lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(CN2CCN(C3CCc4cccc5c4N(C3=O)C(C)(C)C5)CC2)cc1
InChIKey: OLGSDKVBQGETRV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-YM 09151 from D2 receptor
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 403.57, ALogP 3.8, HBA 3, HBD 0, PSA 26.79, QED 0.78
Compound (SMILES): CC1(C)Cc2cccc3c2N1C(=O)C(N1CCN(Cc2ccc(Cl)cc2)CC1)CC3
InChIKey: INLLPBCEAMPLDT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-YM 09151 from D2 receptor
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 423.99, ALogP 4.14, HBA 3, HBD 0, PSA 26.79, QED 0.74
Compound (SMILES): C#CCN(Cc1cc2c(O)nc(CN3CCN(C)CC3)nc2cc1C)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)c(F)c1
InChIKey: YKYGLROYAXGHKK-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibitory activity against thymidylate synthase partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 611.68, ALogP 4.01, HBA 9, HBD 2, PSA 127.97, QED 0.16
Compound (SMILES): C#CCN(Cc1ccc2nc(CN3CCN(C)CC3)nc(O)c2c1)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)cc1
InChIKey: PLMYSCHWIBCUFY-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibitory activity against thymidylate synthase partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 579.66, ALogP 3.56, HBA 9, HBD 2, PSA 127.97, QED 0.16
Compound (SMILES): CCCCN(Cc1cc(OC)c(OC)c(OC)c1)c1ccc(OC)c(O)c1
InChIKey: HQEHOHSEANCHAQ-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Evaluated for the inhibitory concentration against porcine brain tubulin polymerization
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 375.47, ALogP 4.23, HBA 6, HBD 1, PSA 60.39, QED 0.67
Compound (SMILES): CCCN(Cc1cc(OC)c(OC)c(OC)c1)c1ccc(OC)c(O)c1
InChIKey: OAERDUPJMQSPOO-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Evaluated for the inhibitory concentration against porcine brain tubulin polymerization
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 361.44, ALogP 3.84, HBA 6, HBD 1, PSA 60.39, QED 0.73
Compound (SMILES): COC(=O)C(O)C(CC(C)C)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CC(=O)NCCc1ccccc1)Cc1cccc2ccccc12
InChIKey: UQUFRFSCUYVXBM-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory concentration against human renin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 655.8, ALogP 3.26, HBA 7, HBD 5, PSA 162.51, QED 0.11
Compound (SMILES): C/C(=N\OC(c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1)C(=O)O
InChIKey: USBHSZPRMPADOE-MTDXEUNCSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 432.52, ALogP 5.91, HBA 5, HBD 1, PSA 81.01, QED 0.35
Compound (SMILES): CN(C)CCC1=CCc2ccccc21
InChIKey: FOBWFOXXVASKOU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: The binding affinity to 5-hydroxytryptamine 2B receptor of rat fundus
Measurement: Kd = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 187.29, ALogP 2.58, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): C/C(=N\OC(c1ccc(OCc2nc3ccccc3n2C)cc1)C1CCCCC1)C(=O)O
InChIKey: IUJPEULHUBJJEE-WPWMEQJKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 435.52, ALogP 5.25, HBA 6, HBD 1, PSA 85.94, QED 0.39
Compound (SMILES): Cc1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(C)n1-c1ccccc1.[Na+]
InChIKey: MCWRHAXLVQNJSW-HLUKFBSCSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of HMG-CoA reductase of rat liver
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 425.5, ALogP 4.42, HBA 4, HBD 3, PSA 82.69, QED 0.47
Compound (SMILES): CC(C)c1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)cn1-c1ccccc1.[Na+]
InChIKey: WERGMMBKKDZACS-HLUKFBSCSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of HMG-CoA reductase of rat liver
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 439.53, ALogP 4.93, HBA 4, HBD 3, PSA 82.69, QED 0.42
Compound (SMILES): CC(C)c1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)cn1C(C)C.[Na+]
InChIKey: XTONDCSOJQGSGL-OSWQSNKQSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of HMG-CoA reductase of rat liver
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 403.49, ALogP 4.6, HBA 4, HBD 3, PSA 82.69, QED 0.57
Compound (SMILES): O=C(O)CO/N=C(/c1cccnc1)c1cccc(CCNS(=O)(=O)c2ccc(I)cc2)c1
InChIKey: DQRRRJQMMFHFRI-XTCLZLMSSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619 induced platelet aggregation in human whole blood
Measurement: Kd = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 565.39, ALogP 3.06, HBA 6, HBD 2, PSA 117.95, QED 0.22
Compound (SMILES): O=C(O)CNC(=O)C(Cc1ccccc1)CC(COc1ccccc1)C(=O)O
InChIKey: CPYPLUDLRCSHAZ-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of neutral endopeptidase from rat kidney.
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 385.42, ALogP 2.22, HBA 4, HBD 3, PSA 112.93, QED 0.55
Compound (SMILES): O=C(C[C@@H]1CCc2cc(Cl)cc3[nH]c(C(=O)O)c1c23)Nc1ccccc1
InChIKey: UWZLHUHAVIMWIJ-LBPRGKRZSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Affinity for glycine site of N-methyl-D-aspartate glutamate receptor determined by displacement of tritium labeled selective glycine antagonist [3H]- SM-18400
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 368.82, ALogP 4.58, HBA 2, HBD 3, PSA 82.19, QED 0.63
Compound (SMILES): Cc1ccncc1-c1ccc(CO[C@@H]2CC[C@H](N3CCCCCC3)[C@H]2OC/C=C\CCC(=O)O)cc1
InChIKey: WPBWMPUZDXLQIX-NILCVCNASA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced platelet aggregation in human whole blood.
Measurement: Kd = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 492.66, ALogP 5.79, HBA 5, HBD 1, PSA 71.89, QED 0.4
Compound (SMILES): C#CCN(Cc1cc2c(O)nc(CN(C)CCN(C)C)nc2cc1C)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)c(F)c1
InChIKey: ZYKSJLAMYCFPOX-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibitory activity against thymidylate synthase partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 613.69, ALogP 4.25, HBA 9, HBD 2, PSA 127.97, QED 0.13
Compound (SMILES): CN(C)CCC1CNc2ccccc21
InChIKey: QJONJVMVPXLFKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: The binding affinity to 5-hydroxytryptamine 2B receptor of rat fundus
Measurement: Kd = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 190.29, ALogP 2.15, HBA 2, HBD 1, PSA 15.27, QED 0.79
Compound (SMILES): COc1ccccc1C/N=C(\N)c1ccc(OC(F)(F)F)cc1
InChIKey: BOWYULWXOYQNDI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from Wistar rat GluN2B receptor after 2 hrs by liquid scintillation spectrometry
Measurement: Ki = 2.09 nM (pChEMBL 8.680000305175781)
Descriptors: MW 324.3, ALogP 3.5, HBA 3, HBD 1, PSA 56.84, QED 0.68
Compound (SMILES): CS(=O)(=O)c1ccc(C(=N)NCc2ccccc2)cc1
InChIKey: RWALYVZZSHQRJP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of NMDA receptor-specific [3H]ifenprodil binding to recombinant human NMDA receptor, NR2B subtype expressed in L cells
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 288.37, ALogP 2.21, HBA 3, HBD 2, PSA 70.02, QED 0.67
Compound (SMILES): N=C(NCc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIKey: AGNLIGOLIXPXKY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of NMDA receptor-specific [3H]ifenprodil binding to recombinant human NMDA receptor, NR2B subtype expressed in L cells
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 278.28, ALogP 3.82, HBA 1, HBD 2, PSA 35.88, QED 0.65
Compound (SMILES): CCCCCN(Cc1cc(OC)c(OC)c(OC)c1)c1ccc(OC)c(O)c1
InChIKey: LEWKBAICZPEGSG-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Evaluated for the inhibitory concentration against porcine brain tubulin polymerization
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 389.49, ALogP 4.62, HBA 6, HBD 1, PSA 60.39, QED 0.57
Compound (SMILES): C#CCN(Cc1ccc2nc(CN(C)CCN(C)C)nc(O)c2c1)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)cc1
InChIKey: GFEVAGLNCPBAAT-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibitory activity against thymidylate synthase partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 581.68, ALogP 3.81, HBA 9, HBD 2, PSA 127.97, QED 0.14
Compound (SMILES): C#CCN(Cc1ccc2nc(CCl)nc(O)c2c1)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)cc1
InChIKey: KNIXQSDALUKYKW-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibitory activity against thymidylate synthase partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 515.96, ALogP 4.55, HBA 7, HBD 2, PSA 121.49, QED 0.15
Compound (SMILES): O=C(O)CCC/C=C(/c1cccnc1)c1cccc(CCNS(=O)(=O)c2ccccc2)c1
InChIKey: BXVLOKOSLGIICL-ZMOGYAJESA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619 induced platelet aggregation in human whole blood
Measurement: Kd = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 450.56, ALogP 4.29, HBA 4, HBD 2, PSA 96.36, QED 0.42
Compound (SMILES): COC(=O)C(O)C(CC(C)C)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CC(=O)N1CCOCC1)Cc1cccc2ccccc12
InChIKey: HZGNFWNTVQBRHK-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory concentration against human renin
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 621.74, ALogP 1.76, HBA 8, HBD 4, PSA 162.95, QED 0.2
Compound (SMILES): CC/C(=N\OC(c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1)C(=O)O
InChIKey: HMFDOECOZXPNOK-RMLRFSFXSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 446.55, ALogP 6.3, HBA 5, HBD 1, PSA 81.01, QED 0.31
Compound (SMILES): CC(C)(CNS(=O)(=O)c1ccc(I)cc1)c1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1
InChIKey: JILQVWNDRFJPRF-KIBLKLHPSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619 induced platelet aggregation in human whole blood
Measurement: Kd = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 604.51, ALogP 5.63, HBA 4, HBD 2, PSA 96.36, QED 0.22
Compound (SMILES): CC(C)c1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)cn1-c1ccccc1.[Na+]
InChIKey: QQLADGLOCLVAMO-AJOFXCDPSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of HMG-CoA reductase of rat liver
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 437.51, ALogP 5.01, HBA 4, HBD 3, PSA 82.69, QED 0.44
Compound (SMILES): O=C1C(N2CCN(Cc3ccc(Cl)cc3)CC2)CCc2cccc3c2N1CC3
InChIKey: MDCLDPYRUQCBTL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-YM 09151 from D2 receptor
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 395.93, ALogP 3.36, HBA 3, HBD 0, PSA 26.79, QED 0.8
Compound (SMILES): Cc1ccc(CN2CCN(C3CCc4cccc5c4N(CC5)C3=O)CC2)cc1
InChIKey: VKKGUQYWMBPDPR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-YM 09151 from D2 receptor
Measurement: Ki = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 375.52, ALogP 3.02, HBA 3, HBD 0, PSA 26.79, QED 0.83
Compound (SMILES): O=C(O)CCO/N=C(/c1cccnc1)c1cccc(CCNS(=O)(=O)c2ccc(I)cc2)c1
InChIKey: ZHBPUNZHLIFKIH-SLEBQGDGSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619 induced platelet aggregation in human whole blood
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 579.42, ALogP 3.45, HBA 6, HBD 2, PSA 117.95, QED 0.16
Compound (SMILES): COc1cc(C)ccc1CN1CCN(C2CCc3cccc4c3N(C2=O)C(C)(C)C4)CC1
InChIKey: PPLIBGVHLPPEBD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-YM 09151 from D2 receptor
Measurement: Ki = 952 nM (pChEMBL 6.019999980926514)
Descriptors: MW 433.6, ALogP 3.8, HBA 4, HBD 0, PSA 36.02, QED 0.73
Compound (SMILES): O=C(O)/C=N/OC(c1ccc(Oc2ccc3ccccc3n2)cc1)C1CCCCC1
InChIKey: HGZLMVXCDUENJR-PCLIKHOPSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 404.47, ALogP 5.74, HBA 5, HBD 1, PSA 81.01, QED 0.4
Compound (SMILES): O=C(O)CC/C=C\CO[C@H]1[C@H](OCc2ccc(-c3cccnc3)cc2)CC[C@@H]1N1CCCCCC1
InChIKey: YKPJTNNQDJFQBF-HLOJMEPRSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced platelet aggregation in human whole blood.
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 478.63, ALogP 5.48, HBA 5, HBD 1, PSA 71.89, QED 0.43
Compound (SMILES): CNCCC1CCc2ccccc21
InChIKey: IWDAUCHNKSJCIN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: The binding affinity to 5-hydroxytryptamine 2B receptor of rat fundus
Measurement: Kd = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 175.28, ALogP 2.33, HBA 1, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): O=C(O)CN1C(=O)C(O)N(Cc2cccc([N+](=O)[O-])c2)C1=O
InChIKey: BTQCGWIDTQPKOL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51635
Assay: In vitro inhibitory activity against rat kidney aldehyde reductase(ALR).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.23, ALogP -0.24, HBA 6, HBD 2, PSA 141.29, QED 0.43
Compound (SMILES): O=C(O)CN1C(=O)CC(=O)N(Cc2cccc([N+](=O)[O-])c2)C1=O
InChIKey: FJBMJIQITUSUCJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51635
Assay: In vitro inhibitory activity against rat kidney aldehyde reductase(ALR).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.25, ALogP 0.36, HBA 6, HBD 1, PSA 138.13, QED 0.47
Compound (SMILES): C#CCN(Cc1ccc2nc(CN)nc(O)c2c1)c1ccc(C(=O)NC(CC(=O)O)C(=O)O)cc1
InChIKey: ZCVQMPIMFWGGRD-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibitory activity against thymidylate synthase partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 477.48, ALogP 1.09, HBA 8, HBD 5, PSA 178.97, QED 0.27
Compound (SMILES): C#CCN(Cc1ccc2nc(CSc3ncccn3)nc(O)c2c1)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)cc1
InChIKey: KEONTDPDLYEZNG-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibitory activity against thymidylate synthase partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 591.65, ALogP 4.9, HBA 10, HBD 2, PSA 147.27, QED 0.07
Compound (SMILES): C#CCN(Cc1cc2c(O)nc(CN(CCO)CCO)nc2cc1C)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)c(F)c1
InChIKey: AKLJBTJVORYKJL-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibitory activity against thymidylate synthase partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 616.65, ALogP 3.05, HBA 10, HBD 4, PSA 165.19, QED 0.09
Compound (SMILES): Cc1nc(O)c2cc(CN(C)c3ccc(C(=O)NCc4cccc([N+](=O)[O-])c4)c(F)c3)c(C)cc2n1
InChIKey: HKMFQHRHZOYJCD-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibitory activity against thymidylate synthase partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 489.51, ALogP 4.57, HBA 7, HBD 2, PSA 121.49, QED 0.29
Compound (SMILES): N=C(NCc1ccccc1)c1ccc(Cl)cc1
InChIKey: UXJDEKUGJUQMDW-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of NMDA receptor-specific [3H]ifenprodil binding to recombinant human NMDA receptor, NR2B subtype expressed in L cells
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 244.72, ALogP 3.46, HBA 1, HBD 2, PSA 35.88, QED 0.63
Compound (SMILES): N=C(NCc1ccccc1)c1ccc(OC(F)(F)F)cc1
InChIKey: MFYLPPQKSKWOII-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of NMDA receptor-specific [3H]ifenprodil binding to recombinant human NMDA receptor, NR2B subtype expressed in L cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 294.28, ALogP 3.7, HBA 2, HBD 2, PSA 45.11, QED 0.67
Compound (SMILES): O=C(O)CCCC/C=C(/c1cccnc1)c1cccc(CCNS(=O)(=O)c2ccc(I)cc2)c1
InChIKey: QNSOXESEHPFNCD-YCPBAFNGSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619 induced platelet aggregation in human whole blood
Measurement: Kd = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 590.48, ALogP 5.28, HBA 4, HBD 2, PSA 96.36, QED 0.22
Compound (SMILES): O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CSC12
InChIKey: CZTQZXZIADLWOZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 415.5, ALogP -0.32, HBA 6, HBD 1, PSA 93.42, QED 0.52
Compound (SMILES): O=C(O)/C=N/OC(c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1
InChIKey: AHNRLWWYFYDZRQ-WGOQTCKBSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 418.49, ALogP 5.52, HBA 5, HBD 1, PSA 81.01, QED 0.38
Compound (SMILES): O=C(O)/C=N/OC(c1ccc(/C=C/c2ccc3ccccc3n2)cc1)C1CCCCC1
InChIKey: DKFUCKOMMBPGII-BHWZMTOTSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 414.51, ALogP 6.11, HBA 4, HBD 1, PSA 71.78, QED 0.37
Compound (SMILES): O=C(O)CN1C(=O)CN(Cc2cccc([N+](=O)[O-])c2)C1=O
InChIKey: WEPUIGPGEPDNGO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51635
Assay: In vitro inhibitory activity against rat kidney aldehyde reductase(ALR).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.24, ALogP 0.44, HBA 5, HBD 1, PSA 121.06, QED 0.48
Compound (SMILES): O=C(O)CN1CC(=O)N(Cc2ccc(Cl)c([N+](=O)[O-])c2)C1=O
InChIKey: NVRFXAMSIAVBKR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory activity against rat lens aldose reductase(AR).
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 327.68, ALogP 1.1, HBA 5, HBD 1, PSA 121.06, QED 0.49
Compound (SMILES): Cc1ccc(C#N)c(OC(C)(C)C2OCC(C/C=C\CCC(=O)O)C(c3cccnc3)O2)c1
InChIKey: JEPFLJRQSBXCNS-PLNGDYQASA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro Inhibition of thromboxane synthase from human blood platelet microsomes
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 450.54, ALogP 4.96, HBA 6, HBD 1, PSA 101.67, QED 0.54
Compound (SMILES): CC(=O)c1ccc(OC(C)(C)C2OCC(C/C=C\CCC(=O)O)C(c3cccnc3)O2)c([N+](=O)[O-])c1
InChIKey: DKANVOYVQMYLKY-PLNGDYQASA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro Inhibition of thromboxane synthase from human blood platelet microsomes
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 498.53, ALogP 4.89, HBA 8, HBD 1, PSA 138.09, QED 0.2
Compound (SMILES): N=C(NCc1ccccc1)c1ccc(-c2ccccc2)cc1
InChIKey: IWQQSOFHNNNAAB-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of NMDA receptor-specific [3H]ifenprodil binding to recombinant human NMDA receptor, NR2B subtype expressed in L cells
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 286.38, ALogP 4.47, HBA 1, HBD 2, PSA 35.88, QED 0.54
Compound (SMILES): CCc1ccncc1-c1ccc(CO[C@@H]2CC[C@H](N3CCCCCC3)[C@H]2OC/C=C\CCC(=O)O)cc1
InChIKey: USUKSIWJMDJSSI-ORSPOGDCSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced platelet aggregation in human whole blood.
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 506.69, ALogP 6.04, HBA 5, HBD 1, PSA 71.89, QED 0.35
Compound (SMILES): O=C(O)/C=N/OC(c1ccc(CCc2ccc3ccccc3n2)cc1)C1CCCCC1
InChIKey: ILOXJISMJVJKHG-OVVQPSECSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 416.52, ALogP 5.73, HBA 4, HBD 1, PSA 71.78, QED 0.38
Compound (SMILES): O=C(O)/C=N/OC(c1ccc(-c2ccc3ccccc3n2)cc1)C1CCCCC1
InChIKey: XVMNJMATCPGKNK-PCLIKHOPSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 388.47, ALogP 5.61, HBA 4, HBD 1, PSA 71.78, QED 0.44
Compound (SMILES): CC(C)(NC[C@@H]1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1)c1ccccc1
InChIKey: RKAKHLWCVBGMID-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 428.58, ALogP 4.14, HBA 5, HBD 2, PSA 61.77, QED 0.44
Compound (SMILES): Cc1c(C)c(S(=O)(=O)NCC(=O)NC(Cc2ccc3c(N)nccc3c2)C(=O)N2CCCCC2)c(C)c2c1OC(C)(C)CC2
InChIKey: ASSJINMPZYFYOZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was tested for inhibitory activity against thrombin
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 621.8, ALogP 3.86, HBA 7, HBD 3, PSA 143.72, QED 0.35
Compound (SMILES): CC[C@H](O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1
InChIKey: QIRAYNIFEOXSPW-PXNSSMCTSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Antagonist activity at GluN1/GluN2A receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 311.47, ALogP 4.08, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): CSc1ccc(OC(C)(C)C2OCC(C/C=C\CCC(=O)O)C(c3cccnc3)O2)c([N+](=O)[O-])c1
InChIKey: TXUSMUFYBFYEOX-PLNGDYQASA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro Inhibition of thromboxane synthase from human blood platelet microsomes
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 502.59, ALogP 5.41, HBA 8, HBD 1, PSA 121.02, QED 0.19
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](CC(F)F)C(=O)O)C(c1ccccc1)c1ccccc1
InChIKey: PPNHBWGLEUAQKU-DYZZUWLMSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of hepatitis C virus (HCV) NS3/NS4A serine protease
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 930.96, ALogP 1.66, HBA 10, HBD 10, PSA 323.8, QED 0.06
Compound (SMILES): C=CC[C@@H](C=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(c1ccccc1)c1ccccc1
InChIKey: BBDPSWRVFZTKBL-WCNGYWJASA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of hepatitis C virus (HCV) NS3/NS4A serine protease
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 890.99, ALogP 1.7, HBA 10, HBD 9, PSA 303.57, QED 0.05
Compound (SMILES): CC(C)(C)c1ccncc1-c1ccc(CO[C@@H]2CC[C@H](N3CCCCCC3)[C@H]2OC/C=C\CCC(=O)O)cc1
InChIKey: GQISCPGEZUUCRE-STHJYCLQSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced platelet aggregation in human whole blood.
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 534.74, ALogP 6.78, HBA 5, HBD 1, PSA 71.89, QED 0.32
Compound (SMILES): CCCCc1ccncc1-c1ccc(CO[C@@H]2CC[C@H](N3CCCCCC3)[C@H]2OC/C=C\CCC(=O)O)cc1
InChIKey: AGAXMMPHPXHEAW-YFSTVHLBSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced platelet aggregation in human whole blood.
Measurement: Kd = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 534.74, ALogP 6.82, HBA 5, HBD 1, PSA 71.89, QED 0.27
Compound (SMILES): O=C(O)CC/C=C\CO[C@H]1[C@H](OCc2ccc(-c3cncc(CO)c3)cc2)CC[C@@H]1N1CCCCCC1
InChIKey: LDWKPIFSGPLNJT-PCFKBGPBSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced platelet aggregation in human whole blood.
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 508.66, ALogP 4.97, HBA 6, HBD 2, PSA 92.12, QED 0.39
Compound (SMILES): COc1cccc(C(=O)NC(=S)NCCC2CCN(Cc3ccccc3)CC2)c1
InChIKey: ANIYWQZUXVRTEW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition against acetylcholinesterase (AChE)
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 411.57, ALogP 3.6, HBA 4, HBD 2, PSA 53.6, QED 0.68
Compound (SMILES): O=C(NC(=S)NCCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)OCO2
InChIKey: OPLHGJDLBDRUTM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition against acetylcholinesterase (AChE)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 425.55, ALogP 3.32, HBA 5, HBD 2, PSA 62.83, QED 0.69
Compound (SMILES): C/C(=N\OC(c1ccc(OCc2ccc3ccccc3n2)cc1)c1cccs1)C(=O)O
InChIKey: SLKBLIXGHFOAKA-WGOQTCKBSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 432.5, ALogP 5.44, HBA 6, HBD 1, PSA 81.01, QED 0.3
Compound (SMILES): C/C(=N\OC(CCCc1ccc(F)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1)C(=O)O
InChIKey: GXQRZNIHLUJYKS-UZWMFBFFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 486.54, ALogP 6.49, HBA 5, HBD 1, PSA 81.01, QED 0.19
Compound (SMILES): C#CCN(Cc1ccc2nc(CO)nc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: AKLRDMIEXNNAPZ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibitory activity against thymidylate synthase partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 492.49, ALogP 1.52, HBA 8, HBD 5, PSA 173.18, QED 0.25
Compound (SMILES): N=C(NCc1cccc(Cl)c1)c1ccccc1
InChIKey: AMCWZTJNWRMWDN-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of NMDA receptor-specific [3H]ifenprodil binding to recombinant human NMDA receptor, NR2B subtype expressed in L cells
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 244.72, ALogP 3.46, HBA 1, HBD 2, PSA 35.88, QED 0.63
Compound (SMILES): O=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)c(Cl)c1)c1ccccc1-c1ccccc1
InChIKey: NBCJMCYBNVOOFP-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: In vitro binding affinity for rat V1a receptor
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 518.02, ALogP 7.27, HBA 3, HBD 1, PSA 54.34, QED 0.27
Compound (SMILES): O=C(O)CN1C(=O)C(=O)N(Cc2nc3cc(Cl)ccc3s2)C1=O
InChIKey: GHYVVUAWEAOHGR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory activity against rat lens aldose reductase(AR).
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 353.74, ALogP 1.33, HBA 6, HBD 1, PSA 107.88, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc(CNC[C@@H]2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)cc1
InChIKey: ZDIROZZUYKRUKS-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 457.58, ALogP 3.36, HBA 6, HBD 3, PSA 90.87, QED 0.36
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)/N=C(\S)[C@H](C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C)C(C)C
InChIKey: DCRVGJAIOXSKFZ-DUNHVNQZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease was determined
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 783.01, ALogP 3.53, HBA 9, HBD 6, PSA 193.39, QED 0.06
Compound (SMILES): CSc1ccccc1OC(C)(C)C1OCC(C/C=C\CCC(=O)O)C(c2cccnc2)O1
InChIKey: XXPWPQBCBTVEOV-PLNGDYQASA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro Inhibition of thromboxane synthase from human blood platelet microsomes
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 457.59, ALogP 5.5, HBA 6, HBD 1, PSA 77.88, QED 0.37
Compound (SMILES): COc1ccccc1OC(C)(C)C1OCC(C/C=C\CCC(=O)O)C(c2cccnc2)O1
InChIKey: BKUIFBFTMKKWAP-PLNGDYQASA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro Inhibition of thromboxane synthase from human blood platelet microsomes
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 441.52, ALogP 4.79, HBA 6, HBD 1, PSA 87.11, QED 0.53
Compound (SMILES): CC(NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)CC(COc1ccccc1)C(=O)O)C(=O)O
InChIKey: NPSLSRFNBWSPSO-PAHOBDAQSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of neutral endopeptidase from rat kidney.
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 475.54, ALogP 4.27, HBA 4, HBD 3, PSA 112.93, QED 0.36
Compound (SMILES): N=C(NCc1cccc(Cl)c1)c1ccc(F)cc1
InChIKey: QVSJMOFAYTYCRT-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of NMDA receptor-specific [3H]ifenprodil binding to recombinant human NMDA receptor, NR2B subtype expressed in L cells
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 262.71, ALogP 3.59, HBA 1, HBD 2, PSA 35.88, QED 0.64
Compound (SMILES): N=C(NCc1cccc(Cl)c1)c1ccccc1Cl
InChIKey: ORVZSVIGLZUOBT-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of NMDA receptor-specific [3H]ifenprodil binding to recombinant human NMDA receptor, NR2B subtype expressed in L cells
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 279.17, ALogP 4.11, HBA 1, HBD 2, PSA 35.88, QED 0.64
Compound (SMILES): CCCCCC#CCc1cc(OC)c2c(c1)OC(C)(C)C1CC=C(C)CC21
InChIKey: VXCPTRRVQGVIOH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity against Cannabinoid receptor 1.
Measurement: Kd = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 366.55, ALogP 6.43, HBA 2, HBD 0, PSA 18.46, QED 0.34
Compound (SMILES): N=C(NCc1cccc(Cl)c1)c1cccc(F)c1
InChIKey: KUUAHIACBPTHSB-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of NMDA receptor-specific [3H]ifenprodil binding to recombinant human NMDA receptor, NR2B subtype expressed in L cells
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 262.71, ALogP 3.59, HBA 1, HBD 2, PSA 35.88, QED 0.64
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)c1nc2ccccc2s1)C(c1ccccc1)c1ccccc1
InChIKey: UCCKMSDPSUCKKP-GKLYNIOWSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of hepatitis C virus (HCV) NS3/NS4A serine protease
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 1048.13
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)c1nccs1)C(c1ccccc1)c1ccccc1
InChIKey: DVDOJLLABKVOQB-YWPUJFQYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of hepatitis C virus (HCV) NS3/NS4A serine protease
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 998.07, ALogP 2.92, HBA 12, HBD 9, PSA 316.46, QED 0.05
Compound (SMILES): COc1ccc(C(=O)NC(=S)NCCC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: GSSJNLLKDOAVFV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition against acetylcholinesterase (AChE)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 411.57, ALogP 3.6, HBA 4, HBD 2, PSA 53.6, QED 0.68
Compound (SMILES): CC(C)(Oc1ccccc1F)C1OCC(C/C=C\CCC(=O)O)C(c2cccnc2)O1
InChIKey: NJWKDECCDCFCCL-ARJAWSKDSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro Inhibition of thromboxane synthase from human blood platelet microsomes
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 429.49, ALogP 4.92, HBA 5, HBD 1, PSA 77.88, QED 0.57
Compound (SMILES): CC(C)(Oc1cccc(F)c1)C1OCC(C/C=C\CCC(=O)O)C(c2cccnc2)O1
InChIKey: ASWGNIDENBLKMB-ARJAWSKDSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro Inhibition of thromboxane synthase from human blood platelet microsomes
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 429.49, ALogP 4.92, HBA 5, HBD 1, PSA 77.88, QED 0.57
Compound (SMILES): O=C(O)/C=N/OC(c1cccc(-c2ccccc2OCc2ccc3ccccc3n2)c1)C1CCCCC1
InChIKey: YHBSDKDGCPWRII-UZWMFBFFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 494.59, ALogP 7.19, HBA 5, HBD 1, PSA 81.01, QED 0.2
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCc3c[nH]nc3-c3sccc32)cc1
InChIKey: PBTHEXRSPYUHQA-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: In vitro binding affinity for rat V1a receptor
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 428.52, ALogP 4.9, HBA 4, HBD 2, PSA 78.09, QED 0.49
Compound (SMILES): C#CCCc1cc(O)c2c(c1)OC(C)(C)C1CC=C(C)CC21
InChIKey: NMYXMSUJNCQYIG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity against Cannabinoid receptor 1.
Measurement: Kd = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 296.41, ALogP 4.57, HBA 2, HBD 1, PSA 29.46, QED 0.64
Compound (SMILES): CCCCCCC#CCc1cc(O)c2c(c1)OC(C)(C)C1CC=C(C)CC21
InChIKey: IDICPTJZTJUWIB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity against Cannabinoid receptor 1.
Measurement: Kd = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 366.55, ALogP 6.52, HBA 2, HBD 1, PSA 29.46, QED 0.37
Compound (SMILES): CCCC#CCc1cc(O)c2c(c1)OC(C)(C)C1CC=C(C)CC21
InChIKey: XMHGCYFBOBAPIQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity against Cannabinoid receptor 1.
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 324.46, ALogP 5.35, HBA 2, HBD 1, PSA 29.46, QED 0.59
Compound (SMILES): NCCC1CCc2ccccc21
InChIKey: KQLYVTCAUKHNRW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: The binding affinity to 5-hydroxytryptamine 2B receptor of rat fundus
Measurement: Kd = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 161.25, ALogP 2.07, HBA 1, HBD 1, PSA 26.02, QED 0.71
Compound (SMILES): C#CCN(Cc1ccc2nc(CC#N)nc(O)c2c1)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)cc1
InChIKey: DBGWFNWUWDPSAM-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibitory activity against thymidylate synthase partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 506.52, ALogP 3.88, HBA 8, HBD 2, PSA 145.28, QED 0.2
Compound (SMILES): CC(CC(Cc1ncc(-c2ccccc2)cn1)C(=O)NCC(=O)O)C(=O)O
InChIKey: RFBSHUNIZNRRCQ-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of neutral endopeptidase from rat kidney.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 371.39, ALogP 1.61, HBA 5, HBD 3, PSA 129.48, QED 0.61
Compound (SMILES): CC[C@H](O)C(C[C@@H](C)N(C)C)(c1ccccc1)c1ccccc1
InChIKey: QIRAYNIFEOXSPW-XLIONFOSSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Antagonist activity at GluN1/GluN2A receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 311.47, ALogP 4.08, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): C[C@H](Nc1nccc(-c2cc(N3CCOCC3)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1
InChIKey: FEGPYUXSDDPKOY-SFHVURJKSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2-alpha-1 kinase
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 506.53, ALogP 5.63, HBA 7, HBD 1, PSA 76.06, QED 0.36
Compound (SMILES): O=CN(O)CC(Cc1ccccc1)C(=O)O
InChIKey: JLLYWHVRZCWYOH-UHFFFAOYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: Compound was tested for its inhibitory activity against carboxypeptidase A (CPA)
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 223.23, ALogP 0.78, HBA 3, HBD 2, PSA 77.84, QED 0.42
Compound (SMILES): O=CN(O)C[C@@H](Cc1ccccc1)C(=O)O
InChIKey: JLLYWHVRZCWYOH-SNVBAGLBSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: Compound was tested for its inhibitory activity against carboxypeptidase A (CPA)
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 223.23, ALogP 0.78, HBA 3, HBD 2, PSA 77.84, QED 0.42
Compound (SMILES): CC(=O)N(O)CC(Cc1ccccc1)C(=O)O
InChIKey: UWUIRLDVHDDVLT-UHFFFAOYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: Compound was tested for its inhibitory activity against carboxypeptidase A (CPA)
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 237.25, ALogP 1.17, HBA 3, HBD 2, PSA 77.84, QED 0.59
Compound (SMILES): O=C(O)C(Cc1ccccc1)CN(O)C(=O)Cc1ccccc1
InChIKey: PONANXDRJJIGPG-UHFFFAOYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: Compound was tested for its inhibitory activity against carboxypeptidase A (CPA)
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 313.35, ALogP 2.39, HBA 3, HBD 2, PSA 77.84, QED 0.61
Compound (SMILES): CCC/C=C(/C[C@@H](Cc1ccc(-n2cccn2)cc1)C(=O)NCC(=O)O)C(=O)O
InChIKey: FDGCFNDGDZYXIH-HFLUPCSWSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of neutral endopeptidase from rat kidney.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 399.45, ALogP 2.43, HBA 5, HBD 3, PSA 121.52, QED 0.5
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)NC(Cc2cccc([N+](=O)[O-])c2)C(=O)O)cc1
InChIKey: PHFQYPNLXHFERJ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibitory activity against thymidylate synthase partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 539.55, ALogP 3.62, HBA 8, HBD 3, PSA 158.79, QED 0.16
Compound (SMILES): C#CCN(Cc1ccc2nc(CSc3nccc(N)n3)nc(O)c2c1)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)cc1
InChIKey: PNDHAAVEVXGTTD-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibitory activity against thymidylate synthase partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 606.67, ALogP 4.48, HBA 11, HBD 3, PSA 173.29, QED 0.06
Compound (SMILES): C#CCN(Cc1ccc2nc(CNC)nc(O)c2c1)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)cc1
InChIKey: ZMKKVZTYZQBAMN-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibitory activity against thymidylate synthase partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 510.55, ALogP 3.53, HBA 8, HBD 3, PSA 133.52, QED 0.17
Compound (SMILES): N=C(NCc1cccc(Cl)c1)c1ccccc1F
InChIKey: JLWXLBYWIQZISW-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of NMDA receptor-specific [3H]ifenprodil binding to recombinant human NMDA receptor, NR2B subtype expressed in L cells
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 262.72, ALogP 3.59, HBA 1, HBD 2, PSA 35.88, QED 0.64
Compound (SMILES): C/C(CCC(=O)O)=N\OC(c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1
InChIKey: UUODXXOKNMRECJ-TWKHWXDSSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 460.57, ALogP 6.69, HBA 5, HBD 1, PSA 81.01, QED 0.27
Compound (SMILES): CN(C)CCC1CCc2ccccc21
InChIKey: GUSRAZQUKLSRMX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: The binding affinity to 5-hydroxytryptamine 2B receptor of rat fundus
Measurement: Kd = 4570.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 189.3, ALogP 2.67, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): O=c1c(O)cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc2c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(O)c12
InChIKey: IPMYMEWFZKHGAX-ZKSIBHASSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of 8-((4-chlorophenyl)amino)naphthalene-1-sulfonic acid binding to CDK2 (unknown origin) measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 564.5, ALogP 2.21, HBA 12, HBD 9, PSA 217.6, QED 0.16
Compound (SMILES): N=C(NCc1cccc(Cl)c1)c1cccc(Cl)c1
InChIKey: WZRFJAWNOKIPAY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of NMDA receptor-specific [3H]ifenprodil binding to recombinant human NMDA receptor, NR2B subtype expressed in L cells
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 279.17, ALogP 4.11, HBA 1, HBD 2, PSA 35.88, QED 0.64
Compound (SMILES): C#CCN(Cc1ccc2nc(CSc3nc(N)cc(O)n3)nc(O)c2c1)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)cc1
InChIKey: JXYJAUDYXRWRBC-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibitory activity against thymidylate synthase partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 622.67, ALogP 4.18, HBA 12, HBD 4, PSA 193.52, QED 0.05
Compound (SMILES): C#CCN(Cc1ccc2nc(CSc3nccc(O)n3)nc(O)c2c1)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)cc1
InChIKey: INTRMVJFHAUUKX-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibitory activity against thymidylate synthase partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 607.65, ALogP 4.6, HBA 11, HBD 3, PSA 167.5, QED 0.06
Compound (SMILES): Cc1cc2nc(CN3CCN(C)CC3)nc(O)c2cc1CN(C)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)c(F)c1
InChIKey: JGRJYCLVVYNZMI-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibitory activity against thymidylate synthase partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 582.63, ALogP 2.21, HBA 9, HBD 4, PSA 159.43, QED 0.26
Compound (SMILES): O=C(O)CN1C(=O)N(Cc2cccc([N+](=O)[O-])c2)C(=O)C1O
InChIKey: DKZADCPGUZONSB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51635
Assay: In vitro inhibitory activity against rat kidney aldehyde reductase(ALR).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.23, ALogP -0.24, HBA 6, HBD 2, PSA 141.29, QED 0.43
Compound (SMILES): O=C(O)CN1CC(=O)N(Cc2cccc([N+](=O)[O-])c2)C1=O
InChIKey: FRDRIOWPZUFOTH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51635
Assay: In vitro inhibitory activity against rat kidney aldehyde reductase(ALR).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.24, ALogP 0.44, HBA 5, HBD 1, PSA 121.06, QED 0.48