lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](O)CS(=O)(=O)C(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: AHBFOOOWLVWQFO-MFKMUULPSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against truncated collagenase-1 (matrix metalloprotease-1).
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 422.48, ALogP -0.87, HBA 8, HBD 3, PSA 150.31, QED 0.42
Compound (SMILES): CN1c2ccccc2C(c2ccccc2F)NCC1CNC(=O)c1ccsc1
InChIKey: ABRBWCSLFALRPE-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to Cholecystokinin type A receptor in rat pancreas
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 395.5, ALogP 3.81, HBA 4, HBD 2, PSA 44.37, QED 0.71
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNCCCCN)N=[N+]=[N-])C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: DDUDMHTVUYANAL-OBXVVNIGSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Compound was evaluated for the binding affinity against human neurotensin receptor (hNTR)-1 expressed in CHO cells
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 715.9, ALogP 2.34, HBA 9, HBD 7, PSA 251.95, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN)NC(=O)[C@@H](N)CCCN)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: MKBCXPVXAMOPGI-ODKJCKIQSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Compound was evaluated for the binding affinity against human neurotensin receptor (hNTR)-1 expressed in CHO cells
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 732.92, ALogP -0.15, HBA 10, HBD 9, PSA 272.3, QED 0.08
Compound (SMILES): CC1(C)SCCCN(S(=O)(=O)c2ccc(-c3ccccn3)s2)[C@H]1C(=O)NO
InChIKey: TUSYEXLVYIINDP-HNNXBMFYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against truncated collagenase-1 (matrix metalloprotease-1).
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 427.57, ALogP 2.59, HBA 7, HBD 2, PSA 99.6, QED 0.57
Compound (SMILES): Cc1[nH]c2nc(N)nc(O)c2c1Sc1ccc2ccccc2c1
InChIKey: HOUIERONDBLBSH-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: The inhibitory concentration of compound was evaluated on Human Thymidylate synthase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 322.39, ALogP 3.86, HBA 5, HBD 3, PSA 87.82, QED 0.52
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(Cl)c1Cl
InChIKey: XTGBXTLEGDPJOT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 766.24, ALogP 5.24, HBA 5, HBD 3, PSA 149.42, QED 0.28
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: CYYCSKFJEOSZTF-ZDUSSCGKSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against truncated collagenase-1 (matrix metalloprotease-1).
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 374.48, ALogP 1.48, HBA 6, HBD 2, PSA 95.94, QED 0.61
Compound (SMILES): CC(=O)N(CCC1CCN(Cc2ccccc2)CC1)c1cccc(F)c1
InChIKey: FMCFMYIXNIXNBI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 354.47, ALogP 4.48, HBA 2, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): COc1ccc(N(CCC2CCN(Cc3ccccc3)CC2)C(C)=O)cc1
InChIKey: GIWNUIFQOLHQBQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 366.51, ALogP 4.35, HBA 3, HBD 0, PSA 32.78, QED 0.73
Compound (SMILES): CCC(=O)N(CCC1CCN(Cc2ccccc2)CC1)c1ccccc1
InChIKey: JGFPTPPWULVKEL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: In vitro inhibitory concentration against acetylcholinesterase (AChE) obtained from mouse brain homogenate.
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 350.51, ALogP 4.73, HBA 2, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc3nc(N)nc(N)c3n2)cc1OC
InChIKey: XJJLQSAMJQRNHA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Pneumocystis carinii
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 361.38, ALogP 1.04, HBA 9, HBD 2, PSA 143.31, QED 0.7
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]1CNC(=O)C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@H](C)C(=O)N[C@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: SICMOTJZRKLQIY-QGMWFEEGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Binding affinity towards Opioid receptor kappa 1 expressed in CHO cells was determined by using [3H]diprenorphine as radioligand
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 1388.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]1CNC(=O)C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N[C@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: SICMOTJZRKLQIY-KXGMHOHRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Binding affinity towards Opioid receptor kappa 1 expressed in CHO cells was determined by using [3H]diprenorphine as radioligand
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1388.65
Compound (SMILES): CN1c2ccccc2C(c2ccccc2F)=NCC1CNC(=O)Cc1cccc2sccc12
InChIKey: FNFBKLDSIIFZSU-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to Cholecystokinin type A receptor in rat pancreas
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 457.57, ALogP 5.06, HBA 4, HBD 1, PSA 44.7, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(Cl)c1
InChIKey: AWLJGKUUZKYZIQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 652.71, ALogP 5.94, HBA 3, HBD 2, PSA 89.26, QED 0.32
Compound (SMILES): O=c1c2ccccc2ncn1CCC1CCN(Cc2ccccc2)CC1
InChIKey: XPEZPTDMSZUQAL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: In vitro inhibitory concentration against acetylcholinesterase (AChE) obtained from mouse brain homogenate.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 347.46, ALogP 3.7, HBA 4, HBD 0, PSA 38.13, QED 0.71
Compound (SMILES): OCc1cc(-c2ccc(Cl)cc2)no1
InChIKey: YJIXYDFXXAWEMH-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Biochemical Notum Enzymatic Activity Assay: An Echo liquid handler was used to acoustically dispense 500 nL of compounds into dry Greiner 384-well plates (catalog #781076), followed by 25 μL of 2 μM trisodium 8-octanoyloxypyrene-1,3,6-trisulfonate (OPTS, Sigma #74875) solution in 50 mM Tris, 5 mM CaCl2), 0.5 mM MgCl2, pH 7.4 assay buffer, and 25 μL of 2.38 nM notum carboxyesterase enzyme solution in the same buffer to every well in the assay plate. After 1 hour incubation at room temperature, fluorescence was measured on a PheraSTAR FSX microplate reader with an excitation wavelength of 485 nm and emission wavelength of 520 nm.
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 209.63, ALogP 2.49, HBA 3, HBD 1, PSA 46.26, QED 0.83
Compound (SMILES): COc1ccc(Sc2c(C)[nH]c3nc(N)nc(O)c23)cc1OC
InChIKey: AGHPTCSNQQLEIQ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: The inhibitory concentration of compound was evaluated on Human Thymidylate synthase
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 332.39, ALogP 2.72, HBA 7, HBD 3, PSA 106.28, QED 0.67
Compound (SMILES): CCCC(CC)Nc1nc(C)nc2c(-c3ccc(Cl)cc3Cl)c(C)nn12
InChIKey: UBGCLDYSJKCQFS-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-tyrosine-ovine-CRF from human Corticotropin releasing factor receptor 1
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 392.33, ALogP 5.71, HBA 5, HBD 1, PSA 55.11, QED 0.58
Compound (SMILES): COc1ccc(N(C)c2ccc3nc(N)nc(N)c3n2)cc1
InChIKey: FSHSYLTWZAFRLK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Pneumocystis carinii
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 296.33, ALogP 1.97, HBA 7, HBD 2, PSA 103.18, QED 0.76
Compound (SMILES): COc1ccc(Nc2ccc3nc(N)nc(N)c3n2)cc1
InChIKey: QSLUSPPDJFCXMB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR assessed as reduction in consumption of NADPH using 9 uM DHFA as substrate
Measurement: IC50 = 2459 nM (pChEMBL 5.610000133514404)
Descriptors: MW 282.31, ALogP 1.94, HBA 7, HBD 3, PSA 111.97, QED 0.67
Compound (SMILES): CCCCN1C[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(OC)cc3)N2C1
InChIKey: ZUHREEUNJVUZAB-HOYKHHGWSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: In vitro inhibitory activity against bovine phosphodiesterase 5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.52, ALogP 4.57, HBA 3, HBD 1, PSA 31.5, QED 0.71
Compound (SMILES): O=C1Cc2ccccc2CN1CCC1CCN(Cc2ccccc2)CC1
InChIKey: WNLYOXFKVMXTBI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 348.49, ALogP 3.87, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): O=c1[nH]c2ccccc2c(=O)n1CCC1CCN(Cc2ccccc2)CC1
InChIKey: NOUFYSVCMVOTOJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: In vitro inhibitory concentration against acetylcholinesterase (AChE) obtained from mouse brain homogenate.
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 363.46, ALogP 2.99, HBA 4, HBD 1, PSA 58.1, QED 0.76
Compound (SMILES): O=C1c2ccccc2NCN1CCC1CCN(Cc2ccccc2)CC1
InChIKey: KXVMGAJDZLDKQI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: In vitro inhibitory concentration against acetylcholinesterase (AChE) obtained from mouse brain homogenate.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 349.48, ALogP 3.81, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): Cc1[nH]c2nc(N)nc(O)c2c1Sc1ccccc1
InChIKey: VWYPIOVWHNNYFB-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: The inhibitory concentration of compound was evaluated on Human Thymidylate synthase
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 272.33, ALogP 2.71, HBA 5, HBD 3, PSA 87.82, QED 0.67
Compound (SMILES): COc1ccc2[nH]c(C(=O)c3cccc(O)c3)cc2c1
InChIKey: QRFPYHLUVHWYOI-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization.
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 267.28, ALogP 3.11, HBA 3, HBD 2, PSA 62.32, QED 0.72
Compound (SMILES): O=C1CP(=O)(O)CC(C(=O)O)N1
InChIKey: FRIFTMOXVJIIHM-UHFFFAOYSA-N
Target: Multifunctional protein CAD (SINGLE PROTEIN), Homo sapiens
UniProt: P27708
Assay: Compound ability to inhibit the catalytic activity of hamster Dihydroorotase (DHOase) expressed in Escherichia coli.
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 193.09, ALogP -1.16, HBA 3, HBD 3, PSA 103.7, QED 0.46
Compound (SMILES): COCCN(CCOC)c1nc(C)nc2c(-c3ccc(Cl)cc3Cl)c(C)nn12
InChIKey: GILJGEAXQQAZHB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-tyrosine-ovine-CRF from human Corticotropin releasing factor receptor 1
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 424.33, ALogP 3.81, HBA 7, HBD 0, PSA 64.78, QED 0.55
Compound (SMILES): CCCCC(CC)Nc1nc(C)nc2c(-c3ccc(Cl)cc3Cl)c(C)nn12
InChIKey: VZUIFDNKBFRDNH-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-tyrosine-ovine-CRF from human Corticotropin releasing factor receptor 1
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 406.36, ALogP 6.1, HBA 5, HBD 1, PSA 55.11, QED 0.52
Compound (SMILES): CCC(CC)Nc1nc(C)nc2c(-c3ccc(Cl)cc3Cl)c(C)nn12
InChIKey: KLPKJSFPRNBGKI-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-tyrosine-ovine-CRF from human Corticotropin releasing factor receptor 1
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 378.31, ALogP 5.32, HBA 5, HBD 1, PSA 55.11, QED 0.65
Compound (SMILES): NC(=O)NS(=O)(=O)c1ccc(N)cc1
InChIKey: WVAKABMNNSMCDK-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 215.23, ALogP -0.37, HBA 4, HBD 3, PSA 115.28, QED 0.58
Compound (SMILES): CN1c2ccccc2C(c2ccccc2F)=NCC1CNC(=O)c1cc2ccccc2[nH]1
InChIKey: DBKVZDRDRZHBQM-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to Cholecystokinin type A receptor in rat pancreas
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 426.5, ALogP 4.39, HBA 3, HBD 2, PSA 60.49, QED 0.51
Compound (SMILES): CN1c2ccccc2C(c2ccccc2F)=NCC1CNC(=O)c1cccnc1
InChIKey: FVEYZXPAKSZZQE-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to Cholecystokinin type A receptor in rat pancreas
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 388.45, ALogP 3.31, HBA 4, HBD 1, PSA 57.59, QED 0.75
Compound (SMILES): O=C1Cc2ccccc2C(=O)N1CCC1CCN(Cc2ccccc2)CC1
InChIKey: NYIRMCGMHBUQGJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: In vitro inhibitory concentration against acetylcholinesterase (AChE) obtained from mouse brain homogenate.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 362.47, ALogP 3.51, HBA 3, HBD 0, PSA 40.62, QED 0.76
Compound (SMILES): c1ccc(CN2CCC(CCN3CCc4ccccc4C3)CC2)cc1
InChIKey: LCMITKKRKVHZDJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: In vitro inhibitory concentration against acetylcholinesterase (AChE) obtained from mouse brain homogenate.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 334.51, ALogP 4.35, HBA 2, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): O=C1c2ccccc2CCN1CCC1CCN(Cc2ccccc2)CC1
InChIKey: BVQFUYUEQBLTCJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: In vitro inhibitory concentration against acetylcholinesterase (AChE) obtained from mouse brain homogenate.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 348.49, ALogP 3.99, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIKey: IJQUBJNCAXIFSK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 618.26, ALogP 5.28, HBA 3, HBD 2, PSA 89.26, QED 0.37
Compound (SMILES): CCP(=O)(CC)[C@@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCCC1
InChIKey: ZFYJXLFEKNODFV-YUAOJYLXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Evaluation of inhibitory activity against human renin. value in parentheses indicate no. of determinations
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 617.81, ALogP 5.61, HBA 5, HBD 4, PSA 124.6, QED 0.18
Compound (SMILES): CCP(=O)(OC)C(O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCCC1
InChIKey: YZFLYZZCBREZPZ-NURRVULESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Evaluation of inhibitory activity against human renin. value in parentheses indicate no. of determinations
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 619.78, ALogP 5.15, HBA 6, HBD 4, PSA 133.83, QED 0.19
Compound (SMILES): O=C([C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCCC2)c1)N1CCCC1
InChIKey: NTEGSSAULYKOQI-VXKWHMMOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibitory activity against prolyl oligopeptidase (POP) from pig brain; value ranges from (21-32)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 466.58, ALogP 2.14, HBA 4, HBD 0, PSA 81.24, QED 0.68
Compound (SMILES): CC(C)(CC(=O)N1CCC[C@H]1C(=O)C1CCCC1)CC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C#N
InChIKey: PEVGIVZSPHBGQR-FKBYEOEOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibition of prolyl oligopeptidase (POP) from pig brain
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 484.64, ALogP 3.05, HBA 5, HBD 0, PSA 101.79, QED 0.55
Compound (SMILES): COc1ccc2[nH]c(C(=O)c3cc(C)ccc3C)cc2c1
InChIKey: WDLJFBBSBGFWPX-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization.
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 279.34, ALogP 4.02, HBA 2, HBD 1, PSA 42.09, QED 0.74
Compound (SMILES): COc1ccc2[nH]c(C(=O)c3ccc(C)cc3)cc2c1
InChIKey: SJTHPXZMHRPJLE-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 265.31, ALogP 3.72, HBA 2, HBD 1, PSA 42.09, QED 0.73
Compound (SMILES): COc1ccc2[nH]c(C(=O)c3ccccc3C)cc2c1
InChIKey: KLCLCXFJTRYMDE-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization.
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 265.31, ALogP 3.72, HBA 2, HBD 1, PSA 42.09, QED 0.73
Compound (SMILES): COc1ccc2[nH]c(C(=O)c3cc(OC)c(OC)c(OC)c3)cc2c1
InChIKey: ZECZIAOXLSRLOP-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization.
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 341.36, ALogP 3.43, HBA 5, HBD 1, PSA 69.78, QED 0.7
Compound (SMILES): CN1C[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C1=O
InChIKey: XRCYVKVHHAWYFR-ZUOKHONESA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: In vitro inhibitory activity against bovine phosphodiesterase 5
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 361.4, ALogP 3.28, HBA 3, HBD 1, PSA 57.8, QED 0.72
Compound (SMILES): CC(=O)N(CCC1CCN(Cc2ccccc2)CC1)c1ccncc1
InChIKey: RDJZUBCTKUBHFU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: In vitro inhibitory concentration against acetylcholinesterase (AChE) obtained from mouse brain homogenate.
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 337.47, ALogP 3.74, HBA 3, HBD 0, PSA 36.44, QED 0.81
Compound (SMILES): CCN(CCC1CCN(Cc2ccccc2)CC1)c1ccccc1
InChIKey: BISRGIBJFWFSKH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: In vitro inhibitory concentration against acetylcholinesterase (AChE) obtained from mouse brain homogenate.
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 322.5, ALogP 4.82, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@H](CC(=O)O)Cc1ccccc1
InChIKey: PGOLWKTUHWHYJS-SFMDGOMNSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125I]CCK-8 to Cholecystokinin type B receptor in the mouse cerebral cortex.
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 557.69, ALogP 5.22, HBA 4, HBD 4, PSA 120.52, QED 0.27
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(CS(=O)(=O)[O-])cc1)NC(C)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.[Na+]
InChIKey: ICPJJEDZYXMUIH-PDDZESAZSA-M
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: The compound was tested for the inhibition of [3H]propionyl specific binding to Cholecystokinin 8 receptor of guinea pig pancreatic membrane
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 1032.19
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/c3cccn3C)oc(=O)c12
InChIKey: KCYKLHNWERQWPY-MLRMMBSGSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human herpesvirus 6A (strain Uganda-1102) (HHV-6 variant A) (Human Blymphotropic virus)
UniProt: P24433
Assay: Inhibitory activity against Varicella Zoster Virus (VZV) protease was determined using quenched fluorescence assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 343.41, ALogP 2.79, HBA 6, HBD 1, PSA 77.13, QED 0.74
Compound (SMILES): COC(=O)C(Cc1cccc(C(=N)N)c1)C(/C=C/c1ccccc1)NC(=O)c1ccc(-c2ccc(OC)c(OC)c2)cc1
InChIKey: AAXSMTSTCQSEEA-LDADJPATSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human Thrombin
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 577.68, ALogP 5.5, HBA 6, HBD 3, PSA 123.73, QED 0.12
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)CC)ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2occ(Cl)c2Cl)cc1
InChIKey: CXWPDUZOJKSECX-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity against angiotensin II (AT2) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a rat mid brain AT2 receptor preparation
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 731.06, ALogP 7.11, HBA 9, HBD 2, PSA 145.3, QED 0.14
Compound (SMILES): CCCCC(=O)Nc1cccc(-n2nc(CCCC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)c4ccccc4Cl)cc3)c2=O)c1C
InChIKey: XTPQCDANUUCNBR-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity against angiotensin II (AT2) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a rat mid brain AT2 receptor preparation
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 714.29, ALogP 7.3, HBA 8, HBD 2, PSA 132.16, QED 0.12
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(C(N)=O)O2)C(C)=CC(C)(C)N3
InChIKey: NAJLTATXAXTVKB-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards progesterone receptor (PR) by displacing [3H]progesterone.
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 350.42, ALogP 3.89, HBA 4, HBD 2, PSA 73.58, QED 0.86
Compound (SMILES): COc1ccc(CNc2nc(NCc3ccc(OC)cc3)c3ncn(C4CCCCC4)c3n2)cc1
InChIKey: ZUZXYJOSNSTJMU-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 472.59, ALogP 5.57, HBA 8, HBD 2, PSA 86.12, QED 0.33
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/c3ccc(Br)o3)oc(=O)c12
InChIKey: YWHDSBFXDCMGEU-DNQSNQRASA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human herpesvirus 6A (strain Uganda-1102) (HHV-6 variant A) (Human Blymphotropic virus)
UniProt: P24433
Assay: Inhibitory activity against Varicella Zoster Virus (VZV) protease was determined using quenched fluorescence assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 409.26, ALogP 3.8, HBA 6, HBD 1, PSA 85.34, QED 0.66
Compound (SMILES): COc1ccc2cccc(C(CO)CNC(C)=O)c2c1
InChIKey: ACRFALLEPRLOAU-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]Iodomelatonin from human MT1 receptor expressed in CHO cell membranes after 120 mins
Measurement: Ki = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 273.33, ALogP 2.06, HBA 3, HBD 2, PSA 58.56, QED 0.88
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(CC(=O)O)O2)C(C)=CC(C)(C)N3
InChIKey: HXGINZRMCUIHOF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards progesterone receptor (PR) by displacing [3H]progesterone.
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 365.43, ALogP 4.88, HBA 4, HBD 2, PSA 67.79, QED 0.81
Compound (SMILES): CC[C@@H]1CC2C[C@@H]3c4[nH]c5ccc(O)cc5c4CCN(C2)C13
InChIKey: RAUCDOKTMDOIPF-NYRFGNLRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: relative affinity against serotonin transporter using RTI-55 as radioligand
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 296.41, ALogP 3.63, HBA 2, HBD 2, PSA 39.26, QED 0.84
Compound (SMILES): CCN1CCc2c(sc3ccccc23)C(c2cccc([N+](=O)[O-])c2)C1
InChIKey: KUJMJVJTQWVBSI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: relative affinity against serotonin transporter using RTI-55 as radioligand
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 352.46, ALogP 4.82, HBA 4, HBD 0, PSA 46.38, QED 0.5
Compound (SMILES): CCNC(=O)Nc1cccc(C(c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1
InChIKey: YWTKOYWBOSNAGR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Antiviral activity against HIV-I infected H9 cells
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 410.51, ALogP 4.69, HBA 4, HBD 3, PSA 91.57, QED 0.67
Compound (SMILES): CCCCCCCCCC(=O)OC(CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: IXQPQADYPIEKQC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against Serotonin transporter (SERT) labelled with [125I]RTI-55 in rat.
Measurement: Ki = 1.73 nM (pChEMBL 8.760000228881836)
Descriptors: MW 620.83, ALogP 8.5, HBA 5, HBD 0, PSA 42.01, QED 0.1
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCCC)NC(=O)[C@@H](Cc1ccc(CS(=O)(=O)[O-])cc1)NC(C)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.[Na+]
InChIKey: ICPJJEDZYXMUIH-YVBXOHQISA-M
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: The compound was tested for the inhibition of [3H]propionyl specific binding to Cholecystokinin 8 receptor of guinea pig pancreatic membrane
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1032.19
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCCC)NC(=O)[C@@H](Cc1ccc(OS(=O)(=O)[O-])cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.[Na+]
InChIKey: HJSQTFAEDKLUPO-YVBXOHQISA-M
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: The compound was tested for the inhibition of [3H]propionyl specific binding to Cholecystokinin 8 receptor of guinea pig pancreatic membrane
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 1092.24
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)[C@@H](NCc1ccccc1)c1ccccc1)CC2
InChIKey: LSYOVSRREGYGSH-VWLOTQADSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibitory concentration against human orexin-2 receptor (hOX2R)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.52, ALogP 4.12, HBA 4, HBD 1, PSA 50.8, QED 0.63
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)C(NCc1ccccc1)C(C)C)CC2
InChIKey: TYMVLXMAQCKCQG-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibitory concentration against human orexin-2 receptor (hOX2R)
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 382.5, ALogP 3.4, HBA 4, HBD 1, PSA 50.8, QED 0.8
Compound (SMILES): COC(=O)C(Cc1cccc(C(=N)N)c1)C(/C=C/c1ccccc1)NC(=O)c1ccc(-c2ccc(OC)cc2OC)cc1
InChIKey: YUSXAXXYSSHTFP-XDHOZWIPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human Thrombin
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 577.68, ALogP 5.5, HBA 6, HBD 3, PSA 123.73, QED 0.12
Compound (SMILES): COC(=O)C(Cc1cccc(C(=N)N)c1)C(/C=C/c1ccccc1)NC(=O)c1ccc(-c2ccc(OC)cc2)cc1
InChIKey: GUMNUIVKTFMZDK-RGVLZGJSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human Thrombin
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 547.66, ALogP 5.49, HBA 5, HBD 3, PSA 114.5, QED 0.13
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4ccc(N(C)C)cc4)cc3c2OCCC2CCCCN2)c1.O=C(O)C(F)(F)F
InChIKey: BNQBPPZAPHYZNI-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibition of GnRH-stimulated phosphatidyl inositol hydrolysis in CHO cells stably expressing gonadotropin-releasing hormone receptor.
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 573.14, ALogP 7.11, HBA 6, HBD 3, PSA 86.72, QED 0.21
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4cc(C)ncn4)cc3c2OCCC2CCCCN2)c1.O=C(O)C(F)(F)F
InChIKey: ZGNGERRELWGUEN-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibition of GnRH-stimulated phosphatidyl inositol hydrolysis in CHO cells stably expressing gonadotropin-releasing hormone receptor.
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 546.07, ALogP 6.14, HBA 7, HBD 3, PSA 109.26, QED 0.26
Compound (SMILES): CN(C)CCN1CCc2ccccc21
InChIKey: BNAWSOWKSSIPGW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 190.29, ALogP 1.61, HBA 2, HBD 0, PSA 6.48, QED 0.71
Compound (SMILES): C#CCC1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: LTVDMZKEGDEQLE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards progesterone receptor (PR) by displacing [3H]progesterone.
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 345.44, ALogP 5.43, HBA 3, HBD 1, PSA 30.49, QED 0.74
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)C(NCC1CCCCC1)C(C)(C)C)CC2
InChIKey: LINUTILUQQLJPE-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibitory concentration against human orexin-2 receptor (hOX2R)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.58, ALogP 4.17, HBA 4, HBD 1, PSA 50.8, QED 0.78
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4cc(C)ns4)cc3c2OCCC2CCCCN2)c1.O=C(O)C(F)(F)F
InChIKey: SKRDGJMASJEACU-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibition of GnRH-stimulated phosphatidyl inositol hydrolysis in CHO cells stably expressing gonadotropin-releasing hormone receptor.
Measurement: IC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 551.11, ALogP 6.81, HBA 7, HBD 3, PSA 96.37, QED 0.23
Compound (SMILES): COc1ccc2c(CCN)c[nH]c2c1
InChIKey: VOCGEKMEZOPDFP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Induction of 5-HTT-mediated 5-HT release in rat brain synaptosomes by [3H]5-HT release assay
Measurement: EC50 = 53.8 nM (pChEMBL 7.269999980926514)
Descriptors: MW 190.25, ALogP 1.68, HBA 2, HBD 2, PSA 51.04, QED 0.77
Compound (SMILES): COc1cccc2[nH]cc(CCN)c12
InChIKey: WMBARRJMPVVQEZ-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Induction of NET-mediated norepinephrine release in rat brain synaptosomes by [3H]NE release assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 190.25, ALogP 1.68, HBA 2, HBD 2, PSA 51.04, QED 0.77
Compound (SMILES): C=CCCC1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: HCASQQRVVZESNK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards progesterone receptor (PR) by displacing [3H]progesterone.
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 361.49, ALogP 6.37, HBA 3, HBD 1, PSA 30.49, QED 0.64
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1cccc(NC(=O)[C@@H](N)CC(=O)O)c1
InChIKey: FQLSJBIFAGFAMH-FCHUYYIVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Compound was tested for the binding affinity and selectivity by competitive inhibition of radioligands on opioid Mu receptor in guinea pig brain membranes
Measurement: Ki = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 521.45, ALogP 3.57, HBA 5, HBD 3, PSA 115.97, QED 0.44
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC1(CO)CCCCC1
InChIKey: ROPMBNKPMSFMNA-NQDKFOQASA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibitory concentration against radioligand [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type A receptor in the rat pancreas
Measurement: IC50 = 1509 nM (pChEMBL 5.820000171661377)
Descriptors: MW 507.68, ALogP 4.83, HBA 4, HBD 4, PSA 103.45, QED 0.43
Compound (SMILES): CN(C)CCNc1c2ccc(NC(=O)CCN3CCCC3)cc2nc2ccc(NC(=O)CCN3CCCC3)cc12
InChIKey: PKBAKDUMOHGJSC-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against human telomerase
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 545.73, ALogP 4.21, HBA 7, HBD 3, PSA 92.84, QED 0.29
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)C(C)C)ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1
InChIKey: XZMVAZYBOILBEK-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity against angiotensin II (AT2) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a rat mid brain AT2 receptor preparation
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 720.68, ALogP 7.11, HBA 8, HBD 2, PSA 132.16, QED 0.14
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)C(NCCCc1ccccc1)C(C)(C)C)CC2
InChIKey: BKDJKRNDJKWZFN-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibitory concentration against human orexin-2 receptor (hOX2R)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.59, ALogP 4.23, HBA 4, HBD 1, PSA 50.8, QED 0.64
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)[C@@H](NCc1cccnc1)C(C)(C)C)CC2
InChIKey: NZIZHJZCAHXLKW-OAQYLSRUSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibitory concentration against human orexin-2 receptor (hOX2R)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 397.52, ALogP 3.19, HBA 5, HBD 1, PSA 63.69, QED 0.81
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)[O-])cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.[Na+]
InChIKey: HJSQTFAEDKLUPO-PDDZESAZSA-M
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Ability to displace 1 nM [3H]pCCK-8 from rat Cholecystokinin type B receptor stably expressing in CHO cells
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 1092.24
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(C)C)C(N)=O
InChIKey: GDBREXONAMPGBA-FJCMUPJRSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Agonist activity at NK3R (unknown origin) transfected in CHO cells assessed as calcium influx at 10 mM
Measurement: EC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 1335.55
Compound (SMILES): CC1=C(Sc2ccncc2)C2C(=O)NC(N)=NC2N1
InChIKey: DRUJUIJESUAWRA-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibitory activity against thymidylate Synthase from Lactobacillus casei
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 275.34, ALogP 0.4, HBA 6, HBD 3, PSA 92.4, QED 0.73
Compound (SMILES): COC(=O)C(Cc1cccc(C(=N)N)c1)C(/C=C/c1ccccc1)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: CIJBLVOZDMZNJK-HMMYKYKNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human Thrombin
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 517.63, ALogP 5.48, HBA 4, HBD 3, PSA 105.27, QED 0.15
Compound (SMILES): COc1ccc(C2NC(=O)c3ccccc3N2)cc1
InChIKey: YYTAMNASXHFOKH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 254.29, ALogP 2.55, HBA 3, HBD 2, PSA 50.36, QED 0.87
Compound (SMILES): OC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: GOGXKAKIFSWUSO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Sigma opioid receptor type 2 affinity in rat liver by employing [3H]ditolylguanidine as radioligand
Measurement: Ki = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 309.41, ALogP 3.07, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)[C@H](Cc1ccccc1)NCc1ccccc1)CC2
InChIKey: SSNHBJGTVJIWTN-DEOSSOPVSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibitory concentration against human orexin-2 receptor (hOX2R)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.55, ALogP 3.99, HBA 4, HBD 1, PSA 50.8, QED 0.59
Compound (SMILES): COc1cc(C(=O)O)ccc1Cc1cn(C(c2ccccc2)c2ccccc2)c2ccc([N+](=O)[O-])cc12
InChIKey: XKTFIRAURSDPJW-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibitory concentration against LTB4 receptor determined in human neutrophils PMN assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 492.53, ALogP 6.48, HBA 5, HBD 1, PSA 94.6, QED 0.2
Compound (SMILES): CCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Cl)cc3)N2C1=O
InChIKey: YJSCMXUGMNUEOB-TZIWHRDSSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibitory activity against bovine PDE5 (phosphodiesterase-5).
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 407.9, ALogP 4.9, HBA 2, HBD 1, PSA 56.41, QED 0.63
Compound (SMILES): CCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3cccc(Cl)c3)N2C1=O
InChIKey: OOXINTWWKKLTIQ-CTNGQTDRSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibitory activity against bovine PDE5 (phosphodiesterase-5).
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 407.9, ALogP 4.9, HBA 2, HBD 1, PSA 56.41, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3[nH]cnc3C[C@@H]2C(=O)NO)cc1
InChIKey: UNRFEBNSHUZKHJ-CYBMUJFWSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 352.37, ALogP 0.04, HBA 6, HBD 3, PSA 124.62, QED 0.53
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCC#N)c1
InChIKey: SWPXTIFAGIZWNX-QHCPKHFHSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against recombinant human cathepsin B (cat B) expressed in baculovirus.
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 411.51, ALogP 3.49, HBA 3, HBD 2, PSA 81.99, QED 0.56
Compound (SMILES): O=C(NCc1csc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)NO)c1)c1ccccc1
InChIKey: IMRWXXAPWNPDGA-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 471.56, ALogP 2.3, HBA 6, HBD 3, PSA 115.81, QED 0.38
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)C(=O)O)cc1
InChIKey: GEFPLKDZRKGIKM-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 375.4, ALogP 1.46, HBA 5, HBD 1, PSA 100.98, QED 0.79
Compound (SMILES): COc1ccc(-c2nc(O)c3ccccc3n2)cc1OC
InChIKey: QZYGERCWCIKOGH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]NECA from Sprague-Dawley rat striatal membrane A2A adenosine receptor by scintillation counting analysis
Measurement: Ki = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 282.3, ALogP 3.02, HBA 5, HBD 1, PSA 64.47, QED 0.8
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@@H]1CCCC[C@H]1O
InChIKey: YKZVFJYBIIABAI-UOPQRGOTSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibitory concentration against radioligand [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type A receptor in the rat pancreas
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 493.65, ALogP 4.44, HBA 4, HBD 4, PSA 103.45, QED 0.48
Compound (SMILES): CC1CCCCC1NC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3
InChIKey: KPCQGKBAMIZDQX-DLWDNQHBSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibitory concentration against radioligand [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type A receptor in the rat pancreas
Measurement: IC50 = 2784 nM (pChEMBL 5.550000190734863)
Descriptors: MW 491.68, ALogP 5.71, HBA 3, HBD 3, PSA 83.22, QED 0.48
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC1CCCCC1C#N
InChIKey: UEDJDHSUPQGEBR-DLWDNQHBSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibitory concentration against radioligand [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type A receptor in the rat pancreas
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 502.66, ALogP 5.22, HBA 4, HBD 3, PSA 107.01, QED 0.5
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(CCO)O2)C(C)=CC(C)(C)N3
InChIKey: FYMNMBTVULTQNM-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards progesterone receptor (PR) by displacing [3H]progesterone.
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 351.45, ALogP 4.79, HBA 4, HBD 2, PSA 50.72, QED 0.84
Compound (SMILES): CN(c1ccc2ccccc2c1)c1ccc2nc(N)nc(N)c2n1
InChIKey: RNUDCJLFNJKMQC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase(DHFR) from rat liver
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 316.37, ALogP 3.11, HBA 6, HBD 2, PSA 93.95, QED 0.59
Compound (SMILES): COc1cc(N(C)c2ccc3nc(N)nc(N)c3n2)cc(OC)c1OC
InChIKey: YGPLIGVCDZHBTH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 356.39, ALogP 1.98, HBA 9, HBD 2, PSA 121.64, QED 0.71
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)NO)c1)c1ccccc1O
InChIKey: JROHDXNIWULULC-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 467.5, ALogP 2.27, HBA 6, HBD 4, PSA 136.04, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3cc(NC(=O)OC(C)(C)C)ccc3CC2C(=O)NO)cc1
InChIKey: PBJWRLBRUGJQMR-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 477.54, ALogP 2.66, HBA 7, HBD 3, PSA 134.27, QED 0.45
Compound (SMILES): N[C@@H](Cn1c2c(c(=O)[nH]c1=O)CCC2)C(=O)O
InChIKey: VSGUEKZRMJVQOH-LURJTMIESA-N
Target: Glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19492
Assay: Displacement of (R,S)-[5-methyl-3H]AMPA from rat recombinant flop iGluR3 expressed in Sf9 cells
Measurement: Ki = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 239.23, ALogP -1.56, HBA 5, HBD 3, PSA 118.18, QED 0.59
Compound (SMILES): Nc1nc(N)c2nc(Nc3ccccc3)ccc2n1
InChIKey: LKOOXGFMGXIJFK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Pneumocystis carinii
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 252.28, ALogP 1.93, HBA 6, HBD 3, PSA 102.74, QED 0.64
Compound (SMILES): O=C(c1ccccc1)c1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)NO)cc1
InChIKey: KVMNMFKBWZIOKY-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 436.49, ALogP 2.54, HBA 5, HBD 2, PSA 103.78, QED 0.36
Compound (SMILES): C/C=C\C1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: UPXAYCYCDXAKMG-VURMDHGXSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards progesterone receptor (PR) by displacing [3H]progesterone.
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 347.46, ALogP 5.98, HBA 3, HBD 1, PSA 30.49, QED 0.68
Compound (SMILES): COc1ccc(-c2nc(O)c3ccccc3n2)cc1
InChIKey: HETSSARHFAGODR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 252.27, ALogP 3.01, HBA 4, HBD 1, PSA 55.24, QED 0.76