lovingscience/chembl-v37-raw-activities huggingface dataset:
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I][Nle4,D-Phe7]alpha-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I][Nle4,D-Phe7]alpha-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I][Nle4,D-Phe7]alpha-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I][Nle4,D-Phe7]alpha-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I][Nle4,D-Phe7]alpha-MSH from human MC4 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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I][Nle4,D-Phe7]alpha-MSH from human MC4 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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I][Nle4,D-Phe7]alpha-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I][Nle4,D-Phe7]alpha-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I][Nle4,D-Phe7]alpha-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I][Nle4,D-Phe7]alpha-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
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-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Inhibitory concentration for L-type [Ca2+] channels was measured through displacement of [3H]nitrendipine on rat cortex homogenates.
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
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 HEK293 cells after 1.5 mins by 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 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovin carbonic anhydrase 4
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
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: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human Carbonic anhydrase IX (hCA IX)
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
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 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovin carbonic anhydrase 4
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
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 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovin carbonic anhydrase 4
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
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 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovin carbonic anhydrase 4
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
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 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovin carbonic anhydrase 4
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
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 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovin carbonic anhydrase 4
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
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 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovin carbonic anhydrase 4
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
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 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovin carbonic anhydrase 4
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
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 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovin carbonic anhydrase 4
Measurement: Ki = 10 nM (pChEMBL 8)
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 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovin carbonic anhydrase 4
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
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 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovin carbonic anhydrase 4
Measurement: Ki = 10 nM (pChEMBL 8)
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 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovin carbonic anhydrase 4
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
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: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
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: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARG 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 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: Agonist 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): COc1ccc(Nc2nc(N)nc(CN(C)C3CCCCC3)n2)cc1
InChIKey: VCPYKRXTZIABJJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
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: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
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: 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 = 15848.9 nM (pChEMBL 4.800000190734863)
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: 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 = 1122 nM (pChEMBL 5.949999809265137)
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: IC50 = 2600 nM (pChEMBL 5.579999923706055)
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 = 9500 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: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus C2888 AChE using acetylthiocholine iodide as substrate by Ellman's spectroscopic method
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
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: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 256.26, ALogP 2.8, HBA 4, HBD 2, PSA 66.76, QED 0.82
Compound (SMILES): CCCC(CCC)S(=O)(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1
InChIKey: MPGYFTYRJCOSLV-RRPNLBNLSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human recombinant cathepsin D
Measurement: IC50 = 9669 nM (pChEMBL 5.010000228881836)
Descriptors: MW 518.72, ALogP 3.65, HBA 6, HBD 3, PSA 104.73, QED 0.3
Compound (SMILES): CCCCN(CCCC)S(=O)(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1
InChIKey: SORSKESEAHGMMJ-WUFINQPMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE in HEK293 cells by Swedish amyloid inhibition assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 547.76, ALogP 3.5, HBA 6, HBD 3, PSA 107.97, QED 0.25
Compound (SMILES): CCOC(=O)C1=C(C)Oc2nc3c(c(N)c2C1c1ccc(OC)cc1)CCCC3
InChIKey: NJPVUJVNAWTZJX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate by Ellman's methods
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
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)CCCC3
InChIKey: UNCWLZOGXZCOJG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate by Ellman's methods
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
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-c1ccc(OC)cc1)CCCCC3
InChIKey: ZPMPGNOYMGNLNI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate by Ellman's methods
Measurement: IC50 = 80600 nM (pChEMBL 4.090000152587891)
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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin)
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
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(F)cc1)CCCC3
InChIKey: DFIMEOJDEVLTMM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
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(Cl)cc1)CCCC3
InChIKey: OVFJYZWCAVHGMW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin)
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin)
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 406.44, ALogP 4.15, HBA 7, HBD 1, PSA 121.24, QED 0.39
Compound (SMILES): Cc1nc2nc3c(c(N)c2c(-c2ccccc2)c1C(=O)OC(C)C)CCCC3
InChIKey: KHPNJTJAWHKVIL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 375.47, ALogP 4.63, HBA 5, HBD 1, PSA 78.1, QED 0.68
Compound (SMILES): CC(C)OC(=O)c1cccc(=O)[nH]1
InChIKey: NMJHXOZWEMYWQH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
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: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
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: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
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 (Cys181) HIV-1 (IIIB) RT
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
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 (Cys181) 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 (Cys181) HIV-1 (IIIB) RT
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
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 (Cys181) HIV-1 (IIIB) RT
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
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 (Cys181) HIV-1 (IIIB) RT
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
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 (Cys181) HIV-1 (IIIB) RT
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
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 (Cys181) HIV-1 (IIIB) RT
Measurement: IC50 = 100 nM (pChEMBL 7)
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 (Cys181) HIV-1 (IIIB) RT
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
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 (Cys181) HIV-1 (IIIB) RT
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
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 (Cys181) HIV-1 (IIIB) RT
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
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: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
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 (Cys181) HIV-1 (IIIB) RT
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 378.86, ALogP 3.67, HBA 4, HBD 2, PSA 69.97, QED 0.75
Compound (SMILES): O=C(OCc1ccccc1Cl)c1cccc(=O)[nH]1
InChIKey: GBDUKEUKPOMNDD-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 263.68, ALogP 2.39, HBA 3, HBD 1, PSA 59.16, QED 0.87
Compound (SMILES): COc1ccc(OC)c(CCNC(=S)Nc2ccc(Cl)cn2)c1
InChIKey: KDNJRZZOPLBLFC-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 (Cys181) HIV-1 (IIIB) RT
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 351.86, ALogP 3.28, HBA 4, HBD 2, PSA 55.41, QED 0.78
Compound (SMILES): O=C(OCc1cccc(Cl)c1)c1cccc(=O)[nH]1
InChIKey: MBMOJYHUZVXHPP-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 263.68, ALogP 2.39, HBA 3, HBD 1, PSA 59.16, QED 0.87
Compound (SMILES): CCOc1ccc(OCC)c(CCNC(=S)Nc2ccc(Br)cn2)c1
InChIKey: XPASKBKRVYRRKP-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 (Cys181) HIV-1 (IIIB) RT
Measurement: IC50 = 707 nM (pChEMBL 6.150000095367432)
Descriptors: MW 424.36, ALogP 4.17, HBA 4, HBD 2, PSA 55.41, QED 0.62
Compound (SMILES): O=C(OCc1ccc(Cl)cc1)c1cccc(=O)[nH]1
InChIKey: MEULEAFJINXPTC-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 263.68, ALogP 2.39, HBA 3, HBD 1, PSA 59.16, QED 0.87
Compound (SMILES): O=C(OCc1ccccc1Br)c1cccc(=O)[nH]1
InChIKey: XRTFXZGCGQXDQP-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 308.13, ALogP 2.49, HBA 3, HBD 1, PSA 59.16, QED 0.89
Compound (SMILES): CCOc1ccc(F)c(F)c1CCNC(=S)Nc1ccc(Br)cn1
InChIKey: MJRKVMJMSUHOAI-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 (Cys181) HIV-1 (IIIB) RT
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 416.29, ALogP 4.05, HBA 3, HBD 2, PSA 46.18, QED 0.7
Compound (SMILES): O=C(OCc1cccc(Br)c1)c1cccc(=O)[nH]1
InChIKey: BNQIAXFYQJNTFD-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 308.13, ALogP 2.49, HBA 3, HBD 1, PSA 59.16, QED 0.89
Compound (SMILES): COc1ccc(OC)c(CCNC(=S)Nc2ccc(Cl)cn2)c1F
InChIKey: ALLWDYBEXBKRLB-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 (Cys181) HIV-1 (IIIB) RT
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 369.85, ALogP 3.42, HBA 4, HBD 2, PSA 55.41, QED 0.76
Compound (SMILES): CCOc1ccc(OC)c(CCNC(=S)Nc2ccc(Cl)cn2)c1F
InChIKey: SZFTVMMXACFMSI-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 (Cys181) HIV-1 (IIIB) RT
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 383.88, ALogP 3.81, HBA 4, HBD 2, PSA 55.41, QED 0.71
Compound (SMILES): O=C(OC/C=C/c1ccccc1)c1cccc(=O)[nH]1
InChIKey: PQCTVEFWWXYXGC-VMPITWQZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 255.27, ALogP 2.25, HBA 3, HBD 1, PSA 59.16, QED 0.85
Compound (SMILES): O=C(OCc1cccc(-c2ccccc2)c1)c1cccc(=O)[nH]1
InChIKey: KBHIXHPPONXJSH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 > 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 305.33, ALogP 3.4, HBA 3, HBD 1, PSA 59.16, QED 0.75
Compound (SMILES): CCOc1c(Cl)cc(F)c(CCNC(=S)Nc2ccc(Br)cn2)c1Cl
InChIKey: WFGBGZAXGDXPNU-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 (Cys181) HIV-1 (IIIB) RT
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 467.19, ALogP 5.22, HBA 3, HBD 2, PSA 46.18, QED 0.57
Compound (SMILES): O=C(OCc1cccc(Oc2ccccc2)c1)c1cccc(=O)[nH]1
InChIKey: BQQDHHXBQHXQLE-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 > 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 321.33, ALogP 3.52, HBA 4, HBD 1, PSA 68.39, QED 0.73
Compound (SMILES): O=C(Oc1cccs1)c1cccc(=O)[nH]1
InChIKey: YQZDMSWWISKFJU-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 221.24, ALogP 1.66, HBA 4, HBD 1, PSA 59.16, QED 0.78
Compound (SMILES): O=C(Oc1ccsc1)c1cccc(=O)[nH]1
InChIKey: NZJFWCGEQFWBKH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 221.24, ALogP 1.66, HBA 4, HBD 1, PSA 59.16, QED 0.78
Compound (SMILES): O=C(Oc1ccco1)c1cccc(=O)[nH]1
InChIKey: IGVYCJWEGFBBOJ-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 205.17, ALogP 1.19, HBA 4, HBD 1, PSA 72.3, QED 0.75
Compound (SMILES): CCCCCOC(=O)c1cccc(=O)[nH]1
InChIKey: WIZJUQTZYUHMJA-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 209.24, ALogP 1.72, HBA 3, HBD 1, PSA 59.16, QED 0.59
Compound (SMILES): O=C(OC1CCCCC1)c1cccc(S)n1
InChIKey: FHNKYBYJCSINOT-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 237.32, ALogP 2.86, HBA 4, HBD 1, PSA 39.19, QED 0.63
Compound (SMILES): O=C(OCc1ccccc1)c1cccc(S)n1
InChIKey: VZXSYHPSVIVBDS-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 245.3, ALogP 2.73, HBA 4, HBD 1, PSA 39.19, QED 0.67
Compound (SMILES): O=C(OCCCc1ccccc1)c1cccc(S)n1
InChIKey: KVPPTQZVYDXFBC-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 273.36, ALogP 3.16, HBA 4, HBD 1, PSA 39.19, QED 0.52
Compound (SMILES): Cc1cccc(COC(=O)c2cccc(S)n2)c1
InChIKey: ZISWMICBHCDCHP-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 259.33, ALogP 3.04, HBA 4, HBD 1, PSA 39.19, QED 0.68
Compound (SMILES): COc1cccc(COC(=O)c2cccc(S)n2)c1
InChIKey: QHNITERHCRUTKV-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 275.33, ALogP 2.74, HBA 5, HBD 1, PSA 48.42, QED 0.69
Compound (SMILES): COc1ccc(COC(=O)c2cccc(S)n2)cc1
InChIKey: YSTUWPYBTHJZLL-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 275.33, ALogP 2.74, HBA 5, HBD 1, PSA 48.42, QED 0.69
Compound (SMILES): O=C(OCCCCOc1ccccc1)c1cccc(S)n1
InChIKey: JINCVTOAYWQJTI-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 303.38, ALogP 3.39, HBA 5, HBD 1, PSA 48.42, QED 0.48
Compound (SMILES): O=C(OCc1cccc(-c2ccccc2)c1)c1cccc(S)n1
InChIKey: KUFQPJWHPFBJRV-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 321.4, ALogP 4.39, HBA 4, HBD 1, PSA 39.19, QED 0.57
Compound (SMILES): O=C(OCc1cccc(Oc2ccccc2)c1)c1cccc(S)n1
InChIKey: HWVLDNSMUHAKFF-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 337.4, ALogP 4.52, HBA 5, HBD 1, PSA 48.42, QED 0.55
Compound (SMILES): O=C(Oc1ccsc1)c1cccc(S)n1
InChIKey: JXNVCUFWCAJVAU-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 237.31, ALogP 2.65, HBA 5, HBD 1, PSA 39.19, QED 0.64
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)CN1Cc2ccccc2C[C@]2(CCCN2C(=O)[C@@H](N)Cc2ccc(O)cc2)C1=O
InChIKey: XXSVWIUHNDWFND-NTBNWUQQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at mu opioid receptor in NMRI mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 49.81 nM (pChEMBL 7.300000190734863)
Descriptors: MW 583.69, ALogP 1.42, HBA 6, HBD 4, PSA 159.06, QED 0.3
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: RDTRHBCZFDCUPW-KWICJJCGSA-N
Target: Complement C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P01024
Assay: Inhibition of C3 (unknown origin)-binding to convertase of alternative pathway by hemolytic assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 1550.8
Compound (SMILES): C/C=C1/C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: WDXRGPWQVHZTQJ-AUKWTSKRSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXR-LBD (unknown origin) assessed as inhibition of CDCA-induced biotinylated SRC-1 recruitment after 30 mins in presence of CDCA by Alpha Screen assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 312.45, ALogP 4.64, HBA 2, HBD 0, PSA 34.14, QED 0.61
Compound (SMILES): COc1cc(OC)c2c(O)c3c(c(-c4c5c(c(O)c6c(OC)cc(OC)cc46)CO[C@@H](C)[C@H]5O)c2c1)[C@H](O)[C@H](C)OC3
InChIKey: AVAQRWVGWWNBIN-CUAUGLLKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 578.61, ALogP 5.01, HBA 10, HBD 4, PSA 136.3, QED 0.26
Compound (SMILES): O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: OVSQVDMCBVZWGM-QSOFNFLRSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of recombinant PKM2 (unknown origin) Glu397, Lys3I I, Asp354, Leu353, Tyr390, His391 residues
Measurement: EC50 = 1.34 nM (pChEMBL 8.869999885559082)
Descriptors: MW 464.38, ALogP -0.54, HBA 12, HBD 8, PSA 210.51, QED 0.23
Compound (SMILES): c1cc2c(cc1[C@H]1OC[C@H]3[C@@H]1CO[C@@H]3c1ccc3c(c1)OCO3)OCO2
InChIKey: PEYUIKBAABKQKQ-AFHBHXEDSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 354.36, ALogP 3.22, HBA 6, HBD 0, PSA 55.38, QED 0.83
Compound (SMILES): COC[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccc(-c2ccccc2)c(C)c1)CC(=O)O)C(C)(C)C)c1ccccc1
InChIKey: NSMABJUGSNPHMN-BHYWQNONSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 572.75, ALogP 6.11, HBA 4, HBD 3, PSA 104.73, QED 0.22
Compound (SMILES): Cc1cc(C2CCN(S(=O)(=O)C(C)(C)C(=O)NO)CC2)ccc1-c1cccc(OCCO)c1
InChIKey: XMVZJCLXRBLZHB-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 476.6, ALogP 2.83, HBA 6, HBD 3, PSA 116.17, QED 0.4
Compound (SMILES): Cc1cc(C2CCN(S(=O)(=O)C(C)(C)C(=O)NO)CC2)ccc1-c1cccc(OCCO)n1
InChIKey: YVBOXQAMDNUBQA-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 477.58, ALogP 2.22, HBA 7, HBD 3, PSA 129.06, QED 0.39
Compound (SMILES): O=C1NCCc2[nH]c(-c3cccnc3)cc21
InChIKey: LHRRVLYZDXFERR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Inhibition of PKN2 (unknown origin) by TR-FRET-based tracer displacement assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 213.24, ALogP 1.36, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): Nc1nccc(-c2cc3c([nH]2)CCNC3=O)n1
InChIKey: FMVMPEYKBFJPAD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 1131 nM (pChEMBL 5.949999809265137)
Descriptors: MW 229.24, ALogP 0.34, HBA 4, HBD 3, PSA 96.69, QED 0.66
Compound (SMILES): O=C1Nc2ccc(Br)cc2/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: TYNCGTPANDPODX-WAVHTBQISA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human neutrophils assessed as product formation by cell-intact assay relative to control in presence of 2.5 uM A23187 ionophore
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 356.18, ALogP 3.42, HBA 4, HBD 3, PSA 73.72, QED 0.38
Compound (SMILES): Cn1c(-c2ccncc2)cc2c1CCNC2=O
InChIKey: KYIYLJLPAAZRRT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16512
Assay: Inhibition of PKN1 (unknown origin) by TR-FRET-based tracer displacement assay dependent Cheng-Prusoff equation analysis
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 227.27, ALogP 1.37, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): CCn1c(-c2ccncc2)cc2c1CCNC2=O
InChIKey: RVODROMIHSQWCT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Inhibition of PKN2 (unknown origin) by TR-FRET-based tracer displacement assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 241.29, ALogP 1.86, HBA 3, HBD 1, PSA 46.92, QED 0.87
Compound (SMILES): O=C1NCCc2c1cc(-c1ccncc1)n2CCO
InChIKey: LWFINZKGSCYRMI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Inhibition of PKN2 (unknown origin) by TR-FRET-based tracer displacement assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 257.29, ALogP 0.83, HBA 4, HBD 2, PSA 67.15, QED 0.86
Compound (SMILES): CC(CO)NC(=N)c1c(O)nsc1Nc1ccc(Nc2ccccc2)cc1
InChIKey: WHWRHSZXRYNDDO-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK-1
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 383.48, ALogP 3.63, HBA 7, HBD 6, PSA 113.29, QED 0.27
Compound (SMILES): Nc1nc(N)c2c(COc3cccc(Cl)c3)cccc2n1
InChIKey: KIRSNYVHLHEFJS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 300.75, ALogP 3.03, HBA 5, HBD 2, PSA 87.05, QED 0.78
Compound (SMILES): Nc1nc(N)c2c(COc3ccccc3F)cccc2n1
InChIKey: HTKCHSHRTXOEIP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 284.29, ALogP 2.51, HBA 5, HBD 2, PSA 87.05, QED 0.77
Compound (SMILES): Nc1nc(N)c2c(COc3ccc(F)cc3F)cccc2n1
InChIKey: UDMADSHXMKHDNN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of DHFR (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 302.28, ALogP 2.65, HBA 5, HBD 2, PSA 87.05, QED 0.78