lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)CC(=O)c2ccc(C#Cc3ccccn3)nc2C1
InChIKey: SCPSZEPCKKTLAC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from rat mGluR5
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 276.34, ALogP 3.03, HBA 3, HBD 0, PSA 42.85, QED 0.69
Compound (SMILES): COC1CCCc2nc(C#Cc3ccccc3)ccc21
InChIKey: URYKVGDLNWXYAE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from rat mGluR5
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 263.34, ALogP 3.51, HBA 2, HBD 0, PSA 22.12, QED 0.73
Compound (SMILES): CC1(C)CCc2nc(C#Cc3ccccc3)ccc2C1=O
InChIKey: GXHZJFOEDFUGMK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in CHO cells assessed as inhibition of L-quisqualate-induced intracellular cAMP accumulation treated 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 275.35, ALogP 3.64, HBA 2, HBD 0, PSA 29.96, QED 0.69
Compound (SMILES): CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C
InChIKey: WJOHZNCJWYWUJD-IUGZLZTKSA-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 494.53, ALogP 2.94, HBA 7, HBD 1, PSA 99.13, QED 0.6
Compound (SMILES): CC[C@@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1
InChIKey: MLBHNPAXTLCWTO-VCXVHRGASA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of [3H]GGPP incorporation into recombinant human Ha-RasCVLL by Geranylgeranyl transferase from bovine brain
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 668.86, ALogP 4.85, HBA 8, HBD 3, PSA 140.35, QED 0.14
Compound (SMILES): COc1ccc(C(CCc2ccc(O)cc2OC)c2c(OC)cc(/C=C/c3ccc(O)cc3)cc2OC)cc1
InChIKey: IEXCFHSPKFFVGU-AATRIKPKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 > 36900 nM (pChEMBL 4.433000087738037)
Descriptors: MW 526.63, ALogP 7.07, HBA 6, HBD 2, PSA 77.38, QED 0.2
Compound (SMILES): COc1ccc(C(CCc2ccc(O)cc2OC)c2c(O)cc(OC)cc2/C=C/c2ccc(O)cc2)cc1
InChIKey: XZVDYCHPJWUZFS-QPJJXVBHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 > 39100 nM (pChEMBL 4.4079999923706055)
Descriptors: MW 512.6, ALogP 6.76, HBA 6, HBD 3, PSA 88.38, QED 0.2
Compound (SMILES): COc1cc(O)ccc1CCC(c1ccc(O)cc1)c1c(/C=C/c2ccc(O)cc2)cc(O)cc1OC
InChIKey: BADBXHHJFGZPSY-ZZXKWVIFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 > 40200 nM (pChEMBL 4.395999908447266)
Descriptors: MW 498.58, ALogP 6.46, HBA 6, HBD 4, PSA 99.38, QED 0.2
Compound (SMILES): COc1cc(O)ccc1CCC(c1ccc(O)cc1)c1c(O)cc(O)cc1/C=C/c1ccc(O)cc1
InChIKey: VJKKCVLVWDXUQG-GORDUTHDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 > 41300 nM (pChEMBL 4.383999824523926)
Descriptors: MW 484.55, ALogP 6.16, HBA 6, HBD 5, PSA 110.38, QED 0.19
Compound (SMILES): COc1cc(O)ccc1CCC(c1ccc(O)cc1)c1cc2c(c(C)c1O)O[C@@H](c1ccc(O)cc1)CC2
InChIKey: ZYNHARKRZSKBAU-ZBAATNBSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 > 39100 nM (pChEMBL 4.4079999923706055)
Descriptors: MW 512.6, ALogP 6.66, HBA 6, HBD 4, PSA 99.38, QED 0.22
Compound (SMILES): COc1cc(OC)c(C(CCc2ccc(O)cc2OC)c2ccc(O)cc2)cc1CCC(=O)c1ccc(O)cc1
InChIKey: QFWXEYRQNKRQDH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 > 36900 nM (pChEMBL 4.433000087738037)
Descriptors: MW 542.63, ALogP 6.41, HBA 7, HBD 3, PSA 105.45, QED 0.18
Compound (SMILES): COc1ccc(C(CCc2ccc(O)cc2OC)c2cc(CCC(=O)c3ccc(O)cc3)c(OC)cc2O)cc1
InChIKey: SLJWKFROLINAGW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 > 36900 nM (pChEMBL 4.433000087738037)
Descriptors: MW 542.63, ALogP 6.41, HBA 7, HBD 3, PSA 105.45, QED 0.18
Compound (SMILES): COc1cc(O)c(C(CCc2ccc(O)cc2OC)c2ccc(O)cc2)cc1CCC(=O)c1ccc(O)cc1
InChIKey: KJDKNNNKRLAENJ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 > 36900 nM (pChEMBL 4.433000087738037)
Descriptors: MW 528.6, ALogP 6.11, HBA 7, HBD 4, PSA 116.45, QED 0.17
Compound (SMILES): COc1cc(O)ccc1C(=O)/C=C/c1ccc(O)cc1
InChIKey: PACBGANPVNHGNP-RUDMXATFSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus H1N1 neuraminidase
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 270.28, ALogP 3, HBA 4, HBD 2, PSA 66.76, QED 0.66
Compound (SMILES): O=C(O)CO
InChIKey: AEMRFAOFKBGASW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 76.05, ALogP -0.94, HBA 2, HBD 2, PSA 57.53, QED 0.42
Compound (SMILES): CCCCCCCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIKey: VWVPRYMOFYIOOZ-KAQKJVHQSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 488.67, ALogP 4.69, HBA 6, HBD 2, PSA 100.9, QED 0.36
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5
InChIKey: WVLOADHCBXTIJK-YNHQPCIGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 285.34, ALogP 1.63, HBA 4, HBD 1, PSA 49.77, QED 0.79
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)c2ccccc2C(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: CLUDKTYPSAGGGT-GJOOVXBSSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I][Nle4,D-Phe7]alpha-MSH from human MC3 receptor expressed in HEK293 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 862, ALogP 0.86, HBA 8, HBD 10, PSA 286.59, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C(=O)c2ccccc2C(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: VWRQHODLDKRSNP-LIZQXKDQSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I][Nle4,D-Phe7]alpha-MSH from human MC3 receptor expressed in HEK293 cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 912.06, ALogP 2.01, HBA 8, HBD 10, PSA 286.59, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)CCCNCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: VFHJQMPJMWPJBF-UBLLTGQXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I][Nle4,D-Phe7]alpha-MSH from human MC3 receptor expressed in HEK293 cells
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 799.98, ALogP 0.19, HBA 8, HBD 10, PSA 269.52, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C(=O)c2ccccc2C(=O)CCCNCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: YUUZCRILYWDWPO-PURVKFDZSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I][Nle4,D-Phe7]alpha-MSH from human MC3 receptor expressed in HEK293 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 954.15, ALogP 2.84, HBA 9, HBD 10, PSA 286.59, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)/C=C\C(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: HIYNTZOLQGBWSI-UMUKCYKMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I][Nle4,D-Phe7]alpha-MSH from human MC3 receptor expressed in HEK293 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 811.94, ALogP -0.51, HBA 8, HBD 10, PSA 286.59, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C(=O)/C=C\C(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: YTZPUJBWCYPFRS-BKCCHETOSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I][Nle4,D-Phe7]alpha-MSH from human MC3 receptor expressed in HEK293 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 862, ALogP 0.64, HBA 8, HBD 10, PSA 286.59, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cccc(n2)C(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: PRDKVDXHWLLADO-ZKKLFSJWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I][Nle4,D-Phe7]alpha-MSH from human MC3 receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 765.88, ALogP 0.26, HBA 8, HBD 10, PSA 279.17, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)c2cccc(n2)C(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: MWUCNYWUPGVTSX-IIHRZFSGSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I][Nle4,D-Phe7]alpha-MSH from human MC3 receptor expressed in HEK293 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 815.94, ALogP 1.42, HBA 8, HBD 10, PSA 279.17, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2nccnc2C(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: JJPMYGFCLXEQSM-FKWFRFQNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I][Nle4,D-Phe7]alpha-MSH from human MC3 receptor expressed in HEK293 cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 766.86, ALogP -0.34, HBA 9, HBD 10, PSA 292.06, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)c2nccnc2C(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: YIHQUVPRWHIYHB-SSNHPIBPSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I][Nle4,D-Phe7]alpha-MSH from human MC3 receptor expressed in HEK293 cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 816.92, ALogP 0.81, HBA 9, HBD 10, PSA 292.06, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](N)CCCCC(=O)CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: HWDXGLQUFJWIAC-DIWSUELLSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I][Nle4,D-Phe7]alpha-MSH from human MC3 receptor expressed in HEK293 cells
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 830, ALogP 0.18, HBA 9, HBD 11, PSA 309.37, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H](N)CCCCC(=O)CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: KDTZLQMUHBEBMZ-OUBWENQOSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I][Nle4,D-Phe7]alpha-MSH from human MC3 receptor expressed in HEK293 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 880.06, ALogP 1.33, HBA 9, HBD 11, PSA 309.37, QED 0.07
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Inhibition of [3H](+)-PN200-110 binding to L-type calcium channel 1,4-DHP binding site of rat ventricular myocytes
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC
InChIKey: IQPSEEYGBUAQFF-UHFFFAOYSA-N
Target: Multidrug and toxin extrusion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96FL8
Assay: Inhibition of human MATE1-mediated [14]-metformin uptake expressed in polarized MDCK2 cells after 5 mins by liquid scintillation counting analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 383.38, ALogP 2.88, HBA 6, HBD 1, PSA 92.32, QED 0.63
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)Nc2ccc(Cl)c(Cl)c2)s1
InChIKey: TWHYYPIAGPPMKW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 368.23, ALogP 2.14, HBA 6, HBD 3, PSA 127.07, QED 0.72
Compound (SMILES): COc1ccc2[nH]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1
InChIKey: SUBDBMMJDZJVOS-UHFFFAOYSA-N
Target: Cytosolic endo-beta-N-acetylglucosaminidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFI3
Assay: Inhibition of recombinant human C-MYC/DDK-tagged ENGase expressed in HEK293T cells using heat inactivated bovine ribonuclease B as substrate pretreated for 15 mins followed by substrate addition after 90 mins by SDS-PAGE analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 345.42, ALogP 2.9, HBA 5, HBD 1, PSA 83.09, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=S)Nc2ccccc2)cc1
InChIKey: QOWRADOKRZQCAQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human Carbonic anhydrase II (hCA II)
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 335.45, ALogP 1.86, HBA 3, HBD 3, PSA 84.22, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=S)NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1
InChIKey: QMMKZBWCLBYRGR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 447.37, ALogP 2.88, HBA 4, HBD 4, PSA 113.32, QED 0.53
Compound (SMILES): NC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)cc1
InChIKey: ADCFGOKTQLJIEB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 370.41, ALogP 0.63, HBA 5, HBD 4, PSA 161.45, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Nc2c(S(N)(=O)=O)cc(S(N)(=O)=O)c(Cl)c2Cl)cc1
InChIKey: XGDNBPSADFJVLS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 517.39, ALogP 1.11, HBA 7, HBD 4, PSA 195.59, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C/c2ccccc2OC(=O)NS(=O)(=O)c2ccccc2)cc1
InChIKey: XGARAXCQUFPNOO-LFVJCYFKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 487.56, ALogP 2.47, HBA 7, HBD 2, PSA 144.99, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Oc2ccccc2/C=N/CCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: FDXSNYPINBZISE-PCLIKHOPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 501.59, ALogP 2.78, HBA 7, HBD 2, PSA 144.99, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C/c2ccccc2OC(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: CNCJAWYAOPDFPV-MFKUBSTISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 522, ALogP 3.13, HBA 7, HBD 2, PSA 144.99, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C/c2cccc([N+](=O)[O-])c2)cc1
InChIKey: LYYSXAMLMLNHBA-GZTJUZNOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 333.37, ALogP 1.9, HBA 5, HBD 1, PSA 115.66, QED 0.49
Compound (SMILES): Cn1cccc1/C=N/Cc1ccc(S(N)(=O)=O)cc1
InChIKey: CKIFADUALOWXFG-XNTDXEJSSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 277.35, ALogP 1.29, HBA 4, HBD 1, PSA 77.45, QED 0.85
Compound (SMILES): Cn1cccc1/C=N/CCc1ccc(S(N)(=O)=O)cc1
InChIKey: FPBZSURQUIGCHT-LFIBNONCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 291.38, ALogP 1.33, HBA 4, HBD 1, PSA 77.45, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C/c2ccc[nH]2)cc1
InChIKey: NIGMOOFXWFTDTD-XNTDXEJSSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 277.35, ALogP 1.32, HBA 3, HBD 2, PSA 88.31, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C/c2ccncc2)cc1
InChIKey: RDEWKAAWPCHQAX-GZTJUZNOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 289.36, ALogP 1.39, HBA 4, HBD 1, PSA 85.41, QED 0.84
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: ORNBQBCIOKFOEO-QGVNFLHTSA-N
Target: Sex hormone-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P04278
Assay: Displacement of [3H]5alpha dihydrotestosterone from human sex hormone binding globulin
Measurement: Kd = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 316.49, ALogP 4.52, HBA 2, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
InChIKey: CZMRCDWAGMRECN-UGDNZRGBSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to carbonic anhydrase 9 (unknown origin) expressed in Escherichia coli BL21 (DE3)
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 342.3, ALogP -5.4, HBA 11, HBD 8, PSA 189.53, QED 0.24
Compound (SMILES): CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: YNDXUCZADRHECN-JNQJZLCISA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human ESR1 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 434.5, ALogP 2.42, HBA 6, HBD 2, PSA 93.06, QED 0.69
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](N)CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: VFKSOTPIQWLTBE-DIEXDCLBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I][Nle4,D-Phe7]alpha-MSH from human MC3 receptor expressed in HEK293 cells
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 933.09, ALogP -0.35, HBA 10, HBD 13, PSA 350.08, QED 0.05
Compound (SMILES): COc1ccc(Nc2nc(N)nc(CN(C)C3CCCCC3)n2)cc1
InChIKey: VCPYKRXTZIABJJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 342.45, ALogP 2.97, HBA 7, HBD 2, PSA 89.19, QED 0.83
Compound (SMILES): CCOc1ccccc1Nc1nc(N)nc(CN(C)C2CCCCC2)n1
InChIKey: SRJFIVFRQCZDQM-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 356.47, ALogP 3.36, HBA 7, HBD 2, PSA 89.19, QED 0.79
Compound (SMILES): COc1ccccc1Nc1nc(N)nc(CN(C)C2CCCCC2)n1
InChIKey: OEKWJJXJTHOKSF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 342.45, ALogP 2.97, HBA 7, HBD 2, PSA 89.19, QED 0.83
Compound (SMILES): F/C(COc1ccc2c(c1)[nH]c1ccccc12)=C1/CN2CCC1CC2
InChIKey: XNDCPFTULXRWQH-HNENSFHCSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 336.41, ALogP 4.65, HBA 2, HBD 1, PSA 28.26, QED 0.75
Compound (SMILES): O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(O)c(O)cc(O)c12
InChIKey: YRRAGUMVDQQZIY-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Noncompetitive inhibition of recombinant influenza A virus rvH1N1 A/Bervig_Mission/1/18 neuraminidase
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 318.24, ALogP 1.69, HBA 8, HBD 6, PSA 151.59, QED 0.29
Compound (SMILES): O=c1cc(-c2cccc(O)c2)oc2cc(O)ccc12
InChIKey: DYARIVMCYYQNNQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant ARTD1 by fluorescence assay
Measurement: IC50 = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): CC(C)=CCc1c(O)cc(O)c2c1O[C@H](c1ccccc1)CC2=O
InChIKey: DAWSYIQAGQMLFS-SFHVURJKSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 324.38, ALogP 4.31, HBA 4, HBD 2, PSA 66.76, QED 0.83
Compound (SMILES): O=C1C[C@H](c2ccccc2)Oc2cc(O)cc(O)c21
InChIKey: URFCJEUYXNAHFI-CYBMUJFWSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 256.26, ALogP 2.8, HBA 4, HBD 2, PSA 66.76, QED 0.82
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CCCCS(=O)(=O)c2ccccc2)c1
InChIKey: UQJVWEWEJOEPTN-WUFINQPMSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human recombinant cathepsin D
Measurement: IC50 = 11202 nM (pChEMBL 4.949999809265137)
Descriptors: MW 524.68, ALogP 3.52, HBA 6, HBD 3, PSA 104.73, QED 0.26
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CCCS(=O)(=O)c2ccccc2)c1
InChIKey: JPMKQIPORISWAS-RRPNLBNLSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human recombinant cathepsin D
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 510.66, ALogP 3.13, HBA 6, HBD 3, PSA 104.73, QED 0.31
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CCS(=O)(=O)c2ccccc2)c1
InChIKey: OLRYMFHWXMXJKV-IZZNHLLZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human recombinant cathepsin D
Measurement: IC50 = 6042 nM (pChEMBL 5.21999979019165)
Descriptors: MW 496.63, ALogP 2.74, HBA 6, HBD 3, PSA 104.73, QED 0.34
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CCCS(=O)(=O)C2CCCCC2)c1
InChIKey: RQDWQQJXHMJFCZ-RRPNLBNLSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human recombinant cathepsin D
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 516.7, ALogP 3.4, HBA 6, HBD 3, PSA 104.73, QED 0.36
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CCS(=O)(=O)C2CCCCC2)c1
InChIKey: AFMVYJGZMLXDSL-IZZNHLLZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human recombinant cathepsin D
Measurement: IC50 = 6946 nM (pChEMBL 5.159999847412109)
Descriptors: MW 502.68, ALogP 3.01, HBA 6, HBD 3, PSA 104.73, QED 0.39
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CCS(C)(=O)=O)c1
InChIKey: KWACLJKGSSGOOC-LEWJYISDSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human recombinant cathepsin D
Measurement: IC50 = 7593 nM (pChEMBL 5.119999885559082)
Descriptors: MW 434.56, ALogP 1.31, HBA 6, HBD 3, PSA 104.73, QED 0.47
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CCCS(=O)(=O)CCC(C)C)c1
InChIKey: HANOKGOIMNNZGY-IZZNHLLZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human recombinant cathepsin D
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 504.69, ALogP 3.11, HBA 6, HBD 3, PSA 104.73, QED 0.32
Compound (SMILES): CCCC(C)S(=O)(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1
InChIKey: QTSJSLQPUUQLOW-DUXSLQFZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human recombinant cathepsin D
Measurement: IC50 = 10986 nM (pChEMBL 4.960000038146973)
Descriptors: MW 490.67, ALogP 2.87, HBA 6, HBD 3, PSA 104.73, QED 0.35
Compound (SMILES): CCCC(CCC)S(=O)(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1
InChIKey: MPGYFTYRJCOSLV-RRPNLBNLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE
Measurement: IC50 = 596 nM (pChEMBL 6.21999979019165)
Descriptors: MW 518.72, ALogP 3.65, HBA 6, HBD 3, PSA 104.73, QED 0.3
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CCCS(=O)(=O)N2CCCCC2)c1
InChIKey: SLUFXDXLBWGIIS-IZZNHLLZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human recombinant cathepsin D
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 517.69, ALogP 2.47, HBA 6, HBD 3, PSA 107.97, QED 0.36
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CCS(=O)(=O)N2CCCCC2)c1
InChIKey: QKDILUYNDDDGDO-LOSJGSFVSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human recombinant cathepsin D
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 503.67, ALogP 2.08, HBA 6, HBD 3, PSA 107.97, QED 0.39
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CCS(=O)(=O)NCCC(C)C)c1
InChIKey: ADUWXOLELPWYPY-LOSJGSFVSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human recombinant cathepsin D
Measurement: IC50 = 2116 nM (pChEMBL 5.670000076293945)
Descriptors: MW 505.68, ALogP 2.23, HBA 6, HBD 4, PSA 116.76, QED 0.28
Compound (SMILES): CCCN(CCC)S(=O)(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1
InChIKey: FPOKQPOBOUXHML-IZZNHLLZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human recombinant cathepsin D
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 519.71, ALogP 2.72, HBA 6, HBD 3, PSA 107.97, QED 0.3
Compound (SMILES): CCCN(CCC)S(=O)(=O)CCCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1
InChIKey: FQTKIOCGHMSTMS-RRPNLBNLSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human recombinant cathepsin D
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 533.74, ALogP 3.11, HBA 6, HBD 3, PSA 107.97, QED 0.27
Compound (SMILES): CCCCN(CCCC)S(=O)(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1
InChIKey: SORSKESEAHGMMJ-WUFINQPMSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human recombinant cathepsin D
Measurement: IC50 = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 547.76, ALogP 3.5, HBA 6, HBD 3, PSA 107.97, QED 0.25
Compound (SMILES): CCCC(CCC)S(=O)(=O)CC(NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1
InChIKey: FJYALDRNDKNYKU-DWJMSNRFSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human recombinant cathepsin D
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 667.87, ALogP 4.55, HBA 8, HBD 4, PSA 143.06, QED 0.14
Compound (SMILES): CCOC(=O)C1=C(C)Oc2nc3c(c(N)c2C1c1ccc(OC)cc1)CCCC3
InChIKey: NJPVUJVNAWTZJX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocytes AChE using acetylthiocholine iodide as substrate by Ellman's methods
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 394.47, ALogP 3.91, HBA 6, HBD 1, PSA 83.67, QED 0.79
Compound (SMILES): CCOC(=O)c1c(C)nc2nc3c(c(N)c2c1-c1ccccc1)CCC3
InChIKey: YXNFFIJMMWEUIN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate after 15 min by Ellman's method
Measurement: IC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 347.42, ALogP 3.85, HBA 5, HBD 1, PSA 78.1, QED 0.73
Compound (SMILES): CCOC(=O)c1c(C)nc2nc3c(c(N)c2c1-c1ccccc1)CCCC3
InChIKey: UNCWLZOGXZCOJG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocytes AChE using acetylthiocholine iodide as substrate by Ellman's methods
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 361.45, ALogP 4.24, HBA 5, HBD 1, PSA 78.1, QED 0.71
Compound (SMILES): CCOC(=O)c1c(C)nc2nc3c(c(N)c2c1-c1ccccc1)CCCCC3
InChIKey: FCQISBLBMGHMJJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocytes AChE using acetylthiocholine iodide as substrate by Ellman's methods
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 375.47, ALogP 4.63, HBA 5, HBD 1, PSA 78.1, QED 0.53
Compound (SMILES): CCOC(=O)c1c(C)nc2nc3c(c(N)c2c1-c1ccc(OC)cc1)CCC3
InChIKey: MSJWVNXGWADMLI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocytes AChE using acetylthiocholine iodide as substrate by Ellman's methods
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 377.44, ALogP 3.86, HBA 6, HBD 1, PSA 87.33, QED 0.69
Compound (SMILES): CCOC(=O)c1c(C)nc2nc3c(c(N)c2c1-c1ccc(OC)cc1)CCCC3
InChIKey: ZOTLYQAYVPBSTD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocytes AChE using acetylthiocholine iodide as substrate by Ellman's methods
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 391.47, ALogP 4.25, HBA 6, HBD 1, PSA 87.33, QED 0.67
Compound (SMILES): CCOC(=O)c1c(C)nc2nc3c(c(N)c2c1-c1ccc(OC)cc1)CCCCC3
InChIKey: ZPMPGNOYMGNLNI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocytes AChE using acetylthiocholine iodide as substrate by Ellman's methods
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 405.5, ALogP 4.64, HBA 6, HBD 1, PSA 87.33, QED 0.5
Compound (SMILES): CCOC(=O)c1c(C)nc2nc3c(c(N)c2c1-c1cccc(OC)c1)CCCC3
InChIKey: PQXUGFFGKUMGFF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 391.47, ALogP 4.25, HBA 6, HBD 1, PSA 87.33, QED 0.67
Compound (SMILES): CCOC(=O)c1c(C)nc2nc3c(c(N)c2c1-c1ccc(OC)c(OC)c1)CCCC3
InChIKey: QBNTZYZRSZBWJU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 421.5, ALogP 4.26, HBA 7, HBD 1, PSA 96.56, QED 0.61
Compound (SMILES): CCOC(=O)c1c(C)nc2nc3c(c(N)c2c1-c1ccc(F)cc1)CCCC3
InChIKey: DFIMEOJDEVLTMM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate after 15 min by Ellman's method
Measurement: IC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 379.44, ALogP 4.38, HBA 5, HBD 1, PSA 78.1, QED 0.68
Compound (SMILES): CCOC(=O)c1c(C)nc2nc3c(c(N)c2c1-c1ccc(F)cc1)CCCCC3
InChIKey: FAGLJGFRSMDZBW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 393.46, ALogP 4.77, HBA 5, HBD 1, PSA 78.1, QED 0.51
Compound (SMILES): CCOC(=O)c1c(C)nc2nc3c(c(N)c2c1-c1ccc(Cl)cc1)CCCC3
InChIKey: OVFJYZWCAVHGMW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 395.89, ALogP 4.9, HBA 5, HBD 1, PSA 78.1, QED 0.64
Compound (SMILES): CCOC(=O)c1c(C)nc2nc3c(c(N)c2c1-c1cccc([N+](=O)[O-])c1)CCCC3
InChIKey: YCHHFZRJBHOKQX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 406.44, ALogP 4.15, HBA 7, HBD 1, PSA 121.24, QED 0.39
Compound (SMILES): CCOC(=O)c1c(C)nc2nc3c(c(N)c2c1-c1ccc(OC)c(OC)c1)CCCCC3
InChIKey: FFKCNARCPCGPQH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 435.52, ALogP 4.65, HBA 7, HBD 1, PSA 96.56, QED 0.46
Compound (SMILES): Cc1nc2nc3c(c(N)c2c(-c2ccccc2)c1C(=O)OC(C)C)CCCC3
InChIKey: KHPNJTJAWHKVIL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 375.47, ALogP 4.63, HBA 5, HBD 1, PSA 78.1, QED 0.68
Compound (SMILES): CCOC(=O)c1c(C)nc2nc3c(c(N)c2c1-c1ccncc1)CCCC3
InChIKey: CHKXZOMLVXBARM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate after 15 min by Ellman's method
Measurement: IC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 362.43, ALogP 3.64, HBA 6, HBD 1, PSA 90.99, QED 0.72
Compound (SMILES): CC(C)OC(=O)c1cccc(=O)[nH]1
InChIKey: NMJHXOZWEMYWQH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 181.19, ALogP 0.94, HBA 3, HBD 1, PSA 59.16, QED 0.69
Compound (SMILES): O=C(OC1CCC1)c1cccc(=O)[nH]1
InChIKey: SBJBAOFNJMFNBY-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 193.2, ALogP 1.08, HBA 3, HBD 1, PSA 59.16, QED 0.71
Compound (SMILES): CC(C)=CCOC(=O)c1cccc(=O)[nH]1
InChIKey: WDNYCRKXDHHDIK-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 207.23, ALogP 1.5, HBA 3, HBD 1, PSA 59.16, QED 0.6
Compound (SMILES): CC#CCOC(=O)c1cccc(=O)[nH]1
InChIKey: IGTOOKSKMAGIMJ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 191.19, ALogP 0.56, HBA 3, HBD 1, PSA 59.16, QED 0.55
Compound (SMILES): O=C(OC1CCCCC1)c1cccc(=O)[nH]1
InChIKey: BYXJDCBFAJLZRZ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 221.26, ALogP 1.86, HBA 3, HBD 1, PSA 59.16, QED 0.78
Compound (SMILES): O=C(OCc1ccccc1)c1cccc(=O)[nH]1
InChIKey: ZQZVJUAJNUFNDE-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 229.24, ALogP 1.73, HBA 3, HBD 1, PSA 59.16, QED 0.82
Compound (SMILES): O=C(OCCc1ccccc1)c1cccc(=O)[nH]1
InChIKey: HLKJVILSXJCTNG-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 243.26, ALogP 1.77, HBA 3, HBD 1, PSA 59.16, QED 0.83
Compound (SMILES): Cc1ccc(COC(=O)c2cccc(=O)[nH]2)cc1
InChIKey: WLDFNVXUZOLFLV-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 243.26, ALogP 2.04, HBA 3, HBD 1, PSA 59.16, QED 0.84
Compound (SMILES): O=C(OCc1cccc(C(F)(F)F)c1)c1cccc(=O)[nH]1
InChIKey: KHUYGJKVYSCEOH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 > 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 297.23, ALogP 2.75, HBA 3, HBD 1, PSA 59.16, QED 0.89
Compound (SMILES): Cc1ccc(NC(=S)NCCc2ccccc2)nc1
InChIKey: FTLVKPIQAUANGB-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 271.39, ALogP 2.92, HBA 2, HBD 2, PSA 36.95, QED 0.84
Compound (SMILES): CCOc1cccc(F)c1CCNC(=S)Nc1ccc(Br)cn1
InChIKey: IRIOIFXUMMFCIQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of mutant type (Ile100) HIV-1 (IIIB) RT
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 398.3, ALogP 3.91, HBA 3, HBD 2, PSA 46.18, QED 0.72
Compound (SMILES): CC(=O)NCc1ccc(F)c(CCNC(=S)Nc2ccc(Br)cn2)c1F
InChIKey: SXLRVUYLYFNPIP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of mutant type (Ile100) HIV-1 (IIIB) RT
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 443.32, ALogP 3.29, HBA 3, HBD 3, PSA 66.05, QED 0.6
Compound (SMILES): CN(C)c1ccc(F)c(CCNC(=S)Nc2ccc(Cl)cn2)c1F
InChIKey: JFMKEUCKWUZCOC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of mutant type (Ile100) HIV-1 (IIIB) RT
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 370.86, ALogP 3.61, HBA 3, HBD 2, PSA 40.19, QED 0.79
Compound (SMILES): CN(C)c1ccc(F)c(CCNC(=S)Nc2ccc(Br)cn2)c1F
InChIKey: SJGIKNOOIMIQBF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of mutant type (Ile100) HIV-1 (IIIB) RT
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 415.31, ALogP 3.72, HBA 3, HBD 2, PSA 40.19, QED 0.73
Compound (SMILES): COc1ccc(F)c(CCNC(=S)Nc2ccc(Br)cn2)c1F
InChIKey: HINMFTUIHCBZCY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of mutant type (Ile100) HIV-1 (IIIB) RT
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 402.26, ALogP 3.66, HBA 3, HBD 2, PSA 46.18, QED 0.75
Compound (SMILES): CCOc1ccc(F)c(CCNC(=S)Nc2ccc(Br)cn2)c1F
InChIKey: GLQCTOKPQDLBOJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of mutant type (Ile100) HIV-1 (IIIB) RT
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 416.29, ALogP 4.05, HBA 3, HBD 2, PSA 46.18, QED 0.7
Compound (SMILES): COCc1ccc(F)c(CCNC(=S)Nc2ccc(Br)cn2)c1F
InChIKey: NPVRMVYEJWRPDK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of mutant type (Ile100) HIV-1 (IIIB) RT
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 416.29, ALogP 3.8, HBA 3, HBD 2, PSA 46.18, QED 0.7
Compound (SMILES): CCOc1ccc(F)c(CCNC(=S)Nc2ccc(Br)cn2)c1Cl
InChIKey: DTHZUSMREBJMBT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of mutant type (Ile100) HIV-1 (IIIB) RT
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 432.75, ALogP 4.56, HBA 3, HBD 2, PSA 46.18, QED 0.66
Compound (SMILES): CCOc1ccc(F)c(CCNC(=S)Nc2ccc(Cl)cn2)c1Cl
InChIKey: NIINQTIUVDCATJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of mutant type (Ile100) HIV-1 (IIIB) RT
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 388.3, ALogP 4.46, HBA 3, HBD 2, PSA 46.18, QED 0.72
Compound (SMILES): CCOc1ccc(F)c(CCNC(=S)Nc2ccc(I)cn2)c1Cl
InChIKey: JJMUSKOQMJXJNA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of mutant type (Ile100) HIV-1 (IIIB) RT
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 479.75, ALogP 4.41, HBA 3, HBD 2, PSA 46.18, QED 0.47
Compound (SMILES): COc1cccc(COC(=O)c2cccc(=O)[nH]2)c1
InChIKey: ZFKSAPYYGSUEFY-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 259.26, ALogP 1.74, HBA 4, HBD 1, PSA 68.39, QED 0.85
Compound (SMILES): COc1ccc(COC(=O)c2cccc(=O)[nH]2)cc1
InChIKey: CASVJRHAYOMAAA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 259.26, ALogP 1.74, HBA 4, HBD 1, PSA 68.39, QED 0.85
Compound (SMILES): O=C(OCCOc1ccccc1)c1cccc(=O)[nH]1
InChIKey: MXFDANXBAJYGHL-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 > 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 259.26, ALogP 1.61, HBA 4, HBD 1, PSA 68.39, QED 0.65
Compound (SMILES): O=C(OCCCCOc1ccccc1)c1cccc(=O)[nH]1
InChIKey: RZPBUIMYXLDFQU-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 287.31, ALogP 2.39, HBA 4, HBD 1, PSA 68.39, QED 0.63
Compound (SMILES): O=C(OCc1ccccc1F)c1cccc(=O)[nH]1
InChIKey: UFTZDZSQVAEJAG-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 247.22, ALogP 1.87, HBA 3, HBD 1, PSA 59.16, QED 0.84
Compound (SMILES): O=C(OCc1cccc(F)c1)c1cccc(=O)[nH]1
InChIKey: RQUBDDXSSKDSJC-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 247.22, ALogP 1.87, HBA 3, HBD 1, PSA 59.16, QED 0.84
Compound (SMILES): O=C(OCc1ccc(F)cc1)c1cccc(=O)[nH]1
InChIKey: QQSFVIDGFAOBIT-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 247.22, ALogP 1.87, HBA 3, HBD 1, PSA 59.16, QED 0.84
Compound (SMILES): O=C(OCc1c(F)cccc1F)c1cccc(=O)[nH]1
InChIKey: WAUSDDFKSNPSDE-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 265.21, ALogP 2.01, HBA 3, HBD 1, PSA 59.16, QED 0.86
Compound (SMILES): O=C(OCc1cc(F)ccc1F)c1cccc(=O)[nH]1
InChIKey: LHAPHQLKKIRONO-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 265.21, ALogP 2.01, HBA 3, HBD 1, PSA 59.16, QED 0.86
Compound (SMILES): O=C(OCc1cc(F)cc(F)c1)c1cccc(=O)[nH]1
InChIKey: KNRYOABLFLVDOM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 265.21, ALogP 2.01, HBA 3, HBD 1, PSA 59.16, QED 0.86
Compound (SMILES): O=C(OCc1c(F)cc(F)cc1F)c1cccc(=O)[nH]1
InChIKey: OWGKRTPKHBGQCB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 283.2, ALogP 2.15, HBA 3, HBD 1, PSA 59.16, QED 0.88
Compound (SMILES): O=C(OCc1cc(F)c(F)cc1F)c1cccc(=O)[nH]1
InChIKey: HKAAGCIEBUZLMO-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 283.2, ALogP 2.15, HBA 3, HBD 1, PSA 59.16, QED 0.69
Compound (SMILES): O=C(OCc1c(F)c(F)c(F)c(F)c1F)c1cccc(=O)[nH]1
InChIKey: SENFKJJTAIUEKU-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 319.18, ALogP 2.43, HBA 3, HBD 1, PSA 59.16, QED 0.41
Compound (SMILES): CCOc1ccc(F)c(CCNC(=S)Nc2ccc(C#N)cn2)c1Cl
InChIKey: DUNMXVXAKKVRJV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of mutant type (Ile100) HIV-1 (IIIB) RT
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 378.86, ALogP 3.67, HBA 4, HBD 2, PSA 69.97, QED 0.75