NVOJJTOWUAGHLE-MRXNPFEDSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 406.45, ALogP 1.72, HBA 8, HBD 1, PSA 94.4, QED 0.67
Compound (SMILES): CCOC(=O)CN1CCN(c2ccnc(-n3ccnc3)n2)C(CC(=O)NCc2ccc3c(c2)OCO3)C1
InChIKey: HDVFZTUOHYYUBQ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 507.55, ALogP 1.15, HBA 11, HBD 1, PSA 123.94, QED 0.42
Compound (SMILES): C/N=C/N1CCN(c2ccnc(-n3ccnc3)n2)C(CC(=O)NCc2ccc3c(c2)OCO3)C1
InChIKey: HDWZRGPJHTWCSK-ZVHZXABRSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 462.51, ALogP 1.25, HBA 9, HBD 1, PSA 110, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)CC2CCCCN2c2ccnc(-n3ccnc3)n2)cc1OC
InChIKey: AYNOIPXHVJCQGG-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 422.49, ALogP 3.07, HBA 8, HBD 1, PSA 94.4, QED 0.63
Compound (SMILES): COc1ccc(CCNC(=O)CC2CCCCN2c2ccnc(-n3ccnc3)n2)cc1OC
InChIKey: PQRVHILYLCVPLT-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 450.54, ALogP 2.79, HBA 8, HBD 1, PSA 94.4, QED 0.54
Compound (SMILES): Cc1cc(N2CCC[C@@H]2C(=O)NCCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIKey: LBCGUKCXRVUULK-QGZVFWFLSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 420.47, ALogP 2.03, HBA 8, HBD 1, PSA 94.4, QED 0.65
Compound (SMILES): O=C(CC1CCCCN1c1ccnc(-n2ccnc2)n1)NCc1ccc2c(c1)OCO2
InChIKey: YCVKPMKXQJEDIS-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 420.47, ALogP 2.46, HBA 8, HBD 1, PSA 94.4, QED 0.65
Compound (SMILES): O=C(CC1COCCN1c1ccnc(-n2ccnc2)n1)NCc1ccc2c(c1)OCO2
InChIKey: MQSBSZNNVXQJSJ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 422.45, ALogP 1.3, HBA 9, HBD 1, PSA 103.63, QED 0.63
Compound (SMILES): CC1(c2cccnc2)OC(C(=O)O)=CC1=O
InChIKey: USBLGWSXFJWTQZ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Activity at GPR109a in CHO cells assessed as inhibition of forskolin-induced cAMP generation
Measurement: EC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 219.2, ALogP 0.86, HBA 4, HBD 1, PSA 76.49, QED 0.8
Compound (SMILES): CC1(c2ccco2)OC(C(=O)O)=CC1=O
InChIKey: HWWTURDCJBNZDY-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Activity at GPR109a in CHO cells assessed as inhibition of forskolin-induced cAMP generation
Measurement: EC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 208.17, ALogP 1.06, HBA 4, HBD 1, PSA 76.74, QED 0.79
Compound (SMILES): CC1(c2cc(Cl)ccc2Cl)OC(C(=O)O)=CC1=O
InChIKey: NLWVUJBQWNYFGM-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Activity at GPR109a in CHO cells assessed as inhibition of forskolin-induced cAMP generation
Measurement: EC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 287.1, ALogP 2.78, HBA 3, HBD 1, PSA 63.6, QED 0.91
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(OCc3cccnc3)c(Cl)cc1NC(=O)N2
InChIKey: CTXDRLDRBGDZCA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant Chk1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 480.91, ALogP 4.56, HBA 8, HBD 2, PSA 131.28, QED 0.56
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(OCc3ccccn3)c(Cl)cc1NC(=O)N2
InChIKey: HATHGVCRFIMWGC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant Chk1
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 480.91, ALogP 4.56, HBA 8, HBD 2, PSA 131.28, QED 0.56
Compound (SMILES): CC1(c2ccc(F)cc2F)OC(C(=O)O)=CC1=O
InChIKey: AZQHSNYXCFYODD-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Activity at GPR109a in CHO cells assessed as inhibition of forskolin-induced cAMP generation
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 254.19, ALogP 1.75, HBA 3, HBD 1, PSA 63.6, QED 0.87
Compound (SMILES): CC1(c2ccc(F)c(F)c2)OC(C(=O)O)=CC1=O
InChIKey: NFCWTNPYAANPJO-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Activity at GPR109a in CHO cells assessed as inhibition of forskolin-induced cAMP generation
Measurement: EC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 254.19, ALogP 1.75, HBA 3, HBD 1, PSA 63.6, QED 0.87
Compound (SMILES): CC1(c2c(F)cccc2F)OC(C(=O)O)=CC1=O
InChIKey: NINDTCSJSZFQTN-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Activity at GPR109a in CHO cells assessed as inhibition of forskolin-induced cAMP generation
Measurement: EC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 254.19, ALogP 1.75, HBA 3, HBD 1, PSA 63.6, QED 0.87
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(OCCn3ccnc3)c(Cl)cc1NC(=O)N2
InChIKey: FFGJRPOOQCIZLU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant Chk1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 483.92, ALogP 3.86, HBA 9, HBD 2, PSA 136.21, QED 0.57
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(N)c(Cl)cc1NC(=O)N2
InChIKey: UCCBARCDWWSAOR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant Chk1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 388.82, ALogP 3.17, HBA 7, HBD 3, PSA 135.18, QED 0.59
Compound (SMILES): CC1(c2cc(F)cc(F)c2)OC(C(=O)O)=CC1=O
InChIKey: ALXBEPHGSHCMBN-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Activity at GPR109a in CHO cells assessed as inhibition of forskolin-induced cAMP generation
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 254.19, ALogP 1.75, HBA 3, HBD 1, PSA 63.6, QED 0.87
Compound (SMILES): CC1(c2ccccc2F)OC(C(=O)O)=CC1=O
InChIKey: VUJKPKCBMUEMHQ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Activity at GPR109a in CHO cells assessed as inhibition of forskolin-induced cAMP generation
Measurement: EC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 236.2, ALogP 1.61, HBA 3, HBD 1, PSA 63.6, QED 0.85
Compound (SMILES): CC1(c2ccc(F)cc2)OC(C(=O)O)=CC1=O
InChIKey: XZXUIFUBIDTNOU-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Activity at GPR109a in CHO cells assessed as inhibition of forskolin-induced cAMP generation
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 236.2, ALogP 1.61, HBA 3, HBD 1, PSA 63.6, QED 0.85
Compound (SMILES): CC1(c2cccc(F)c2)OC(C(=O)O)=CC1=O
InChIKey: BLOJHYLVLSDXLQ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Activity at GPR109a in CHO cells assessed as inhibition of forskolin-induced cAMP generation
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 236.2, ALogP 1.61, HBA 3, HBD 1, PSA 63.6, QED 0.85
Compound (SMILES): CNc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
InChIKey: VJEHTNIFZLTWFF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant Chk1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 402.84, ALogP 3.63, HBA 7, HBD 3, PSA 121.19, QED 0.67
Compound (SMILES): CCNc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
InChIKey: ZMMPNYFGBHEUOV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant Chk1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 416.87, ALogP 4.02, HBA 7, HBD 3, PSA 121.19, QED 0.68
Compound (SMILES): CC1(c2cccc(Cl)c2)OC(C(=O)O)=CC1=O
InChIKey: DCWNQFBOTWDFNR-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Activity at GPR109a in CHO cells assessed as inhibition of forskolin-induced cAMP generation
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 252.65, ALogP 2.12, HBA 3, HBD 1, PSA 63.6, QED 0.88
Compound (SMILES): CC1(c2cccc(Br)c2)OC(C(=O)O)=CC1=O
InChIKey: VMKNMLFSCDCNTE-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Activity at GPR109a in CHO cells assessed as inhibition of forskolin-induced cAMP generation
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 297.1, ALogP 2.23, HBA 3, HBD 1, PSA 63.6, QED 0.91
Compound (SMILES): CC1(c2cccc(I)c2)OC(C(=O)O)=CC1=O
InChIKey: QJKQNKXFEZQYQP-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Activity at GPR109a in CHO cells assessed as inhibition of forskolin-induced cAMP generation
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 344.1, ALogP 2.07, HBA 3, HBD 1, PSA 63.6, QED 0.83
Compound (SMILES): Cc1cccc(C2(C)OC(C(=O)O)=CC2=O)c1
InChIKey: UOXNSDQVISINNS-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Activity at GPR109a in CHO cells assessed as inhibition of forskolin-induced cAMP generation
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 232.24, ALogP 1.78, HBA 3, HBD 1, PSA 63.6, QED 0.84
Compound (SMILES): CCCCNc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
InChIKey: IXJVGFGPNKHQNK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant Chk1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 444.92, ALogP 4.8, HBA 7, HBD 3, PSA 121.19, QED 0.58
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(NCCO)c(Cl)cc1NC(=O)N2
InChIKey: YZOXGVGMAHYWKG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant Chk1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 432.87, ALogP 2.99, HBA 8, HBD 4, PSA 141.42, QED 0.58
Compound (SMILES): CC(C)Nc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
InChIKey: BARSDGIGYLFJFE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant Chk1
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 430.9, ALogP 4.41, HBA 7, HBD 3, PSA 121.19, QED 0.64
Compound (SMILES): CC(C)CNc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
InChIKey: XVVSOWSUELKWKU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant Chk1
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 444.92, ALogP 4.66, HBA 7, HBD 3, PSA 121.19, QED 0.63
Compound (SMILES): C[C@H]1C[C@H](O)[C@@H]2C(=O)c3c(O)cccc3O[C@]2(C)[C@H]1O
InChIKey: NFHLHXVIHBGFKO-XHOOZROUSA-N
Target: Quinone oxidoreductase (SINGLE PROTEIN), Mus musculus
UniProt: P47199
Assay: Induction of NAD(P)H:quinone reductase in mouse Hepa 1c1c7 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 278.3, ALogP 1.1, HBA 5, HBD 3, PSA 86.99, QED 0.66