lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=Cc1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: BBFJODMCHICIAA-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of Bovine milk XO using xanthine as substrate assessed as decrease in uric acid level measured after 1 to 5 mins by spectrophotometric analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 183.12, ALogP 0.82, HBA 5, HBD 2, PSA 100.67, QED 0.31
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCc2sccc2-c2ccc(C)c(COc3cccc4ccc(C)nc34)c2C)cc1
InChIKey: GEDBHIQVLMPYSQ-SFQUDFHCSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of the specific binding of [3H]BK to human recombinant Bradykinin receptor B2 expressed in CHO cells.
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 575.73, ALogP 7.16, HBA 5, HBD 2, PSA 80.32, QED 0.18
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(OC)c(COc3cccc4ccc(C)nc34)c2OC)cc1
InChIKey: GQOBRKVINZPHJP-LDADJPATSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of the specific binding of [3H]BK to human recombinant Bradykinin receptor B2 expressed in CHO cells.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 582.66, ALogP 4.29, HBA 7, HBD 2, PSA 119.09, QED 0.25
Compound (SMILES): NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)c1
InChIKey: GKUQPTRRGQRECK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 609.47, ALogP 3.3, HBA 6, HBD 3, PSA 152.5, QED 0.37
Compound (SMILES): c1ccc(-c2cc(-c3ccccc3)n3c2CCC3)cc1
InChIKey: ACTKECOOJAVUPF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition against prostaglandin G/H synthase 1 from mouse resident macrophages
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 259.35, ALogP 4.77, HBA 1, HBD 0, PSA 4.93, QED 0.62
Compound (SMILES): c1ccc(-c2sc(-c3ccccc3)c3ccccc23)cc1
InChIKey: RQXSNTYLVXFUAA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition against prostaglandin G/H synthase 1 from mouse resident macrophages
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 286.4, ALogP 6.24, HBA 1, HBD 0, PSA 0, QED 0.41
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)Nc2cccc(-c3ccc(C)c(COc4cccc5ccc(C)nc45)c3C)c2)cc1
InChIKey: XMDXROAVWADOAA-HMMYKYKNSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of the specific binding of [3H]BK to human recombinant Bradykinin receptor B2 expressed in CHO cells.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 555.68, ALogP 7.42, HBA 4, HBD 2, PSA 80.32, QED 0.2
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCc2ccccc2-c2ccc(C)c(COc3cccc4ccc(C)nc34)c2C)cc1
InChIKey: AFUNWCBOHPULNY-LTGZKZEYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of the specific binding of [3H]BK to human recombinant Bradykinin receptor B2 expressed in CHO cells.
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 569.71, ALogP 7.1, HBA 4, HBD 2, PSA 80.32, QED 0.19
Compound (SMILES): CC1CCCc2ccc(/C=C/c3cccc([C@@H](CCc4ccccc4C(C)(C)O)SCC4(CC(=O)O)CC4)c3)nc21
InChIKey: DUCNKECWDRIBHL-YCYFMJLASA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibition of LTD4-induced increase of calcium level treated 30 mins before LTD4 challenge
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 569.81, ALogP 8.58, HBA 4, HBD 2, PSA 70.42, QED 0.23
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3cc(F)c(F)c(F)c3)CCC2)cc1
InChIKey: GHCHZMHSALGQFQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibition of prostaglandin G/H synthase 1.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.38, ALogP 4.6, HBA 2, HBD 0, PSA 34.14, QED 0.76
Compound (SMILES): C=C(COc1ccc2c3c1O[C@H]1[C@H](OCC(=C)C(=O)OC)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C(=O)OC
InChIKey: GVEQIUQAUJPICN-LPBXJGNBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of opioid receptor kappa by displacing 0.5 nM [3H]bremazocine in guinea pig brain membrane
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 539.63, ALogP 2.47, HBA 9, HBD 1, PSA 103.76, QED 0.35
Compound (SMILES): CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: DUSHUSLJJMDGTE-ZJPMUUANSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 374.91, ALogP 4.04, HBA 3, HBD 1, PSA 54.37, QED 0.75
Compound (SMILES): Fc1ccc(-c2[nH]c(-c3ccc(F)cc3)c3c2CCCC3)cc1
InChIKey: PWORIKUKVBOCDD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition against prostaglandin G/H synthase 1 from mouse resident macrophages
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 309.36, ALogP 5.51, HBA 0, HBD 1, PSA 15.79, QED 0.64
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCOCC(O)CO
InChIKey: MHROLVDNBHVTMB-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards cannabinoid CB1 receptor in rat brain membrane by displacement of [3H]SR-141,716A
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 364.57, ALogP 5.5, HBA 3, HBD 2, PSA 49.69, QED 0.25
Compound (SMILES): N#Cc1ccc2cc(CN3CCN(c4ccccc4Cl)CC3)[nH]c2c1
InChIKey: WZJWRRMYYXEGFD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2L expressed in CHO cells
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 350.85, ALogP 4.02, HBA 3, HBD 1, PSA 46.06, QED 0.78
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3c(n2)CCCC3)c1
InChIKey: APMBFPQCZFCKCO-CGNAPUSOSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibition of LTD4-induced increase of calcium level treated 30 mins before LTD4 challenge
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 555.78, ALogP 8.02, HBA 4, HBD 2, PSA 70.42, QED 0.24
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(COc2ccccc2OCc2ccc(C(F)(F)P(=O)(O)O)cc2)cc1
InChIKey: HIVGGGVVHSLAJP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibitory activity against Protein tyrosine phosphatase TCPTP.
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 550.33, ALogP 5.3, HBA 4, HBD 4, PSA 133.52, QED 0.2
Compound (SMILES): Cc1ccc(-c2[nH]c(-c3ccc(C)cc3)c3c2CCCC3)cc1
InChIKey: DVVVVMQAOUHTDD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition against prostaglandin G/H synthase 1 from mouse resident macrophages
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 301.43, ALogP 5.84, HBA 0, HBD 1, PSA 15.79, QED 0.61
Compound (SMILES): N#Cc1ccc2[nH]cc(CN3CCN(c4ccccc4)CC3)c2c1
InChIKey: VHPASGHENHNLAW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2L expressed in CHO cells
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 316.41, ALogP 3.36, HBA 3, HBD 1, PSA 46.06, QED 0.81
Compound (SMILES): N#Cc1ccc2[nH]c(CN3CCN(c4ccc(Cl)cc4)CC3)cc2c1
InChIKey: WOELKTNFFNSJSS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2L expressed in CHO cells
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 350.85, ALogP 4.02, HBA 3, HBD 1, PSA 46.06, QED 0.78
Compound (SMILES): CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CC(=O)N2CCOCC2)Cc2ccccc2)OC1=O
InChIKey: PYHRUZFMSNLMDD-BQBSFFJSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin at pH 7.4
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 666.82, ALogP 2.2, HBA 8, HBD 4, PSA 166.19, QED 0.22
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(COc2ccc(OCc3ccc(C(F)(F)P(=O)(O)O)cc3)cc2)cc1
InChIKey: ISVHAWKFOXJXLZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibitory activity against Protein tyrosine phosphatase TCPTP.
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 550.33, ALogP 5.3, HBA 4, HBD 4, PSA 133.52, QED 0.2
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NC/C=C\c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)cc1
InChIKey: HRLBCSJZOFMEKH-BKKLXTLSSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of the specific binding of [3H]BK to human recombinant Bradykinin receptor B2 expressed in CHO cells.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 560.48, ALogP 6.63, HBA 4, HBD 2, PSA 80.32, QED 0.23
Compound (SMILES): CSc1ccc(-c2[nH]c(-c3ccc(SC)cc3)c3c2CCCC3)cc1
InChIKey: JTJGXGHOJPIAFH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition against prostaglandin G/H synthase 1 from mouse resident macrophages
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 365.57, ALogP 6.67, HBA 2, HBD 1, PSA 15.79, QED 0.52
Compound (SMILES): Cc1cc2c3ccccc3nc-2c[nH]1
InChIKey: IBOAPZOUHUJFKH-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P20236
Assay: Binding affinity for rat GABA-A receptor alpha-3-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 182.23, ALogP 2.98, HBA 1, HBD 1, PSA 28.68, QED 0.57
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(COc2cccc(OCc3ccc(C(F)(F)P(=O)(O)O)cc3)c2)cc1
InChIKey: SOHGLUNYGSGUIP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibitory activity against Protein tyrosine phosphatase TCPTP.
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 550.33, ALogP 5.3, HBA 4, HBD 4, PSA 133.52, QED 0.2
Compound (SMILES): C=C(COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314)C(=O)OC
InChIKey: FTRIZKVBFWUOML-JJJJLYANSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of opioid receptor kappa by displacing 0.5 nM [3H]bremazocine in guinea pig brain membrane
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 399.44, ALogP 1.15, HBA 7, HBD 1, PSA 85.3, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2cnn3ccccc23)CC1
InChIKey: OLKYYLJXZLWORJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human Dopamine receptor D2 (long) by [3H]- spiperone displacement.
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 393.49, ALogP 2.29, HBA 6, HBD 1, PSA 62.11, QED 0.62
Compound (SMILES): COc1ccccc1N1CCN(CCCCCNC(=O)c2cnn3ccccc23)CC1
InChIKey: KQJHXQUMRFPEBH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human Dopamine receptor D2 (long) by [3H]- spiperone displacement.
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 421.55, ALogP 3.07, HBA 6, HBD 1, PSA 62.11, QED 0.54
Compound (SMILES): N#Cc1ccc2[nH]cc(CN3CCN(c4ccc(Cl)c(Cl)c4)CC3)c2c1
InChIKey: LLMBUJCYVGLEBH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2L expressed in CHO cells
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 385.3, ALogP 4.67, HBA 3, HBD 1, PSA 46.06, QED 0.71
Compound (SMILES): N#Cc1ccc2[nH]c(CN3CCN(c4ccc(Cl)c(Cl)c4)CC3)cc2c1
InChIKey: PSGJGQIYXBOEED-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2L expressed in CHO cells
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 385.3, ALogP 4.67, HBA 3, HBD 1, PSA 46.06, QED 0.71
Compound (SMILES): N#Cc1ccc2cc(CN3CCN(c4ccc(Cl)c(Cl)c4)CC3)[nH]c2c1
InChIKey: QHTTYYWWULUJBN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2L expressed in CHO cells
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 385.3, ALogP 4.67, HBA 3, HBD 1, PSA 46.06, QED 0.71
Compound (SMILES): N#Cc1ccc2[nH]c(CN3CCN(c4ccccc4Cl)CC3)cc2c1
InChIKey: RALJYNLSBJABSL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2L expressed in CHO cells
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 350.85, ALogP 4.02, HBA 3, HBD 1, PSA 46.06, QED 0.78
Compound (SMILES): N#Cc1ccc2[nH]c(CN3CCN(c4ccccc4)CC3)cc2c1
InChIKey: TWVIJESEEXGVPP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2L expressed in CHO cells
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 316.41, ALogP 3.36, HBA 3, HBD 1, PSA 46.06, QED 0.81
Compound (SMILES): CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cccs2)NC(=O)[C@@H](CC(=O)N2CCOCC2)Cc2ccccc2)OC1=O
InChIKey: HBNQGHTYKIVMHO-QCZWDIFZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was evaluated for the inhibitory concentration against human plasma renin at pH 7.4
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 682.88, ALogP 3.54, HBA 8, HBD 3, PSA 137.51, QED 0.26
Compound (SMILES): OB(O)c1ccc2ccccc2c1
InChIKey: KPTRDYONBVUWPD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 171.99
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3c(n2)CSC3)c1
InChIKey: IISZUJHNGQJOEV-SZNWCZRISA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibition of LTD4-induced increase of calcium level treated 30 mins before LTD4 challenge
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 559.8, ALogP 7.89, HBA 5, HBD 2, PSA 70.42, QED 0.24
Compound (SMILES): CS(=O)(=O)Nn1c(-c2ccccc2)c2c(c1-c1ccccc1)CCCC2
InChIKey: KTDUKAXOEWHEQX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition against prostaglandin G/H synthase 1 from mouse resident macrophages
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 366.49, ALogP 4.2, HBA 3, HBD 1, PSA 51.1, QED 0.75
Compound (SMILES): N#Cc1ccc2cc(CN3CCN(c4ccccc4)CC3)[nH]c2c1
InChIKey: MAVGNSNQMXBEHU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2L expressed in CHO cells
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 316.41, ALogP 3.36, HBA 3, HBD 1, PSA 46.06, QED 0.81
Compound (SMILES): N#Cc1ccc2[nH]c(CN3CCN(c4ccc(F)cc4)CC3)cc2c1
InChIKey: VEYSGMPQWOSGTB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2L expressed in CHO cells
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 334.4, ALogP 3.5, HBA 3, HBD 1, PSA 46.06, QED 0.8
Compound (SMILES): c1ccc(-c2cc3n(c2-c2ccccc2)CCC3)cc1
InChIKey: AXOJZLBQPIRCQB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition against prostaglandin G/H synthase 1 from mouse resident macrophages
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 259.35, ALogP 4.77, HBA 1, HBD 0, PSA 4.93, QED 0.62
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3c(n2)CCC3)c1
InChIKey: YPGHWRLRDCDOMY-ILZHQVLHSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibition of LTD4-induced increase of calcium level treated 30 mins before LTD4 challenge
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 541.76, ALogP 7.63, HBA 4, HBD 2, PSA 70.42, QED 0.25
Compound (SMILES): OC(CN(Cc1ccc(OC(F)(F)F)cc1)c1cccc(F)c1)C(F)(F)F
InChIKey: BGFJNVDXDSGOQQ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 397.29, ALogP 4.65, HBA 3, HBD 1, PSA 32.7, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc(/C=C/C(=O)NCC(=O)Nc2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)cn1
InChIKey: NBCISQDBUPJLTO-MDWZMJQESA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of the specific binding of [3H]BK to human recombinant Bradykinin receptor B2 expressed in CHO cells.
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 578.46, ALogP 5.55, HBA 6, HBD 3, PSA 122.31, QED 0.22
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2)cc1
InChIKey: PJWHZRHPRCBCDY-MHWRWJLKSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of the specific binding of [3H]BK to human recombinant Bradykinin receptor B2 expressed in CHO cells.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 557.05, ALogP 4.93, HBA 5, HBD 2, PSA 100.63, QED 0.28
Compound (SMILES): Nn1c(-c2ccccc2)c2c(c1-c1ccccc1)CCCC2
InChIKey: MXZHREAIKLZWIM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition against prostaglandin G/H synthase 1 from mouse resident macrophages
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 288.39, ALogP 4.41, HBA 2, HBD 1, PSA 30.95, QED 0.7
Compound (SMILES): C1=CCc2c(-c3ccccc3)[nH]c(-c3ccccc3)c2C1
InChIKey: BYUWZYHJHNOICB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition against prostaglandin G/H synthase 1 from mouse resident macrophages
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 271.36, ALogP 5, HBA 0, HBD 1, PSA 15.79, QED 0.63
Compound (SMILES): N#Cc1ccc2[nH]cc(CN3CCN(c4ccc(Cl)cc4)CC3)c2c1
InChIKey: HYLGECOKUPPDRN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2L expressed in CHO cells
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 350.85, ALogP 4.02, HBA 3, HBD 1, PSA 46.06, QED 0.78
Compound (SMILES): N#Cc1ccc2[nH]cc(CN3CCN(c4ccc(F)cc4)CC3)c2c1
InChIKey: WSJMJBOZYZWDIK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2L expressed in CHO cells
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 334.4, ALogP 3.5, HBA 3, HBD 1, PSA 46.06, QED 0.8
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)Nc3cccc(B(O)O)c3)cccc12
InChIKey: TYXMKSYBCDTGDU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Compound was tested for its specificity against AmpC beta-lactamase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 370.24
Compound (SMILES): c1ccc(C2NC(c3ccccc3)c3ccccc32)cc1
InChIKey: MNWVQMKBLDPGPW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition against prostaglandin G/H synthase 1 from mouse resident macrophages
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 271.36, ALogP 4.47, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): CC1(C)Cc2ccc(/C=C/c3cccc([C@@H](CCc4ccccc4C(C)(C)O)SCC4(CC(=O)O)CC4)c3)nc2C1
InChIKey: QCBBZDIVKHHUTB-GYWJEMOSSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibition of LTD4-induced increase of calcium level treated 30 mins before LTD4 challenge
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 569.81, ALogP 8.27, HBA 4, HBD 2, PSA 70.42, QED 0.23
Compound (SMILES): CN1CCC=C(c2nsnc2SCCCCCCCCCSc2nsnc2C2=CCCN(C)C2)C1
InChIKey: OQVYCYWPYVUJHG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonistic activity against M1 muscarinic receptor expressed in A9 L cells.
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 550.89, ALogP 6.44, HBA 10, HBD 0, PSA 58.04, QED 0.2
Compound (SMILES): CN1CCC=C(c2nsnc2SCCCCCCCSc2nsnc2C2=CCCN(C)C2)C1
InChIKey: BOAPENYDEADGEH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonistic activity against M1 muscarinic receptor expressed in A9 L cells.
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 522.84, ALogP 5.66, HBA 10, HBD 0, PSA 58.04, QED 0.26
Compound (SMILES): CN1CCC=C(c2nsnc2SCCCCCCSc2nsnc2C2=CCCN(C)C2)C1
InChIKey: PLWRFLSRPMEPEN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonistic activity against M1 muscarinic receptor expressed in A9 L cells.
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 508.81, ALogP 5.27, HBA 10, HBD 0, PSA 58.04, QED 0.3
Compound (SMILES): COc1cccc([C@H]2O[C@H](CC(=O)N3CCC(CC(=O)O)CC3)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC
InChIKey: HDGUKVZPMPJBFK-LEAFIULHSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase from human hepatoma cells (HepG2)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 603.11, ALogP 4.3, HBA 7, HBD 2, PSA 125.84, QED 0.41
Compound (SMILES): N#Cc1ccc2[nH]cc(CN3CCN(c4ccccc4Cl)CC3)c2c1
InChIKey: SNFLVHDMWFYRRB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2L expressed in CHO cells
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 350.85, ALogP 4.02, HBA 3, HBD 1, PSA 46.06, QED 0.78
Compound (SMILES): CC(C)CCNC(=O)C(=O)C(N)Cc1ccccc1
InChIKey: XAUVMEDLJUGOBV-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Compound was tested for binding affinity towards microsomal aminopeptidase
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 262.35, ALogP 1.29, HBA 3, HBD 2, PSA 72.19, QED 0.73
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCCCCCCCCCCOc2nsnc2C2=CCCN(C)C2)C1
InChIKey: KPOCXUHWXCPBCD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonistic activity against M1 muscarinic receptor expressed in A9 L cells.
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 560.83, ALogP 6.19, HBA 10, HBD 0, PSA 76.5, QED 0.21
Compound (SMILES): CN1CCC=C(c2nsnc2SCCCCCCCCCCCSc2nsnc2C2=CCCN(C)C2)C1
InChIKey: WUKXZOCQXYQOQX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonistic activity against M1 muscarinic receptor expressed in A9 L cells.
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 578.94, ALogP 7.22, HBA 10, HBD 0, PSA 58.04, QED 0.15
Compound (SMILES): CN1CCC=C(c2nsnc2SCCCCCCCCCCSc2nsnc2C2=CCCN(C)C2)C1
InChIKey: JHSRAFIAXWJDEF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonistic activity against M1 muscarinic receptor expressed in A9 L cells.
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 564.92, ALogP 6.83, HBA 10, HBD 0, PSA 58.04, QED 0.17
Compound (SMILES): CN1CCC=C(c2nsnc2SCCCCCSc2nsnc2C2=CCCN(C)C2)C1
InChIKey: KNPRSBGYHUWXQJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonistic activity against M1 muscarinic receptor expressed in A9 L cells.
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 494.78, ALogP 4.88, HBA 10, HBD 0, PSA 58.04, QED 0.34
Compound (SMILES): CN1CCC=C(c2nsnc2SCCCCSc2nsnc2C2=CCCN(C)C2)C1
InChIKey: FZJWOIXDECHTKC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonistic activity against M1 muscarinic receptor expressed in A9 L cells.
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 480.75, ALogP 4.49, HBA 10, HBD 0, PSA 58.04, QED 0.38
Compound (SMILES): Cc1ccc(B(O)O)cc1
InChIKey: BIWQNIMLAISTBV-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of Candida albicans recombinant Carbonic anhydrase pre-incubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 135.96
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCCCC2C(=O)NO)cc1
InChIKey: HXAROWWJPCDNRW-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 328.39, ALogP 1.13, HBA 5, HBD 2, PSA 95.94, QED 0.64
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCS(=O)(=O)CC2C(=O)NO)cc1
InChIKey: MIWJQVMHJSFHGV-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3.
Measurement: IC50 = 737 nM (pChEMBL 6.130000114440918)
Descriptors: MW 364.4, ALogP -1.01, HBA 7, HBD 2, PSA 130.08, QED 0.52
Compound (SMILES): CC(C)C[C@H](N)C(=O)CC(Cc1ccccc1)C(=O)O
InChIKey: SGMZGZICZKFASN-KZUDCZAMSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Compound was tested for binding affinity towards microsomal aminopeptidase; Kis was reported
Measurement: Ki = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 277.36, ALogP 2.26, HBA 3, HBD 2, PSA 80.39, QED 0.76
Compound (SMILES): CN1CCC=C(c2nsnc2SCCCCCCCCCCCCSc2nsnc2C2=CCCN(C)C2)C1
InChIKey: ZQCPQPVEHGBNPZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonistic activity against M1 muscarinic receptor expressed in A9 L cells.
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 592.97, ALogP 7.61, HBA 10, HBD 0, PSA 58.04, QED 0.14
Compound (SMILES): CN1CCC=C(c2nsnc2SCCCCCCCCSc2nsnc2C2=CCCN(C)C2)C1
InChIKey: SACCLAHUORGRHA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonistic activity against M1 muscarinic receptor expressed in A9 L cells.
Measurement: EC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 536.86, ALogP 6.05, HBA 10, HBD 0, PSA 58.04, QED 0.23
Compound (SMILES): Fc1ccc(-c2[nH]c(-c3ccc(F)cc3)c3c2C2CCC3CC2)cc1
InChIKey: PJFSTCAIAQWJBR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition against prostaglandin G/H synthase 1 from mouse resident macrophages
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 335.4, ALogP 6.38, HBA 0, HBD 1, PSA 15.79, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2C(=O)NO)cc1
InChIKey: SSVAOOCBANMUMS-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3.
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 316.34, ALogP -0.41, HBA 6, HBD 2, PSA 105.17, QED 0.58
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(Br)c1
InChIKey: VGPAAQGVBUVQBT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 697.16, ALogP 6.04, HBA 3, HBD 2, PSA 89.26, QED 0.31
Compound (SMILES): Cc1csc2c1-n1cccc1/C2=N/OCCN(C)C
InChIKey: BOHGZALGHLQJNA-QINSGFPZSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Compound was tested for binding affinity against 5-hydroxytryptamine 1B receptor
Measurement: IC50 = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 275.38, ALogP 2.49, HBA 5, HBD 0, PSA 29.76, QED 0.54
Compound (SMILES): OB(O)c1ccc(Cl)s1
InChIKey: JFCLNCVCDFUJPO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Compound was tested for its specificity against AmpC beta-lactamase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 162.41
Compound (SMILES): N=C(N)NCCNS(=O)(=O)c1cccc2cnccc12
InChIKey: MZNDNBFMSVMUCX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 293.35, ALogP 0, HBA 4, HBD 4, PSA 120.96, QED 0.35
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCCCCCCCCOc2nsnc2C2=CCCN(C)C2)C1
InChIKey: MKZMTRBKMXDHRV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity against M4 muscarinic receptor expressed in RBL-2H3 Mast cells.
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 532.78, ALogP 5.41, HBA 10, HBD 0, PSA 76.5, QED 0.28
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCCCCCCCOc2nsnc2C2=CCCN(C)C2)C1
InChIKey: INEDRTXKDAPQKU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonistic activity against M1 muscarinic receptor expressed in A9 L cells.
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 518.75, ALogP 5.02, HBA 10, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccn3n2)CC1
InChIKey: MBSIGRZACGJWRM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human Dopamine receptor D2 (long) by [3H]- spiperone displacement.
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 407.52, ALogP 2.68, HBA 6, HBD 1, PSA 62.11, QED 0.58
Compound (SMILES): c1ccc(-c2[nH]c(-c3ccccc3)c3c2C2CCC3CC2)cc1
InChIKey: XSQIFOBXHQHFTI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition against prostaglandin G/H synthase 1 from mouse resident macrophages
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 299.42, ALogP 6.1, HBA 0, HBD 1, PSA 15.79, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc(-c2[nH]c(-c3ccc(S(C)(=O)=O)cc3)c3c2C2CCC3C2)cc1
InChIKey: VXEYXROSIMOFIS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse macrophage COX2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 441.57, ALogP 4.52, HBA 4, HBD 1, PSA 84.07, QED 0.65
Compound (SMILES): CC(C)CCNC(=O)C(=O)[C@@H](N)CC(C)C
InChIKey: UMFZPDYJEBDCBD-JTQLQIEISA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Compound was tested for binding affinity towards microsomal aminopeptidase
Measurement: Ki = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 228.34, ALogP 1.09, HBA 3, HBD 2, PSA 72.19, QED 0.64
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCCCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: AKNDZTHCJLFZCF-HNNXBMFYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against gelatinase-A (matrix metalloprotease-2).
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 402.54, ALogP 2.26, HBA 6, HBD 2, PSA 95.94, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCCC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: TVNINFNNQVBJHI-AWEZNQCLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against gelatinase-A (matrix metalloprotease-2).
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 356.44, ALogP 1.77, HBA 5, HBD 2, PSA 95.94, QED 0.63
Compound (SMILES): COC(=O)C(C)COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: YZZFUHJSMKNVJW-PCMDLLDESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of opioid receptor kappa by displacing 0.5 nM [3H]bremazocine in guinea pig brain membrane
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 441.52, ALogP 2.01, HBA 7, HBD 1, PSA 85.3, QED 0.68
Compound (SMILES): C=C(COc1ccc2c3c1O[C@H]1[C@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C(=O)OC
InChIKey: UKONENWNLPVMFY-SZSHLTAVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of opioid receptor kappa by displacing 0.5 nM [3H]bremazocine in guinea pig brain membrane
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 441.52, ALogP 1.72, HBA 7, HBD 2, PSA 88.46, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(CCCCCNC(=O)c2cc3ccccn3n2)CC1
InChIKey: SFBYKQFVXHFMBA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human Dopamine receptor D2 (long) by [3H]- spiperone displacement.
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 421.55, ALogP 3.07, HBA 6, HBD 1, PSA 62.11, QED 0.54
Compound (SMILES): OB(O)c1cccs1
InChIKey: ARYHTUPFQTUBBG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Compound was tested for its specificity against AmpC beta-lactamase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 127.96
Compound (SMILES): CS(=O)(=O)c1ccc(-c2[nH]c(-c3ccc(F)cc3)c3c2C2CCC3C2)cc1
InChIKey: RWQSFTYBEDOSHS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition against prostaglandin G/H synthase 1 from mouse resident macrophages
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 381.47, ALogP 5.26, HBA 2, HBD 1, PSA 49.93, QED 0.67
Compound (SMILES): Cc1csc(B(O)O)c1
InChIKey: DFUMIZDUIJNUJU-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 141.99
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: KLJKFADUFRSXHN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 394.32, ALogP 2, HBA 3, HBD 2, PSA 89.26, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: MIUKAVUYPCGUGJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 380.29, ALogP 1.96, HBA 3, HBD 2, PSA 89.26, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCS(=O)(=O)C(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: RRETZYBLLSHELY-LBPRGKRZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against gelatinase-A (matrix metalloprotease-2).
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 392.46, ALogP -0.23, HBA 7, HBD 2, PSA 130.08, QED 0.53
Compound (SMILES): Cn1nnc(CC2(C3CCCCC3)CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)[C@H]3Cc4ccccc4CN3)CC2)n1
InChIKey: HKMLEGOMDNGINA-FQLXRVMXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Evaluated for Functional Activity at Melanocortin-4 receptor as effective concentration at 50% maximum CMP accumulation
Measurement: EC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 604.2, ALogP 4.04, HBA 7, HBD 2, PSA 105.04, QED 0.4
Compound (SMILES): C=C(COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C(=O)OC
InChIKey: CLLKOUBFCBEXLC-CKZJNZIISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of opioid receptor kappa by displacing 0.5 nM [3H]bremazocine in guinea pig brain membrane
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 439.51, ALogP 1.93, HBA 7, HBD 1, PSA 85.3, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2cc3ccccn3n2)CC1
InChIKey: LHWCVSFLSQENCZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human Dopamine receptor D2 (long) by [3H]- spiperone displacement.
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 379.46, ALogP 1.89, HBA 6, HBD 1, PSA 62.11, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2cc3ccccn3n2)CC1
InChIKey: UMEFKDHFJIKPGP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human Dopamine receptor D2 (long) by [3H]- spiperone displacement.
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 393.49, ALogP 2.29, HBA 6, HBD 1, PSA 62.11, QED 0.62
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2
InChIKey: SYOKIDBDQMKNDQ-XWTIBIIYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against quiescent cell prolyl peptidase (QPP).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.41, ALogP 1.17, HBA 4, HBD 2, PSA 76.36, QED 0.82
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cnn3ccccc23)CC1
InChIKey: MPDFDNDIHGRXBJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human Dopamine receptor D2 (long) by [3H]- spiperone displacement.
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 407.52, ALogP 2.68, HBA 6, HBD 1, PSA 62.11, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2cnn3ccccc23)CC1
InChIKey: XJGIQRQUJHWFSC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human Dopamine receptor D2 (long) by [3H]- spiperone displacement.
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 379.46, ALogP 1.89, HBA 6, HBD 1, PSA 62.11, QED 0.71
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2cccc(COc3cccc4ccc(C)nc34)c2C)cc1
InChIKey: AFNPYEOPZAKLQY-NBVRZTHBSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of the specific binding of [3H]BK to human recombinant Bradykinin receptor B2 expressed in CHO cells.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 536.63, ALogP 4.58, HBA 5, HBD 2, PSA 100.63, QED 0.31
Compound (SMILES): O=C1NC(=O)C(=Cc2ccc3c(c2)OCO3)C(=O)N1
InChIKey: NSJGTQPGBBWIIQ-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 260.2, ALogP 0.16, HBA 5, HBD 2, PSA 93.73, QED 0.55
Compound (SMILES): O=C(/C=C/c1ccc(CNCCc2c[nH]c3ccccc23)cc1)NO
InChIKey: ZLUZDKXBTNQWOL-MDZDMXLPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by radioligand binding assay
Measurement: IC50 = 27460 nM (pChEMBL 4.559999942779541)
Descriptors: MW 335.41, ALogP 3.02, HBA 3, HBD 4, PSA 77.15, QED 0.23
Compound (SMILES): O=C(Nc1ccccc1)Nc1cccc2ccc(O)cc12
InChIKey: UUAPFBCLZLDKHG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells co-expressing aequorin and CRE-luciferase reporter gene assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 278.31, ALogP 4.19, HBA 2, HBD 3, PSA 61.36, QED 0.66
Compound (SMILES): N#C/C(C(=O)Nc1ccc(CCc2ccccc2)cc1)=C(/O)C1CC1
InChIKey: XRYVXYTZYFZPMZ-VXPUYCOJSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 332.4, ALogP 4.16, HBA 3, HBD 2, PSA 73.12, QED 0.47
Compound (SMILES): N#C/C(C(=O)Nc1ccc(/C=C/c2ccc(Cl)cc2)cc1)=C(/O)C1CC1
InChIKey: YNTMYIJMGKWPBD-VAXMLIIRSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 364.83, ALogP 5.19, HBA 3, HBD 2, PSA 73.12, QED 0.33
Compound (SMILES): O=C1c2ccccc2C(Cc2ccncc2)(Cc2ccncc2)c2ccccc21
InChIKey: KHJFBUUFMUBONL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 376.46, ALogP 4.79, HBA 3, HBD 0, PSA 42.85, QED 0.51
Compound (SMILES): CN(C(=O)c1ccc(NC(=O)/C(C#N)=C(\O)C2CC2)cc1)c1ccc(Cl)cc1
InChIKey: JJWGUUQJWMZRAD-HNENSFHCSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 395.85, ALogP 4.3, HBA 4, HBD 2, PSA 93.43, QED 0.45
Compound (SMILES): Cn1cc(CCNCc2ccc(/C=C/C(=O)NO)cc2)c2ccccc21
InChIKey: AEDUBEGTPWKDCX-ZHACJKMWSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscience. The substrates, Broad Substrate A, and Broad Substrate B, were synthesized and are now available commercially through Perkin Elmer. All the other reagents were purchased from Sigma-Aldrich. Caliper EZ reader II system was used to collect all data. HDAC inhibition assays: Compounds were tested in duplicate in a 12-point dose curve with 3-fold serial dilution starting from 33.33 μM. Purified HDACs were incubated with 2 μM carboxyfluorescein (FAM)-labeled acetylated or trifluoroacetylated peptide substrate (Broad Substrate A and B respectively) and test compound for 60 minutes at room temperature, in HDAC assay buffer that contained 50 mM HEPES (pH 7.4), 100 mM KCl, 0.01% BSA and 0.001% Tween-20. Reactions were terminated by the addition of the known pan HDAC inhibitor LBH-589 (panobinostat) with a final concentration of 1.5 μM. Substrate and product were separated electrophoretically and fluorescence intensity in the substrate and product peaks was determined and analyzed by Labchip EZ Reader. The reactions were performed in duplicate for each sample. IC50 values were automatically calculated by Origin 8 using 4 Parameter Logistic Model. The percent inhibition was plotted against the compound concentration, and the IC50 value was determined from the logistic dose-response curve fitting by Origin 8.0 software.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 349.43, ALogP 3.03, HBA 4, HBD 3, PSA 66.29, QED 0.27
Compound (SMILES): N#C/C(C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1)=C(/O)C1CC1
InChIKey: HEYYCOHMOUDXEF-ZCXUNETKSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 354.79, ALogP 4.82, HBA 4, HBD 2, PSA 82.35, QED 0.46
Compound (SMILES): Cc1cc(NC(=O)/C(C#N)=C(\O)C2CC2)ccc1C(F)(F)C(F)(F)F
InChIKey: WUEBRCLYYHQDKK-QBFSEMIESA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 360.28, ALogP 4.33, HBA 3, HBD 2, PSA 73.12, QED 0.36
Compound (SMILES): N#C/C(C(=O)Nc1ccc(C#Cc2ccc(Cl)cc2)cc1)=C(/O)C1CC1
InChIKey: DBQFDZGBJMDIGH-VXPUYCOJSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 362.82, ALogP 4.42, HBA 3, HBD 2, PSA 73.12, QED 0.37
Compound (SMILES): CC(C)Oc1c(C(N)=O)sc2ccc(O)cc12
InChIKey: KZXZTPXNSYQTLG-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Tested for inhibition of ICAM expression by ELISA at the dose of 30 uM
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 251.31, ALogP 2.49, HBA 4, HBD 2, PSA 72.55, QED 0.88
Compound (SMILES): COc1cccc2c(OC(C)C)c(C(N)=O)sc12
InChIKey: SVQZNMPFNZJHDD-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Tested for inhibition of ICAM expression by ELISA at the dose of 30 uM
Measurement: IC50 < 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 265.33, ALogP 2.8, HBA 4, HBD 1, PSA 61.55, QED 0.92
Compound (SMILES): N#C/C(C(=O)Nc1ccc(C(=O)c2ccc(Cl)cc2)cc1)=C(/O)C1CC1
InChIKey: XFBONBVMCONRIC-ZPHPHTNESA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 366.8, ALogP 4.26, HBA 4, HBD 2, PSA 90.19, QED 0.36
Compound (SMILES): CCn1c(=O)ccc2cnc(Nc3ccccc3)nc21
InChIKey: WSZLNFZLFQJSAJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin E
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 266.3, ALogP 2.56, HBA 5, HBD 1, PSA 59.81, QED 0.79
Compound (SMILES): OB(O)c1ccc(C(F)(F)F)cc1
InChIKey: ALMFIOZYDASRRC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Wistar rat brain FAAH assessed as [3H]arachidonoylethanolamide hydrolysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 189.93