lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCOC(=O)N1C[C@@]2(CC(C(=O)NC[C@H](NS(=O)(=O)c3c(C)cc(C)cc3C)C(=O)O)=NO2)C[C@H]1CNc1ncc[nH]1
InChIKey: TZNXKIAIKROUOK-AHPZTNMXSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of alpha IIb beta3 integrin receptor in human platelet rich plasma
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 633.73, ALogP 1.82, HBA 10, HBD 5, PSA 204.41, QED 0.2
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NO[C@]3(C2)C[C@@H](CNc2ncc[nH]2)N(C(=O)OCc2cccnc2)C3)C(=O)O)c(C)c1
InChIKey: KCNHHQRQBVCSLO-RSDZZNSJSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of alpha IIb beta3 integrin receptor in human platelet rich plasma
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 668.73, ALogP 1.62, HBA 11, HBD 5, PSA 217.3, QED 0.19
Compound (SMILES): COC(=O)N1C[C@@]2(CC(C(=O)NC[C@H](NS(=O)(=O)c3c(C)cc(C)cc3C)C(=O)O)=NO2)C[C@H]1CNc1nc2ccccc2[nH]1
InChIKey: OMXIQNJVPRHGNN-IFCAXNDLSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of alpha IIb beta3 integrin receptor in human platelet rich plasma
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 641.71, ALogP 1.8, HBA 10, HBD 5, PSA 204.41, QED 0.22
Compound (SMILES): CN1c2ccc(Cl)cc2C(c2ccccc2)=NCC1CCNC(=O)c1ccccc1F
InChIKey: CWIDSVJPJSNWJJ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding constant towards human Opioid receptor kappa 1 was reported
Measurement: Ki = 1.549 nM (pChEMBL 8.8100004196167)
Descriptors: MW 435.93, ALogP 4.96, HBA 3, HBD 1, PSA 44.7, QED 0.62
Compound (SMILES): Cc1ccc(C)c(N2CCN(Cc3nc4ccccc4[nH]3)CC2)c1
InChIKey: DUDRAXFTMQLSMY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro inhibitory concentration tested on human D4.4 receptor in HEK293 cells using FLIPR assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 320.44, ALogP 3.5, HBA 3, HBD 1, PSA 35.16, QED 0.8
Compound (SMILES): CCOc1cc2ncnc(Nc3cccc(-c4csc(C(N)=O)n4)c3)c2cc1OCC
InChIKey: JDHKWXHVXJDOJD-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19112
Assay: Concentration required for 50% Inhibition against (F16BP) Fructose-1,6-bisphosphatase in rat single mutant (Gln50Lys) enzyme using malachite green assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.51, ALogP 4.39, HBA 8, HBD 2, PSA 112.25, QED 0.42
Compound (SMILES): O=C(NCCC1CN=C(c2ccccc2)c2ccccc2N1)c1ccc(F)cc1
InChIKey: NYFFROCIRWCNSC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding constant towards human Opioid receptor kappa 1 was reported
Measurement: Ki = 0.2818 nM (pChEMBL 9.550000190734863)
Descriptors: MW 387.46, ALogP 4.28, HBA 3, HBD 2, PSA 53.49, QED 0.69
Compound (SMILES): C1=C(CCN2CCOCC2)c2ccccc2/C1=C/c1ccccc1
InChIKey: KNMCGVSJVCPQIG-CAPFRKAQSA-N
Target: Prostaglandin-H2 D-isomerase (SINGLE PROTEIN), Mus musculus
UniProt: O09114
Assay: Compound was tested for inhibitory activity against prostaglandin synthetase in mouse brain microsomes
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 317.43, ALogP 4.35, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): CN1C2CCC1C(C(=O)OC1CC1)C(c1ccc(Cl)cc1)C2
InChIKey: PEVLUPOSZDMKCG-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the Norepinephrine transporter in rat frontal cortex by inhibition of 0.5 nM [3H]nisoxetine binding
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 319.83, ALogP 3.61, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): C1=C(CCN2CCOCC2)c2ccccc2/C1=C/c1cccc2ccccc12
InChIKey: RTRAPBQOJODDGH-PTGBLXJZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Compound was evaluated for its binding affinity against Cannabinoid receptor 1 in Guinea pig ileum (GPI) using [3H]SR-141,716A ligand at site 1
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 367.49, ALogP 5.5, HBA 2, HBD 0, PSA 12.47, QED 0.6
Compound (SMILES): CN1c2ccccc2C(c2ccccc2)=NCC1CCNC(=O)c1ccccc1F
InChIKey: SQWPOLRABKPQAP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding constant towards human Opioid receptor kappa 1 was reported
Measurement: Ki = 0.3631 nM (pChEMBL 9.4399995803833)
Descriptors: MW 401.49, ALogP 4.3, HBA 3, HBD 1, PSA 44.7, QED 0.69
Compound (SMILES): CC(C)OC(=O)C1C(c2ccc(Cl)cc2)CC2CCC1N2C
InChIKey: CRFVEDCLMMPTKU-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the Norepinephrine transporter in rat frontal cortex by inhibition of 0.5 nM [3H]nisoxetine binding
Measurement: IC50 = 778 nM (pChEMBL 6.110000133514404)
Descriptors: MW 321.85, ALogP 3.86, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): COc1ccc(OC(=O)C2C(c3ccc(C)cc3)CC3CCC2N3C)cc1
InChIKey: IUPUVKOJONOTAC-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the Norepinephrine transporter in rat frontal cortex by inhibition of 0.5 nM [3H]nisoxetine binding
Measurement: IC50 = 3151 nM (pChEMBL 5.5)
Descriptors: MW 365.47, ALogP 4.18, HBA 4, HBD 0, PSA 38.77, QED 0.6
Compound (SMILES): CC(=O)Nc1ccc(-c2cc3c(nn2)-c2ccccc2C3=O)cc1
InChIKey: DEDAOZWWSJMTTM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Ability to inhibit Monoamine oxidase B enzyme
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.33, ALogP 3.31, HBA 4, HBD 1, PSA 71.95, QED 0.62
Compound (SMILES): O=C(O)c1ccc(-c2cc3c(nn2)-c2ccccc2C3=O)cc1
InChIKey: XYVVYBGVGXNXRP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Ability to inhibit Monoamine oxidase B enzyme
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 302.29, ALogP 3.05, HBA 4, HBD 1, PSA 80.15, QED 0.62
Compound (SMILES): Cc1ccc(Oc2c(-c3ccc(S(C)(=O)=O)cc3)oc(C)cc2=O)c(F)c1
InChIKey: JAIOAMPOGJIYQK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition concentration against cyclooxygenase-2 (COX-2) in human whole blood
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 388.42, ALogP 4.26, HBA 5, HBD 0, PSA 73.58, QED 0.67
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccccc2)C2CCNCC2)cc1
InChIKey: CKNSULFOVOHSDA-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against human opioid receptor delta 1 using [125I]-[D-Ala2]-deltorphin II as radioligand
Measurement: IC50 = 8.76 nM (pChEMBL 8.0600004196167)
Descriptors: MW 350.51, ALogP 4.3, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): Cc1cc(=O)c(Oc2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: XRHLSOYDPVRXAE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition concentration against cyclooxygenase-2 (COX-2) in human whole blood
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 356.4, ALogP 3.81, HBA 5, HBD 0, PSA 73.58, QED 0.71
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccccc2)N(C)CCNC)cc1
InChIKey: AWOVUCXRNCPPEA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against cloned human Opioid receptor mu 1 using [125I]FK33824 as radioligand
Measurement: IC50 = 6970 nM (pChEMBL 5.159999847412109)
Descriptors: MW 353.51, ALogP 3.41, HBA 3, HBD 1, PSA 35.58, QED 0.75
Compound (SMILES): COc1ccc(Oc2c(-c3ccc(S(C)(=O)=O)cc3)oc(C)cc2=O)c(Cl)c1
InChIKey: KQVXEUPXZOZBRD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition concentration against cyclooxygenase-2 (COX-2) in human whole blood
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 420.87, ALogP 4.47, HBA 6, HBD 0, PSA 82.81, QED 0.61
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccccc2)N2CCCCC2)cc1
InChIKey: YUVBUYRBSQWACN-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: In vitro radioligand binding assay, for inhibition of [3H]DADLE (Tyr-D-Ala-Gly-Phe-D-Leu) binding to Opioid receptor delta 1, in rat brain membranes at highest concentration of 1700 nM tested
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 350.51, ALogP 4.74, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): Cc1ccc(Oc2c(-c3ccc(S(C)(=O)=O)cc3)oc(C)cc2=O)c(Cl)c1
InChIKey: DUSGGEPBMGVOMH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition concentration against cyclooxygenase-2 (COX-2) in human whole blood
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 404.87, ALogP 4.77, HBA 5, HBD 0, PSA 73.58, QED 0.63
Compound (SMILES): CN1C2CCC1C(C(N)=O)C(OC(=O)c1ccccc1)C2
InChIKey: LYAWGIUPISFTFF-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the Norepinephrine transporter in rat frontal cortex by inhibition of 0.5 nM [3H]nisoxetine binding
Measurement: IC50 = 3981 nM (pChEMBL 5.400000095367432)
Descriptors: MW 288.35, ALogP 1.18, HBA 4, HBD 1, PSA 72.63, QED 0.85
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(C#N)cc3)CCC2)cc1
InChIKey: UXPUEXMOMFRVBV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Tested for inhibition against Prostaglandin G/H synthase 2
Measurement: IC50 = 77900 nM (pChEMBL 4.110000133514404)
Descriptors: MW 323.42, ALogP 4.06, HBA 3, HBD 0, PSA 57.93, QED 0.86
Compound (SMILES): CCCCOc1ccc(OCCCN2CCOCC2)cc1
InChIKey: DQKXQSGTHWVTAD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 293.41, ALogP 2.97, HBA 4, HBD 0, PSA 30.93, QED 0.66
Compound (SMILES): CCCNC(C)(C)COC(=O)c1ccccc1
InChIKey: VXJABHHJLXLNMP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 235.33, ALogP 2.62, HBA 3, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): Cc1ccc(Oc2c(-c3ccc(S(C)(=O)=O)cc3)oc(C)cc2=O)cc1
InChIKey: RDDACGGTEDFKEE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition concentration against cyclooxygenase-2 (COX-2) in human whole blood
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 370.43, ALogP 4.12, HBA 5, HBD 0, PSA 73.58, QED 0.69
Compound (SMILES): CN(C(=O)C1C(c2ccc(Cl)cc2)CC2CCC1N2C)c1ccccc1
InChIKey: QBSLGQKCSOHHBR-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the Norepinephrine transporter in rat frontal cortex by inhibition of 0.5 nM [3H]nisoxetine binding
Measurement: IC50 = 2202 nM (pChEMBL 5.659999847412109)
Descriptors: MW 368.91, ALogP 4.57, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CN1C2CCC1C(C(=O)N1CCOCC1)C(c1ccc(Cl)cc1)C2
InChIKey: ROEMCFXKYNACBD-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the Norepinephrine transporter in rat frontal cortex by inhibition of 0.5 nM [3H]nisoxetine binding
Measurement: IC50 = 8545 nM (pChEMBL 5.070000171661377)
Descriptors: MW 348.87, ALogP 2.77, HBA 3, HBD 0, PSA 32.78, QED 0.82
Compound (SMILES): CC(C)OC(=O)C1C(c2ccccc2)CC2CCC1N2C
InChIKey: UKYVKPFXHPXJRD-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the Norepinephrine transporter in rat frontal cortex by inhibition of 0.5 nM [3H]nisoxetine binding
Measurement: IC50 = 32047 nM (pChEMBL 4.489999771118164)
Descriptors: MW 287.4, ALogP 3.2, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): Cc1cc(=O)c(Oc2ccc(Cl)cc2C)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: DICHKUSVPRXKBB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition concentration against cyclooxygenase-2 (COX-2) in human whole blood
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 404.87, ALogP 4.77, HBA 5, HBD 0, PSA 73.58, QED 0.63
Compound (SMILES): Cc1cccc(Oc2c(-c3ccc(S(C)(=O)=O)cc3)oc(C)cc2=O)c1
InChIKey: RTHQRIZEGPCCGE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition concentration against cyclooxygenase-2 (COX-2) in human whole blood
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 370.43, ALogP 4.12, HBA 5, HBD 0, PSA 73.58, QED 0.69
Compound (SMILES): Cc1cc(=O)c(Oc2ccccc2C)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: QFGVWVQHHYWJKM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition concentration against cyclooxygenase-2 (COX-2) in human whole blood
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 370.43, ALogP 4.12, HBA 5, HBD 0, PSA 73.58, QED 0.69
Compound (SMILES): CN1C2CCC1C(C(=O)N1CCCO1)C(c1ccc(Cl)cc1)C2
InChIKey: LQKYSBVJZORRFN-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the Norepinephrine transporter in rat frontal cortex by inhibition of 0.5 nM [3H]nisoxetine binding
Measurement: IC50 = 1083 nM (pChEMBL 5.960000038146973)
Descriptors: MW 334.85, ALogP 3.07, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): CNC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C
InChIKey: AGRUAOWCMFFFHK-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the Norepinephrine transporter in rat frontal cortex by inhibition of 0.5 nM [3H]nisoxetine binding
Measurement: IC50 = 4213 nM (pChEMBL 5.380000114440918)
Descriptors: MW 302.37, ALogP 1.44, HBA 4, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3ccco3)cc21
InChIKey: UGGFLMWYLHAWIG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Ability to inhibit Monoamine oxidase B enzyme
Measurement: IC50 = 32500 nM (pChEMBL 4.489999771118164)
Descriptors: MW 248.24, ALogP 2.95, HBA 4, HBD 0, PSA 55.99, QED 0.52
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3ccc4ccccc4c3)cc21
InChIKey: XPRGNEBEKZELTC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Ability to inhibit Monoamine oxidase B enzyme
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 308.34, ALogP 4.51, HBA 3, HBD 0, PSA 42.85, QED 0.46
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3cccc4ccccc34)cc21
InChIKey: SEZLRTFBPWITRL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Ability to inhibit Monoamine oxidase B enzyme
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 308.34, ALogP 4.51, HBA 3, HBD 0, PSA 42.85, QED 0.46
Compound (SMILES): O=C1c2ccccc2-c2nnc(/C=C/c3ccccc3)cc21
InChIKey: RLPGTPIQWSHMHZ-ZHACJKMWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Ability to inhibit Monoamine oxidase B enzyme
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 284.32, ALogP 3.86, HBA 3, HBD 0, PSA 42.85, QED 0.56
Compound (SMILES): CN1C2CCC1C(C(=O)N1CCCCC1)C(c1ccc(Cl)cc1)C2
InChIKey: MEFDIGWKZIICLQ-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the Norepinephrine transporter in rat frontal cortex by inhibition of 0.5 nM [3H]nisoxetine binding
Measurement: IC50 = 1752 nM (pChEMBL 5.760000228881836)
Descriptors: MW 346.9, ALogP 3.92, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CN([C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O)S(=O)(=O)c1ccccc1
InChIKey: KLRZAJNROFRNBT-DQEYMECFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of CS-1 fragment binding to Very late antigen 4 expressed in Ramos cells in 10% fetal bovine serum(FBS)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 623.51, ALogP 4.24, HBA 6, HBD 3, PSA 150.31, QED 0.24
Compound (SMILES): O=C(O)CN(CC(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O)S(=O)(=O)c1ccccc1
InChIKey: VPJJESVGYJPWNF-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of CS-1 fragment binding to Very late antigen 4 expressed in Ramos cells in 10% fetal bovine serum(FBS)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 595.46, ALogP 3.46, HBA 6, HBD 3, PSA 150.31, QED 0.27
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc21
InChIKey: OLOWJFFCIOPIBY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Ability to inhibit Monoamine oxidase B enzyme
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 394.27, ALogP 5.39, HBA 3, HBD 0, PSA 42.85, QED 0.41
Compound (SMILES): O=C1c2cc(O)ccc2-c2nnc(-c3cccc(C(F)(F)F)c3)cc21
InChIKey: HUYIXXMTRXNSBV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Ability to inhibit Monoamine oxidase B enzyme
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 342.28, ALogP 4.08, HBA 4, HBD 1, PSA 63.08, QED 0.57
Compound (SMILES): COc1ccc2c(c1)C(=O)c1cc(-c3cccc(C(F)(F)F)c3)nnc1-2
InChIKey: YWTWKPBBWASJFY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Ability to inhibit Monoamine oxidase B enzyme
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 356.3, ALogP 4.38, HBA 4, HBD 0, PSA 52.08, QED 0.53
Compound (SMILES): CN1CCN(C2=Nc3ccccc3Oc3ccccc32)CC1
InChIKey: DHRIRNHMKXDGPC-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Activity at human histamine H4 receptor transfected in SK-N-MC cells by cAMP assay
Measurement: EC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 293.37, ALogP 3.12, HBA 4, HBD 0, PSA 28.07, QED 0.75
Compound (SMILES): O=C(O)CCC/C=C(/c1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1
InChIKey: LGHLGTHRJNIRCA-ZRJGMHBZSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition test of thromboxane A2 synthetase in human gel-filtered platelets.
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 485.01, ALogP 4.94, HBA 4, HBD 2, PSA 96.36, QED 0.38
Compound (SMILES): CON(C)C(=O)C1C(c2ccc(Cl)cc2)CC2CCC1N2C
InChIKey: KWHGMPGPUYLMAE-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the Norepinephrine transporter in rat frontal cortex by inhibition of 0.5 nM [3H]nisoxetine binding
Measurement: IC50 = 549 nM (pChEMBL 6.260000228881836)
Descriptors: MW 322.84, ALogP 2.93, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): CCN(CC)C(=O)C1C(c2ccc(Cl)cc2)CC2CCC1N2C
InChIKey: HVKNYGIHMRFIPC-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the Norepinephrine transporter in rat frontal cortex by inhibition of 0.5 nM [3H]nisoxetine binding
Measurement: IC50 = 5532 nM (pChEMBL 5.260000228881836)
Descriptors: MW 334.89, ALogP 3.77, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): Cc1cc(=O)c(Oc2ccc(F)cc2F)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: WOBUKGPQDSRSPN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition concentration against cyclooxygenase-2 (COX-2) in human whole blood
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 392.38, ALogP 4.09, HBA 5, HBD 0, PSA 73.58, QED 0.67
Compound (SMILES): Cc1cc(=O)c(Oc2ccc(F)cc2C)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: OETIMMSWPHDTTA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition concentration against cyclooxygenase-2 (COX-2) in human whole blood
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 388.42, ALogP 4.26, HBA 5, HBD 0, PSA 73.58, QED 0.67
Compound (SMILES): CN1C2CCC1C(C(=O)OC/C=C/c1ccccc1)C(OC(=O)c1ccccc1)C2
InChIKey: UASJKQINROBGIC-DHZHZOJOSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the Norepinephrine transporter in rat frontal cortex by inhibition of 0.5 nM [3H]nisoxetine binding
Measurement: IC50 = 68931 nM (pChEMBL 4.159999847412109)
Descriptors: MW 405.49, ALogP 3.95, HBA 5, HBD 0, PSA 55.84, QED 0.68
Compound (SMILES): CCC1(CC)CC(c2ccc(F)cc2)=C(c2ccc(S(C)(=O)=O)cc2)C1
InChIKey: WVOYZEONSBZBRS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Tested for inhibition against Prostaglandin G/H synthase 2
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 372.51, ALogP 5.74, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): OC(CN1C2CCC1CC(c1ccccc1)C2)c1ccc(Br)cc1
InChIKey: MFENLEFQLPLCJU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Sigma-1 binding assay was done in guinea pig membranes by labeling the binding site with [3H](+)-pentazocine
Measurement: Ki = 17.49 nM (pChEMBL 7.760000228881836)
Descriptors: MW 386.33, ALogP 4.89, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): OC(CN1C2CCC1CC(c1ccccc1)C2)c1cccc(Br)c1
InChIKey: OPZPEBWJFYVOEI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Sigma-1 binding assay was done in guinea pig membranes by labeling the binding site with [3H](+)-pentazocine
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 386.33, ALogP 4.89, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): Cc1ccc(C2CC3CCC(C2C(=O)Oc2ccc(Cl)cc2)N3C)cc1
InChIKey: ZVYVEQWQWNSQIJ-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the Norepinephrine transporter in rat frontal cortex by inhibition of 0.5 nM [3H]nisoxetine binding
Measurement: IC50 = 9519 nM (pChEMBL 5.019999980926514)
Descriptors: MW 369.89, ALogP 4.82, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): O=C1c2ccccc2-c2nncc(Cc3ccccc3)c21
InChIKey: UKKCGLHUHYFIKF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Ability to inhibit Monoamine oxidase B enzyme
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 272.31, ALogP 3.28, HBA 3, HBD 0, PSA 42.85, QED 0.56
Compound (SMILES): CN(C)C(=O)C1C(c2ccc(Cl)cc2)CC2CCC1N2C
InChIKey: CNOYGCOPXSTHED-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the Norepinephrine transporter in rat frontal cortex by inhibition of 0.5 nM [3H]nisoxetine binding
Measurement: IC50 = 942 nM (pChEMBL 6.03000020980835)
Descriptors: MW 306.84, ALogP 2.99, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): CONC(=O)C1C(c2ccc(Cl)cc2)CC2CCC1N2C
InChIKey: XCODHUHUZYGDMD-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the Norepinephrine transporter in rat frontal cortex by inhibition of 0.5 nM [3H]nisoxetine binding
Measurement: IC50 = 9907 nM (pChEMBL 5)
Descriptors: MW 308.81, ALogP 2.58, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): CN(C)C(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C
InChIKey: KCJKRDUKFUVPDP-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the Norepinephrine transporter in rat frontal cortex by inhibition of 0.5 nM [3H]nisoxetine binding
Measurement: IC50 = 7329 nM (pChEMBL 5.130000114440918)
Descriptors: MW 316.4, ALogP 1.78, HBA 4, HBD 0, PSA 49.85, QED 0.8
Compound (SMILES): CON(C)C(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C
InChIKey: UMEHQMDLQMRWSG-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the Norepinephrine transporter in rat frontal cortex by inhibition of 0.5 nM [3H]nisoxetine binding
Measurement: IC50 = 3935 nM (pChEMBL 5.409999847412109)
Descriptors: MW 332.4, ALogP 1.71, HBA 5, HBD 0, PSA 59.08, QED 0.62
Compound (SMILES): CN1C2CCC1C(C(=O)N1CCC1)C(c1ccc(Cl)cc1)C2
InChIKey: ZSGILJLOEXMIPG-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the Norepinephrine transporter in rat frontal cortex by inhibition of 0.5 nM [3H]nisoxetine binding
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 318.85, ALogP 3.14, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): O=C(O)CCC/C=C(\c1ccc(CCN(Cc2ccc(C(=O)O)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1
InChIKey: UYIFEFLIAAUJOU-RHZRYSSHSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition test of thromboxane A2 synthetase in human gel-filtered platelets.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 619.14, ALogP 6.55, HBA 5, HBD 2, PSA 124.87, QED 0.15
Compound (SMILES): O=C1C2=C(N=NC3C2=CC=C2C=CC=CC23)c2ccccc21
InChIKey: HWFDBSLUSFRCTC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Ability to inhibit Monoamine oxidase B enzyme
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 284.32, ALogP 4.04, HBA 3, HBD 0, PSA 41.79, QED 0.71
Compound (SMILES): CC(=O)c1ccc(-c2cc3c(nn2)-c2ccccc2C3=O)cc1
InChIKey: XKOKLLKEPCSCSE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Ability to inhibit Monoamine oxidase B enzyme
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 300.32, ALogP 3.56, HBA 4, HBD 0, PSA 59.92, QED 0.53
Compound (SMILES): Cc1cc(=O)c(Oc2ccc(Cl)c(Cl)c2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: XBJLUPRGUGUHSA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition concentration against cyclooxygenase-2 (COX-2) in human whole blood
Measurement: IC50 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 425.29, ALogP 5.12, HBA 5, HBD 0, PSA 73.58, QED 0.58
Compound (SMILES): CNC(=O)C1C(c2ccc(Cl)cc2)CC2CCC1N2C
InChIKey: VVUBAWQWFHXQPO-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the Norepinephrine transporter in rat frontal cortex by inhibition of 0.5 nM [3H]nisoxetine binding
Measurement: IC50 = 1584 nM (pChEMBL 5.800000190734863)
Descriptors: MW 292.81, ALogP 2.65, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)nnc2c1C(=O)c1ccccc1-2
InChIKey: JYUVJMYEGXFLJW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Ability to inhibit Monoamine oxidase B enzyme
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 330.34, ALogP 3.53, HBA 5, HBD 0, PSA 69.15, QED 0.54
Compound (SMILES): CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1)(c1ccccc1)c1ccccc1
InChIKey: WPYGCZCMGMVGNO-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity for opioid receptor like 1 expressed in HEK293 cells 
Measurement: Ki = 2151 nM (pChEMBL 5.670000076293945)
Descriptors: MW 545.05, ALogP 6.11, HBA 3, HBD 1, PSA 43.78, QED 0.39
Compound (SMILES): Cc1cc(=O)c(-c2cccc(F)c2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: RLQBRAOSTVYWMR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition concentration against cyclooxygenase-2 (COX-2) in human whole blood
Measurement: IC50 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 358.39, ALogP 3.82, HBA 4, HBD 0, PSA 64.35, QED 0.71
Compound (SMILES): Cc1cc(=O)c(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: WJMZUULFKISOCN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition concentration against cyclooxygenase-2 (COX-2) in human whole blood
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 358.39, ALogP 3.82, HBA 4, HBD 0, PSA 64.35, QED 0.71
Compound (SMILES): O=C1c2ccccc2-c2nnc3c(c21)CCc1ccccc1-3
InChIKey: CHTGJTJXFKZQPF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Ability to inhibit Monoamine oxidase B enzyme
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 284.32, ALogP 3.45, HBA 3, HBD 0, PSA 42.85, QED 0.5
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3cccc(F)c3)cc21
InChIKey: LLIKTCUHMORZPT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Ability to inhibit Monoamine oxidase B enzyme
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 276.27, ALogP 3.49, HBA 3, HBD 0, PSA 42.85, QED 0.53
Compound (SMILES): O=C(O)CCC/C=C(\c1ccc(CCNC(=O)Cc2ccccc2)cc1)c1cccnc1
InChIKey: KPHKNVUDNXIVFU-KIBLKLHPSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition test of thromboxane A2 synthetase in human gel-filtered platelets.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 428.53, ALogP 4.67, HBA 3, HBD 2, PSA 79.29, QED 0.44
Compound (SMILES): O=C(c1ccccc1)c1c(-c2ccccc2)nnc2c1C(=O)c1ccccc1-2
InChIKey: KPMDWNXUFXMQPN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Ability to inhibit Monoamine oxidase B enzyme
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 362.39, ALogP 4.59, HBA 4, HBD 0, PSA 59.92, QED 0.44
Compound (SMILES): Cc1cc2c(C)c(O)c(O)c(C(=O)O)c2cc1C
InChIKey: HCOAEOICJKIPGI-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: inhibitory activity against Human Lactate Dehydrogenase (LDH-M)
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 246.26, ALogP 2.87, HBA 3, HBD 3, PSA 77.76, QED 0.68
Compound (SMILES): Cc1cc2c(C)c(O)c(O)c(C(=O)O)c2cc1Cc1ccccc1
InChIKey: HLVHVEMCPVBESZ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: inhibitory activity against Human Lactate Dehydrogenase (LDH-M)
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 322.36, ALogP 4.16, HBA 3, HBD 3, PSA 77.76, QED 0.63
Compound (SMILES): COc1cc2ncnc(Nc3cccc(O)c3)c2cc1OC
InChIKey: BNDYIYYKEIXHNK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: In vitro vascular endothelial growth factor receptor 1 inhibitory activity at 2 uM of ATP.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 297.31, ALogP 3.1, HBA 6, HBD 2, PSA 76.5, QED 0.77
Compound (SMILES): Cc1ccc(C2CC3CCC(C2C(=O)Oc2ccccc2C)N3C)cc1
InChIKey: SUEIJSZDTKIXCI-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the Norepinephrine transporter in rat frontal cortex by inhibition of 0.5 nM [3H]nisoxetine binding
Measurement: IC50 = 25695 nM (pChEMBL 4.590000152587891)
Descriptors: MW 349.47, ALogP 4.48, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): N#Cc1ccc(-c2cc3c(nn2)-c2ccccc2C3=O)cc1
InChIKey: GAYXQEZJMDLSKC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Ability to inhibit Monoamine oxidase B enzyme
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 283.29, ALogP 3.23, HBA 4, HBD 0, PSA 66.64, QED 0.54
Compound (SMILES): c1ccc(-c2cc3c(nn2)-c2ccccc2C3)cc1
InChIKey: RQLLESRRTCUQDH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Ability to inhibit Monoamine oxidase B enzyme
Measurement: IC50 = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 244.3, ALogP 3.71, HBA 2, HBD 0, PSA 25.78, QED 0.51
Compound (SMILES): Cc1cc(=O)c(Oc2ccc(Cl)cc2F)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: GMFBOPYRPYUAME-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition concentration against cyclooxygenase-2 (COX-2) in human whole blood
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 408.83, ALogP 4.6, HBA 5, HBD 0, PSA 73.58, QED 0.63
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3ccccc3)c(Cc3ccccc3)c21
InChIKey: QBGASZYETNGMQF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Ability to inhibit Monoamine oxidase B enzyme
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 348.41, ALogP 4.95, HBA 3, HBD 0, PSA 42.85, QED 0.46
Compound (SMILES): Cc1ccc(OC(=O)C2C(c3ccc(C)cc3)CC3CCC2N3C)cc1
InChIKey: FGXZPRXFLNGHFB-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the Norepinephrine transporter in rat frontal cortex by inhibition of 0.5 nM [3H]nisoxetine binding
Measurement: IC50 = 4096 nM (pChEMBL 5.389999866485596)
Descriptors: MW 349.47, ALogP 4.48, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): Cc1ccc(C2CC3CCC(C2C(=O)Oc2cccc(C)c2)N3C)cc1
InChIKey: YWDPQXQHYYMNDR-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the Norepinephrine transporter in rat frontal cortex by inhibition of 0.5 nM [3H]nisoxetine binding
Measurement: IC50 = 2136 nM (pChEMBL 5.670000076293945)
Descriptors: MW 349.47, ALogP 4.48, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): Cc1nnc2c(c1-c1ccccc1)C(=O)c1ccccc1-2
InChIKey: ZWYFEEDBYWQYKD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Ability to inhibit Monoamine oxidase B enzyme
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 272.31, ALogP 3.66, HBA 3, HBD 0, PSA 42.85, QED 0.53
Compound (SMILES): O=C1c2ccccc2-c2nnc(CCc3ccccc3)cc21
InChIKey: JLQGVMILXWDONR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Ability to inhibit Monoamine oxidase B enzyme
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 286.33, ALogP 3.47, HBA 3, HBD 0, PSA 42.85, QED 0.58
Compound (SMILES): O=C(c1ccccc1)c1cc2c(nn1)-c1ccccc1C2=O
InChIKey: KAJDXVUTEAONQJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Ability to inhibit Monoamine oxidase B enzyme
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 286.29, ALogP 2.92, HBA 4, HBD 0, PSA 59.92, QED 0.53
Compound (SMILES): Cc1cc(=O)c(Oc2ccc(N)cc2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: MQUSSEMZSSGDLR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition concentration against cyclooxygenase-2 (COX-2) in human whole blood
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 371.41, ALogP 3.39, HBA 6, HBD 1, PSA 99.6, QED 0.71
Compound (SMILES): Cc1cc(=O)c(Oc2ccc(Br)cc2Cl)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: DPYLMVIJRWFZIG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition concentration against cyclooxygenase-2 (COX-2) in human whole blood
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 469.74, ALogP 5.23, HBA 5, HBD 0, PSA 73.58, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccco2)CC1.O=C(O)C(=O)O
InChIKey: PVXZQJVSEPFFSX-ASTDGNLGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine receptor D2 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 383.49, ALogP 3.02, HBA 5, HBD 1, PSA 57.95, QED 0.53
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccccc2)N2CCNCC2)cc1
InChIKey: SGSNUYVZXCAQRH-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Effective concentration as delta agonist potency using [35S]GTP-gamma-S binding assay.
Measurement: EC50 = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 351.49, ALogP 3.16, HBA 3, HBD 1, PSA 35.58, QED 0.87
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)C(=O)[C@@H]2CC(C)C)cc1
InChIKey: IIUDNCXAVOCQBC-NRFANRHFSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration against human neutrophil elastase (HNE)
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 400.54, ALogP 3.44, HBA 3, HBD 0, PSA 57.69, QED 0.75
Compound (SMILES): CN1C2CCC1C(C(=O)OCc1ccccc1)C(OC(=O)c1ccccc1)C2
InChIKey: CODRVQGKDHKTDZ-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the Norepinephrine transporter in rat frontal cortex by inhibition of 0.5 nM [3H]nisoxetine binding
Measurement: IC50 = 20794 nM (pChEMBL 4.679999828338623)
Descriptors: MW 379.46, ALogP 3.44, HBA 5, HBD 0, PSA 55.84, QED 0.75
Compound (SMILES): O=C1c2ccccc2-c2nnc(Cc3ccccc3)cc21
InChIKey: RJTWQOKLTDFVPE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Ability to inhibit Monoamine oxidase B enzyme
Measurement: IC50 = 30600 nM (pChEMBL 4.510000228881836)
Descriptors: MW 272.31, ALogP 3.28, HBA 3, HBD 0, PSA 42.85, QED 0.56
Compound (SMILES): COc1cc(C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC
InChIKey: QVZCXCJXTMIDME-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54699
Assay: Inhibition of rat ENT2 expressed in rat H9c2 cells by cell-based 3H[5-]uridine uptake assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 604.7, ALogP 3.54, HBA 12, HBD 0, PSA 114.46, QED 0.21
Compound (SMILES): O=C(O)CN(CC(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O)S(=O)(=O)c1ccccn1
InChIKey: WEVSHWPVGKQWOF-NRFANRHFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of CS-1 fragment binding to Very late antigen 4 expressed in Ramos cells in 10% fetal bovine serum(FBS)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 596.45, ALogP 2.85, HBA 7, HBD 3, PSA 163.2, QED 0.27
Compound (SMILES): Cc1cc(=O)c(Oc2ccc(Br)cc2F)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: SGZPDQDNNJQFNW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition concentration against cyclooxygenase-2 (COX-2) in human whole blood
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 453.29, ALogP 4.71, HBA 5, HBD 0, PSA 73.58, QED 0.57
Compound (SMILES): O=C(O)CN(CC(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O)S(=O)(=O)c1cccs1
InChIKey: YKDBMBISKSKBIS-FQEVSTJZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of CS-1 fragment binding to Very late antigen 4 expressed in Ramos cells in 10% fetal bovine serum(FBS)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 601.49, ALogP 3.52, HBA 7, HBD 3, PSA 150.31, QED 0.27
Compound (SMILES): O=C(O)CCC/C=C(\c1ccc(CCN(CC(=O)O)S(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1
InChIKey: MMDSGIVIWHELNX-VVAXDPKNSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition test of thromboxane A2 synthetase in human gel-filtered platelets.
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 543.04, ALogP 4.74, HBA 5, HBD 2, PSA 124.87, QED 0.3
Compound (SMILES): CC(=N)NCCCCCC(N)C(=O)O
InChIKey: CQIZIZXOTXHJNR-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human endothelial Nitric Oxide Synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 201.27, ALogP 0.55, HBA 3, HBD 4, PSA 99.2, QED 0.27
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccccc2)N2CCOCC2)cc1
InChIKey: HXDJHYKSRHALMQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: In vitro radioligand binding assay, for inhibition of [3H]DAMGO (Tyr-D-Ala-Gly-(Me)-Phe-Gly-ol) binding to Opioid receptor mu 1 in rat brain membranes at highest concentration of 6800 nM tested
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 352.48, ALogP 3.59, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3cccnc3)cc21
InChIKey: QTDLLLAIQZMFFY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Ability to inhibit Monoamine oxidase B enzyme
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 259.27, ALogP 2.75, HBA 4, HBD 0, PSA 55.74, QED 0.53
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3ccccn3)cc21
InChIKey: RYKZFLNYPLAFIE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Ability to inhibit Monoamine oxidase B enzyme
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 259.27, ALogP 2.75, HBA 4, HBD 0, PSA 55.74, QED 0.53
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3cccs3)cc21
InChIKey: YXVYRMDNIFLLPI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Ability to inhibit Monoamine oxidase B enzyme
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 264.31, ALogP 3.42, HBA 4, HBD 0, PSA 42.85, QED 0.53
Compound (SMILES): O=C1Nc2ccccc2/C1=C\C(=O)c1ccccc1
InChIKey: HYHFPMWIIOXTBM-JLHYYAGUSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 249.27, ALogP 2.91, HBA 2, HBD 1, PSA 46.17, QED 0.66
Compound (SMILES): CN1C2CCC1C(C(=O)Oc1ccccc1)C(OC(=O)c1ccccc1)C2
InChIKey: RLATZNIHDCUZGM-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the Norepinephrine transporter in rat frontal cortex by inhibition of 0.5 nM [3H]nisoxetine binding
Measurement: IC50 = 31024 nM (pChEMBL 4.510000228881836)
Descriptors: MW 365.43, ALogP 3.3, HBA 5, HBD 0, PSA 55.84, QED 0.61
Compound (SMILES): Cc1nnc2c(c1Cc1ccccc1)C(=O)c1ccccc1-2
InChIKey: CMZFQPKVPCNZGE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Ability to inhibit Monoamine oxidase B enzyme
Measurement: IC50 = 83500 nM (pChEMBL 4.079999923706055)
Descriptors: MW 286.33, ALogP 3.59, HBA 3, HBD 0, PSA 42.85, QED 0.57
Compound (SMILES): Cc1cc(=O)c(Oc2ccc([N+](=O)[O-])cc2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: ZFAKGXCOCAOOIN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition concentration against cyclooxygenase-2 (COX-2) in human whole blood
Measurement: IC50 = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 401.4, ALogP 3.72, HBA 7, HBD 0, PSA 116.72, QED 0.47
Compound (SMILES): O=C(O)CN(CC(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O)S(=O)(=O)c1ccc(F)cc1
InChIKey: KFKKFCVUQZXZEI-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of CS-1 fragment binding to Very late antigen 4 expressed in Ramos cells in 10% fetal bovine serum(FBS)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 613.45, ALogP 3.6, HBA 6, HBD 3, PSA 150.31, QED 0.26
Compound (SMILES): CON(C)C(=O)C1C(c2ccc(C)cc2)CC2CCC1N2C
InChIKey: VFCHNFWPAVMKTN-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the Norepinephrine transporter in rat frontal cortex by inhibition of 0.5 nM [3H]nisoxetine binding
Measurement: IC50 = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 302.42, ALogP 2.58, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): CCCCc1cc2ccccc2c(OCCN(C)C)n1
InChIKey: XNMYNYSCEJBRPZ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 272.39, ALogP 3.52, HBA 3, HBD 0, PSA 25.36, QED 0.77
Compound (SMILES): Cc1cc(=O)c(Oc2ccc(C(F)(F)F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: BGHFCHXCWWBAAP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition concentration against cyclooxygenase-2 (COX-2) in human whole blood
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 424.4, ALogP 4.83, HBA 5, HBD 0, PSA 73.58, QED 0.6
Compound (SMILES): Cc1cc(=O)c(Oc2ccc(I)cc2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: QPUYEECFJJKBFA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition concentration against cyclooxygenase-2 (COX-2) in human whole blood
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 482.3, ALogP 4.42, HBA 5, HBD 0, PSA 73.58, QED 0.52
Compound (SMILES): CC(C)OC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C
InChIKey: NGJWCZYRIKMKEP-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the Norepinephrine transporter in rat frontal cortex by inhibition of 0.5 nM [3H]nisoxetine binding
Measurement: IC50 = 30348 nM (pChEMBL 4.519999980926514)
Descriptors: MW 331.41, ALogP 2.65, HBA 5, HBD 0, PSA 55.84, QED 0.79
Compound (SMILES): CCCOC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C
InChIKey: VNLZTPINKMHMPX-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the Norepinephrine transporter in rat frontal cortex by inhibition of 0.5 nM [3H]nisoxetine binding
Measurement: IC50 = 6124 nM (pChEMBL 5.210000038146973)
Descriptors: MW 331.41, ALogP 2.65, HBA 5, HBD 0, PSA 55.84, QED 0.78
Compound (SMILES): O=C(Nc1ccccc1)OCC(CN1CCCCC1)OC(=O)Nc1ccccc1
InChIKey: YUGZHQHSNYIFLG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.48, ALogP 4.34, HBA 5, HBD 2, PSA 79.9, QED 0.73
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3ccc(F)c(F)c3)cc21
InChIKey: VKCMZHTZEXHSJI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Ability to inhibit Monoamine oxidase B enzyme
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 294.26, ALogP 3.63, HBA 3, HBD 0, PSA 42.85, QED 0.54
Compound (SMILES): Cc1cc(=O)c(-c2ccc(Cl)cc2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: RVXUQYKMAOJXAP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition concentration against cyclooxygenase-2 (COX-2) in human whole blood
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 374.85, ALogP 4.34, HBA 4, HBD 0, PSA 64.35, QED 0.68