lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(COc2cccc(C#N)c2)c1
InChIKey: UHSFYDTWKATRPP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR)
Measurement: Ki = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 348.41, ALogP 2.32, HBA 7, HBD 2, PSA 113.02, QED 0.88
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc([N+](=O)[O-])c1
InChIKey: JZXAZFVGAXLTTI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR)
Measurement: Ki = 18197.01 nM (pChEMBL 4.739999771118164)
Descriptors: MW 262.27, ALogP 0.78, HBA 7, HBD 2, PSA 123.14, QED 0.6
Compound (SMILES): OB(O)c1cccc(-c2ccccc2)c1
InChIKey: GOXICVKOZJFRMB-UHFFFAOYSA-N
Target: Subtilisin Carlsberg (SINGLE PROTEIN), Bacillus licheniformis
UniProt: P00780
Assay: Competitive inhibition of Subtilisin Carlsberg enzyme from Bacillus lentus
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 198.03
Compound (SMILES): O=c1[nH]c(=O)n(C2CCCO2)cc1F
InChIKey: WFWLQNSHRPWKFK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 200.17, ALogP -0.02, HBA 4, HBD 1, PSA 64.09, QED 0.69
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(CNc2cc(C(N)=O)cc(C(N)=O)c2)c1
InChIKey: QPJHZNAJHYXNNW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.
Measurement: Ki = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 408.47, ALogP 0.68, HBA 8, HBD 5, PSA 178.21, QED 0.47
Compound (SMILES): CC(C)(C)c1nc2c3ccc(F)cc3c3c(=O)[nH]ccc3c2[nH]1
InChIKey: VNDWQCSOSCCWIP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TBK1
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 309.34, ALogP 3.99, HBA 2, HBD 2, PSA 61.54, QED 0.48
Compound (SMILES): CCCCCc1ccc(OCc2cccc(N3C(N)=NC(N)=NC3(C)C)c2)cc1
InChIKey: RYPITQKKMGHSMZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR)
Measurement: Ki = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 393.54, ALogP 4.18, HBA 6, HBD 2, PSA 89.23, QED 0.66
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(COc2cccc(-c3ccccc3)c2)c1
InChIKey: ZDWRGSYMUVYIQJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR)
Measurement: Ki = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 399.5, ALogP 4.12, HBA 6, HBD 2, PSA 89.23, QED 0.68
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(COc2cccc3ccccc23)c1
InChIKey: JHWDJVFPABOYEB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human dihydrofolate reductase (DHFR)
Measurement: Ki = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 373.46, ALogP 3.6, HBA 6, HBD 2, PSA 89.23, QED 0.73
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(CNc2ccc(S(N)(=O)=O)cc2)c1
InChIKey: JFDMBYLFKZHPHM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR)
Measurement: Ki = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 401.5, ALogP 1.13, HBA 8, HBD 4, PSA 152.19, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2)cc1Nc1nccc(-c2cccs2)n1
InChIKey: RDKRQGLVFPXDTQ-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of serine/threonine kinase(PKC-delta)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.48, ALogP 5.51, HBA 5, HBD 2, PSA 66.91, QED 0.47
Compound (SMILES): CCc1cccc(OCc2cccc(N3C(N)=NC(N)=NC3(C)C)c2)c1
InChIKey: VEBQFPSIZLJALQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR)
Measurement: Ki = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 351.45, ALogP 3.01, HBA 6, HBD 2, PSA 89.23, QED 0.87
Compound (SMILES): C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)/C=C/C(=O)O1
InChIKey: KQNZDYYTLMIZCT-KQPMLPITSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 280.36, ALogP 1.96, HBA 4, HBD 2, PSA 66.76, QED 0.53
Compound (SMILES): CCCCCCCCCCCCCCOc1cccc(N2C(N)=NC(N)=NC2(C)C)c1
InChIKey: SBDAPIWFIVQKQY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR)
Measurement: Ki = 4365.16 nM (pChEMBL 5.360000133514404)
Descriptors: MW 429.65, ALogP 5.95, HBA 6, HBD 2, PSA 89.23, QED 0.34
Compound (SMILES): CCCCCCCCCOc1cccc(N2C(N)=NC(N)=NC2(C)C)c1
InChIKey: HXBSWULSVKISFC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR)
Measurement: Ki = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 359.52, ALogP 4, HBA 6, HBD 2, PSA 89.23, QED 0.62
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C(=N)N(C)C)cc2F)n(-c2cc3ccccc3cc2F)n1
InChIKey: DXDQWWHTNHJMLG-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity of compound against trypsin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.46, ALogP 4.75, HBA 4, HBD 2, PSA 74.01, QED 0.36
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(SCc2ccccc2)c1
InChIKey: DGQWEZFLVCMZJD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.
Measurement: Ki = 2.818 nM (pChEMBL 8.550000190734863)
Descriptors: MW 339.47, ALogP 3.16, HBA 6, HBD 2, PSA 80, QED 0.84
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(CSc2ccccc2)c1
InChIKey: HDYMWGSIFNKZLQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 339.47, ALogP 3.16, HBA 6, HBD 2, PSA 80, QED 0.84
Compound (SMILES): CCCCCCOc1cccc(N2C(N)=NC(N)=NC2(C)C)c1
InChIKey: XHJWGOAUOQPFMU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.
Measurement: Ki = 21.38 nM (pChEMBL 7.670000076293945)
Descriptors: MW 317.44, ALogP 2.83, HBA 6, HBD 2, PSA 89.23, QED 0.76
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C(=N)N(C)C)cc2F)n(-c2ccc3cc(Cl)ccc3c2)n1
InChIKey: MMSOCXBFSNEWLT-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity of compound against trypsin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.92, ALogP 5.27, HBA 4, HBD 2, PSA 74.01, QED 0.33
Compound (SMILES): O=C1NC(=O)c2c1c1c3cccc(O)c3[nH]c1c1c2c2cccc(O)c2n1C1OC(CO)C(O)C(O)C1O
InChIKey: BSQFHYQBCYIAKE-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: In vitro activity evaluated against protein kinase C (using histone II-As as a substrate)
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 519.47, ALogP 0.7, HBA 10, HBD 8, PSA 197.5, QED 0.15
Compound (SMILES): O=C(Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1)c1ccccc1
InChIKey: ZVXCXEJBPDCMRL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine kinase Epidermal growth factor receptor
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 367.41, ALogP 4.53, HBA 5, HBD 2, PSA 79.8, QED 0.54
Compound (SMILES): Cc1ccc(N)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: QGAIPGVQJVGBIA-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of serine/threonine kinase(PKC-alpha)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 277.33, ALogP 3.17, HBA 5, HBD 2, PSA 76.72, QED 0.72
Compound (SMILES): CC(=O)Nc1cccc(OCc2cccc(N3C(N)=NC(N)=NC3(C)C)c2)c1
InChIKey: WHSVABAIBQNZRR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR)
Measurement: Ki = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 380.45, ALogP 2.41, HBA 7, HBD 3, PSA 118.33, QED 0.74
Compound (SMILES): CC(=O)Nc1ccc(C)c(Nc2nccc(-c3cccnc3)n2)c1
InChIKey: PMGVYOWQUQXHSP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of v-Abl tyrosine kinase.
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 319.37, ALogP 3.55, HBA 5, HBD 2, PSA 79.8, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1
InChIKey: SZJRFGYYRZITCZ-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of serine/threonine kinase(PKC-alpha)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.47, ALogP 5.15, HBA 5, HBD 2, PSA 79.8, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(Cl)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: YVNKPHLJKPWZRT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of tyrosine kinase(c-Src)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.88, ALogP 5.5, HBA 5, HBD 2, PSA 79.8, QED 0.45
Compound (SMILES): N=C(N)c1ccccc1
InChIKey: PXXJHWLDUBFPOL-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against bovine trypsin expressed as dissociation constant
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 120.16, ALogP 0.97, HBA 1, HBD 2, PSA 49.87, QED 0.42
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: BPLBGHOLXOTWMN-MBNYWOFBSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 Main protease using ALNDFSNSGSDVLYQPPQTSITSAVLQ/SGFRKMAFPS-NH2 as substrate preincubated for 45 to 75 mins followed by substrate addition measured after 6 mins by SPE-MS inhibition assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 350.4, ALogP 0.7, HBA 5, HBD 2, PSA 95.94, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: UOEJSOXEHKCNAE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine kinase Epidermal growth factor receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.44, ALogP 4.84, HBA 5, HBD 2, PSA 79.8, QED 0.52
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(C)c(Nc2nccc(-c3cccnc3)n2)c1
InChIKey: ULUNCQWGUQFHNV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine kinase Epidermal growth factor receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.47, ALogP 4.85, HBA 6, HBD 2, PSA 89.03, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3ccccc3c2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: UDHQGXCXSRGAPA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of v-Abl tyrosine kinase.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 431.5, ALogP 6, HBA 5, HBD 2, PSA 79.8, QED 0.36
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: WHNFPRLDDSXQCL-UAZQEYIDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration of peptide at 50% maximal cAMP generation
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 1664.91
Compound (SMILES): O[C@H]1CN(Cc2ccc(F)cc2)CC[C@H]1CCOC(c1ccccc1)c1ccccc1
InChIKey: SEGLRXUOVKIQDG-NVQXNPDNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of uptake from dopamine transporter in rat striatum using [3H]DA as radioligand
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 419.54, ALogP 5.2, HBA 3, HBD 1, PSA 32.7, QED 0.54
Compound (SMILES): CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C)Cc1ccc(F)cc1
InChIKey: CAYJBRBGZBCZKO-BHGBQCOSSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of human recombinant full length GST tagged P14KIII alpha (residues 1 to 854) incubated for 10 mins by ADP-Glo kinase method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 598.67, ALogP 2.82, HBA 8, HBD 3, PSA 156.7, QED 0.21
Compound (SMILES): Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: NAUWTFJOPJWYOT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-WIN35428 from human DAT expressed in HEK293 cells measured after 30 mins
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 450.57, ALogP 5.32, HBA 3, HBD 0, PSA 15.71, QED 0.42
Compound (SMILES): COC(=O)C1C2CCC(C[C@@H]1c1ccc(F)cc1)N2
InChIKey: HQXXRDHSJOKBAP-DBBXXEFVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Compound was evaluated for inhibition of specifically bound [3H]- cocaine (2.7 nM) against Dopamine transporter in cynomolgus monkeys
Measurement: IC50 = 36.4 nM (pChEMBL 7.440000057220459)
Descriptors: MW 263.31, ALogP 2.22, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1
InChIKey: XIURVHNZVLADCM-IUODEOHRSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 396.45, ALogP 0.59, HBA 7, HBD 2, PSA 113.01, QED 0.53
Compound (SMILES): Fc1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: XNPXCWOQSAQIEL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro inhibition of [3H]WIN-35 428 binding to dopamine transporter on rat striatal membranes.
Measurement: IC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 403.54, ALogP 6.23, HBA 2, HBD 0, PSA 12.47, QED 0.44
Compound (SMILES): O[C@@H]1CN(Cc2ccc(F)cc2)CC[C@H]1CCOC(c1ccccc1)c1ccccc1
InChIKey: SEGLRXUOVKIQDG-BKMJKUGQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of uptake from dopamine transporter in rat striatum using [3H]DA as radioligand
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 419.54, ALogP 5.2, HBA 3, HBD 1, PSA 32.7, QED 0.54
Compound (SMILES): OC1CN(Cc2ccc(F)cc2)CC[C@@H]1CCOC(c1ccccc1)c1ccccc1
InChIKey: SEGLRXUOVKIQDG-FPSALIRRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of uptake from dopamine transporter in rat striatum using [3H]DA as radioligand
Measurement: IC50 = 4.05 nM (pChEMBL 8.390000343322754)
Descriptors: MW 419.54, ALogP 5.2, HBA 3, HBD 1, PSA 32.7, QED 0.54
Compound (SMILES): CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C
InChIKey: PQLXHQMOHUQAKB-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt phosphorylation in human insulin-stimulated A549 cells incubated for 2 hrs prior to insulin-induction measured after 30 mins by ELISA
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 407.58, ALogP 5.68, HBA 4, HBD 0, PSA 58.59, QED 0.15
Compound (SMILES): CC[N+]1(C/C2=C/CCCCCC2)CCC(NC(=O)C2c3cc(Cl)ccc3Oc3ccc(Cl)cc32)CC1.[I-]
InChIKey: FOAFBMYSXIGAOX-LQGGPMKRSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P51675
Assay: Inhibitory activity against [125I]-MIP-1 alpha binding to mouse CCR1 receptors.
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 528.54, ALogP 7.63, HBA 2, HBD 1, PSA 38.33, QED 0.32
Compound (SMILES): CCCCCCCCCCCCc1cccc(N2C(N)=NC(N)=NC2(C)C)c1
InChIKey: ZDOWVJFTJBBSAO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase from Pneumocystis carinii.
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 385.6, ALogP 5.34, HBA 5, HBD 2, PSA 80, QED 0.48
Compound (SMILES): CCCCCCCCCc1cccc(N2C(N)=NC(N)=NC2(C)C)c1
InChIKey: OYCWDHDJTHQWFU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase from Pneumocystis carinii.
Measurement: Ki = 2.399 nM (pChEMBL 8.619999885559082)
Descriptors: MW 343.52, ALogP 4.17, HBA 5, HBD 2, PSA 80, QED 0.66
Compound (SMILES): CCc1cccc(N2C(N)=NC(N)=NC2(C)C)c1
InChIKey: MBNBZXNACITBKV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR)
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 245.33, ALogP 1.43, HBA 5, HBD 2, PSA 80, QED 0.83
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: NUNBRHVOPFWRRG-RCEFDBTISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibition of delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 782.9, ALogP -1.27, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3cc(Cl)ccc3c2)n1
InChIKey: ONMGGZXFFLHFSX-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against tissue plasminogen activator
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 517.01, ALogP 5.55, HBA 5, HBD 2, PSA 107.08, QED 0.32
Compound (SMILES): CCOc1cccc(N2C(N)=NC(N)=NC2(C)C)c1
InChIKey: LYIAPCQBECZCGT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR)
Measurement: Ki = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 261.33, ALogP 1.27, HBA 6, HBD 2, PSA 89.23, QED 0.86
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C3=NCCN3C)cc2F)n(-c2cc3ccccc3cc2F)n1
InChIKey: XBCIKUZXKQMGHW-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity of compound against trypsin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.47, ALogP 4.56, HBA 5, HBD 1, PSA 62.52, QED 0.5
Compound (SMILES): N=C(N)S/C=C\C(=O)O
InChIKey: QEYNZJBVNYDZKZ-UPHRSURJSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 146.17, ALogP 0.21, HBA 3, HBD 3, PSA 87.17, QED 0.3
Compound (SMILES): OB(O)c1ccc(Cl)cc1Cl
InChIKey: QNEGDGPAXKYZHZ-UHFFFAOYSA-N
Target: Subtilisin Carlsberg (SINGLE PROTEIN), Bacillus licheniformis
UniProt: P00780
Assay: Competitive inhibition of Subtilisin Carlsberg enzyme from Bacillus lentus
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 190.82
Compound (SMILES): N=C(N)Nc1ccc(C(=O)O)cc1
InChIKey: SXTSBZBQQRIYCU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by stopped-flow assay
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 179.18, ALogP 0.69, HBA 2, HBD 4, PSA 99.2, QED 0.4
Compound (SMILES): CN(CC(=O)O)C(=N)N
InChIKey: CVSVTCORWBXHQV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 131.13, ALogP -1.1, HBA 2, HBD 3, PSA 90.41, QED 0.33
Compound (SMILES): OC1CCCCC1N1CCC(c2ccccc2)CC1
InChIKey: YSSBJODGIYRAMI-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of (-)-[3H]vesamicol from VAChT in Sprague-Dawley rat cerebral membrane after 60 mins by liquid scintillation counting in presence of DTG
Measurement: Ki = 33.9 nM (pChEMBL 7.46999979019165)
Descriptors: MW 259.39, ALogP 3.17, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): CC(C)c1ccc(NC(=O)N(CCc2ccc(SC(C)(C)C(=O)O)cc2)CCc2ccc(-c3ccccc3)cc2)cc1
InChIKey: CMFMDHVGTDZSEU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transcriptional activation in CV-1 cells expressing human Gal4-PPAR alpha ligand binding domain
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 580.79, ALogP 8.75, HBA 3, HBD 2, PSA 69.64, QED 0.16
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(N(Cc3ccc4ccc(C(=N)N)cc4c3)S(=O)(=O)CC(=O)O)cc2)CC1
InChIKey: NPBKHEMDWREFJJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG potassium channel expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 537.64, ALogP 3.39, HBA 6, HBD 4, PSA 160.87, QED 0.24
Compound (SMILES): CNc1cc(OC)c(C(=O)NC2CCN(Cc3ccccc3)C2C)cc1Cl
InChIKey: KRVOJOCLBAAKSJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to Rattus norvegicus (rat) wild type dopamine D2 receptor transfected in african green monkey COS7 cells after 1 hr by beta scintillation counting
Measurement: Kd = 0.014 nM (pChEMBL 10.850000381469727)
Descriptors: MW 387.91, ALogP 3.78, HBA 4, HBD 2, PSA 53.6, QED 0.79
Compound (SMILES): COC1(c2cc(F)cc(OCc3ccc4c(ccc(=O)n4C)c3)c2)CCOCC1
InChIKey: SLZBEPLWGGRZAY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase from human whole blood
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 397.45, ALogP 3.91, HBA 5, HBD 0, PSA 49.69, QED 0.66
Compound (SMILES): CC(C)CCn1c(=O)c2nc[nH]c2n(CC(C)C)c1=O
InChIKey: HRWQHFZQHIUCCC-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of Phosphodiesterase 2 from pig coronary artery
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 278.36, ALogP 1.59, HBA 5, HBD 1, PSA 72.68, QED 0.9
Compound (SMILES): CCCn1c(=O)c2c(ncn2C)n(CCC)c1=O
InChIKey: QVAYTZAGDQIWMB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 250.3, ALogP 0.72, HBA 6, HBD 0, PSA 61.82, QED 0.8
Compound (SMILES): N=C(N)c1cccc(C(=O)NCC(=O)NCC2CCC(CN)CC2)c1
InChIKey: FTSAAOMVOZMPMU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki <= 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 345.45, ALogP 0.58, HBA 4, HBD 5, PSA 134.09, QED 0.36
Compound (SMILES): OB(O)c1ccc(Br)cc1
InChIKey: QBLFZIBJXUQVRF-UHFFFAOYSA-N
Target: Subtilisin Carlsberg (SINGLE PROTEIN), Bacillus licheniformis
UniProt: P00780
Assay: Competitive inhibition of Subtilisin Carlsberg enzyme from Bacillus lentus
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 200.83
Compound (SMILES): Cn1c(=O)c2c(nc(-c3ccccc3)n2C)n(C)c1=O
InChIKey: MBYIBRUTNFFDFL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Ability to inhibit binding of [3H]-CGS- 21680 to adenosine A2A receptor in rat brain striatal membranes.
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 270.29, ALogP 0.64, HBA 6, HBD 0, PSA 61.82, QED 0.65
Compound (SMILES): COC1(c2cncs2)CCc2ccc(OCc3ccc4ccccc4c3)cc21
InChIKey: OPSLGEKMOXAZEB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory concentration against 5-lipoxygenase from human whole blood
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 387.5, ALogP 5.71, HBA 4, HBD 0, PSA 31.35, QED 0.44
Compound (SMILES): Cn1nc2nc(N)n3nc(-c4ccco4)nc3c2c1Nc1ccc(O)cc1
InChIKey: LCVAZAVJTMEJQT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]- MRE 308F20 binding from human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 362.35, ALogP 2.3, HBA 10, HBD 3, PSA 132.32, QED 0.42
Compound (SMILES): O=C1N(Cc2ccc(CO)cc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc(CO)cc1
InChIKey: XCVGQMUMMDXKCY-WZJLIZBTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Equilibrium constant for the interaction between inhibitor and HIV-1 Protease
Measurement: Kd = 3.83 nM (pChEMBL 8.420000076293945)
Descriptors: MW 566.7, ALogP 4.05, HBA 5, HBD 4, PSA 104.47, QED 0.23
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@@H](C(=O)N2CCC(C(=O)c3ccccc3)CC2)c2ccccc2)c1
InChIKey: SEXVRUMCMJFNTJ-XMMPIXPASA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against human trypsin
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 468.56, ALogP 3.56, HBA 4, HBD 3, PSA 116.35, QED 0.28
Compound (SMILES): CN(C)C(=N)c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cc3ccccc3cc2F)c(F)c1
InChIKey: OHAWXGAOPUKZCN-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity of compound against trypsin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.43, ALogP 5.46, HBA 4, HBD 2, PSA 74.01, QED 0.23
Compound (SMILES): OB(O)CCc1ccccc1
InChIKey: VPRUMANMDWQMNF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 17900 nM (pChEMBL 4.75)
Descriptors: MW 149.99
Compound (SMILES): COc1ccccc1NC(=O)N(CCCCC1CCCCC1)CCc1ccc(SC(C)(C)C(=O)O)cc1
InChIKey: HTSVLIQAAVXDEU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha-LBD expressed in HEK293 cells co-expressing GAL4-DBD after 16 to 19 hrs by beta lactamase reporter gene assay
Measurement: IC50 = 1.93 nM (pChEMBL 8.710000038146973)
Descriptors: MW 526.74, ALogP 7.48, HBA 4, HBD 2, PSA 78.87, QED 0.21
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3CN(C)C)cc2F)n(-c2cc3ccccc3cc2S(C)(=O)=O)n1
InChIKey: ZSCGTZBZPKJLMG-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory concentration of compound was determined against trypsin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 556.66, ALogP 5.86, HBA 6, HBD 1, PSA 84.3, QED 0.27
Compound (SMILES): CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(=O)NC2CCCCC2)cc1)C(=O)O
InChIKey: PKNYXWMTHFMHKD-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 502.77, ALogP 7.28, HBA 3, HBD 2, PSA 69.64, QED 0.23
Compound (SMILES): CCCCCCCN(CCc1ccc(SC(C)(C)C(=O)O)cc1)C(=O)Nc1ccc(F)cc1F
InChIKey: KYQNYMXQHLMADB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Cotransfection activity of compound against human Peroxisome proliferator activated receptor gamma was determined
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 492.63, ALogP 6.97, HBA 3, HBD 2, PSA 69.64, QED 0.23
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: BHSURCCZOBVHJJ-NWOHMYAQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibition of electrically evoked contractions in mouse vas deferens
Measurement: IC50 = 98.3 nM (pChEMBL 7.010000228881836)
Descriptors: MW 955.17, ALogP -0.11, HBA 13, HBD 11, PSA 329.92, QED 0.04
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3CN(C)C)cc2F)n(-c2ccc3cc(Cl)ccc3c2)n1
InChIKey: MTGLNKLJXIUNBV-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory concentration of compound was determined against trypsin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.02, ALogP 7.11, HBA 4, HBD 1, PSA 50.16, QED 0.26
Compound (SMILES): O[C@@H]1CCCC[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: YSSBJODGIYRAMI-IAGOWNOFSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of (-)-[3H]vesamicol from VAChT in Sprague-Dawley rat brain membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 84.2 nM (pChEMBL 7.079999923706055)
Descriptors: MW 259.39, ALogP 3.17, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): O=[N+]([O-])c1cccc(B(O)O)c1
InChIKey: ZNRGSYUVFVNSAW-UHFFFAOYSA-N
Target: Subtilisin Carlsberg (SINGLE PROTEIN), Bacillus licheniformis
UniProt: P00780
Assay: Competitive inhibition of Subtilisin Carlsberg enzyme from Bacillus lentus
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 166.93
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)n(-c2cc3ccccc3cc2S(C)(=O)=O)n1
InChIKey: FXGWYXPHUQWSQF-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory concentration of compound was determined against trypsin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 577.66, ALogP 5.2, HBA 7, HBD 1, PSA 115.2, QED 0.3
Compound (SMILES): Cc1ccc(C(=O)O)cc1
InChIKey: LPNBBFKOUUSUDB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 136.15, ALogP 1.69, HBA 1, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3CN)cc2F)n(-c2cc3ccccc3cc2F)n1
InChIKey: YXSYVMVOVUKREN-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory concentration of compound was determined against trypsin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.51, ALogP 5.99, HBA 4, HBD 2, PSA 72.94, QED 0.33
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)ccc1OC
InChIKey: UNRHXEPDKXPRTM-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.47, ALogP 1.7, HBA 5, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(N3CCOCC3=O)cc2F)n(-c2cc3ccccc3cc2S(C)(=O)=O)n1
InChIKey: DFEVWZOTMIUMOV-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory concentration of compound was determined against trypsin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.56, ALogP 3.49, HBA 7, HBD 1, PSA 110.6, QED 0.43
Compound (SMILES): CC(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
InChIKey: OSHKKYSYOUUOFF-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 327.39, ALogP 5.09, HBA 3, HBD 2, PSA 54.02, QED 0.52
Compound (SMILES): O=C(O)c1ccc(Cl)cc1
InChIKey: XRHGYUZYPHTUJZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 156.57, ALogP 2.04, HBA 1, HBD 1, PSA 37.3, QED 0.68
Compound (SMILES): CN1CCN(c2c3c(nc(N)n4nc(-c5ccco5)nc34)nn2C)CC1
InChIKey: ZJDDZFRXMHNEHD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]- MRE 308F20 binding from human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 353.39, ALogP 0.6, HBA 10, HBD 1, PSA 106.54, QED 0.56
Compound (SMILES): CCC(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: XWMQCIPHPXPSTF-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Tested for inhibition of arachidonic acid(AA) release from CHO cells in Human
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 650.75, ALogP 7.19, HBA 7, HBD 1, PSA 76.34, QED 0.17
Compound (SMILES): COC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O
InChIKey: QTQAWLPCGQOSGP-KSRBKZBZSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of 5-(3-(3-(6-amino-8-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-9H-purin-9-yl)propyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from recombinant HSP90beta (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 560.64, ALogP 2.41, HBA 9, HBD 3, PSA 163.48, QED 0.35
Compound (SMILES): CCCSc1c2c(nc(N)n3nc(-c4ccco4)nc23)nn1C
InChIKey: RZTHAJGTOALPFX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]- MRE 308F20 binding from human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 329.39, ALogP 2.36, HBA 9, HBD 1, PSA 100.06, QED 0.57
Compound (SMILES): COc1ccc(B(O)O)cc1
InChIKey: VOAAEKKFGLPLLU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 151.96
Compound (SMILES): CSc1c2c(nc(N)n3nc(-c4ccco4)nc23)nn1C
InChIKey: SKDHZLVHBMCDJG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]- MRE 308F20 binding from human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 301.34, ALogP 1.58, HBA 9, HBD 1, PSA 100.06, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(C)C)C(=O)N[C@@H](CS)C(N)=O
InChIKey: MLPOWHAMUPIMTC-XCQLYXDWSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Inhibitory concentration against Nicotinic acetylcholine receptor alpha7; Range is 0.5-8 nM
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1715
Compound (SMILES): COC1(c2nccs2)CCc2ccc(OCc3ccc4ccccc4c3)cc21
InChIKey: PHWUGPWQJTXVQO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human whole blood.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 387.5, ALogP 5.71, HBA 4, HBD 0, PSA 31.35, QED 0.44
Compound (SMILES): Nc1nc2c(cnn2CCc2ccccc2)c2nc(-c3ccc(OCC(=O)Nc4ccc(I)cc4)cc3)nn12
InChIKey: XLBXRUMMNFWOOC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]- MRE 308F20 binding from human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 630.45, ALogP 4.59, HBA 9, HBD 2, PSA 125.25, QED 0.24
Compound (SMILES): CCC(OC)(c1cccc(OCc2ccc3ccccc3c2)c1)c1nccs1
InChIKey: XYRDHZXSQUWVCD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human whole blood.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 389.52, ALogP 6.18, HBA 4, HBD 0, PSA 31.35, QED 0.38
Compound (SMILES): CN1CCN(Cc2ccc(-c3nc4c5cnn(CCc6ccccc6)c5nc(N)n4n3)o2)CC1
InChIKey: GMZHGYVDAKKQIT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]- MRE 308F20 binding from human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 457.54, ALogP 2.31, HBA 10, HBD 1, PSA 106.54, QED 0.41
Compound (SMILES): CC(=O)c1c(O)cc(O)c(C(C)=O)c1O
InChIKey: PIFFQYJYNWXNGE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 210.19, ALogP 1.21, HBA 5, HBD 3, PSA 94.83, QED 0.64
Compound (SMILES): CC(C)C(=O)c1c(C(C)C)nn2ccccc12
InChIKey: ZJVFLBOZORBYFE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 230.31, ALogP 3.3, HBA 3, HBD 0, PSA 34.37, QED 0.76
Compound (SMILES): O=C(NO)[C@H]1CN(Cc2ccc(Oc3ccc(F)cc3)cc2)C(=O)N1
InChIKey: NBBPYGNNDFCNNP-OAHLLOKOSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 345.33, ALogP 2.02, HBA 4, HBD 3, PSA 90.9, QED 0.57
Compound (SMILES): C[C@H](Cc1ccccc1)NCCCc1ccccc1
InChIKey: CYWPIEBWQAZHQX-MRXNPFEDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]pentazocine as radioligand
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 253.39, ALogP 3.84, HBA 1, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): O=C1N[C@@H](C(=O)NO)C[C@H]1c1ccc(Oc2ccc(F)cc2)cc1
InChIKey: TUIHSDQRXNNCLL-LSDHHAIUSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 330.32, ALogP 2.1, HBA 4, HBD 3, PSA 87.66, QED 0.59
Compound (SMILES): O=C(CCCc1ccc(I)cc1)OCCCc1c[nH]cn1
InChIKey: YTYOOWFUEIQRHQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at H3 receptor (unknown origin)
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 398.24, ALogP 3.51, HBA 3, HBD 1, PSA 54.98, QED 0.42
Compound (SMILES): O=C(O)C(=O)CC(=O)c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1
InChIKey: SLRLQBRWUMWEOZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 404.42, ALogP 4.07, HBA 5, HBD 1, PSA 89.9, QED 0.31
Compound (SMILES): CC[C@@]12CCN(CC3CC3)C(C(=O)c3ccc(O)cc31)[C@@H]2C
InChIKey: SEJUQQOPVAUETF-BKBNBNODSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Incorporation of [35S]GTP-gamma-S, into CHO membranes expressing human Opioid receptor kappa 1
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 299.41, ALogP 3.36, HBA 3, HBD 1, PSA 40.54, QED 0.93
Compound (SMILES): Cc1ccccc1NC(=N)Nc1ccccc1C
InChIKey: OPNUROKCUBTKLF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 239.32, ALogP 3.76, HBA 1, HBD 3, PSA 47.91, QED 0.55
Compound (SMILES): CN(CCc1ccc(Cl)c(Cl)c1)CCN1CCCC1
InChIKey: ASGIQUHBAVIOTI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 301.26, ALogP 3.56, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): COc1cc(C2c3cc4c(cc3C(O)[C@H]3COC(=O)C23)OCO4)cc(OC)c1OC
InChIKey: YJGVMLPVUAXIQN-PWWNIICYSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 414.41, ALogP 2.41, HBA 8, HBD 1, PSA 92.68, QED 0.76
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1.CS(=O)(=O)O
InChIKey: IRHXGOXEBNJUSN-YOXDLBRISA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 670.86, ALogP 3.09, HBA 7, HBD 5, PSA 166.75, QED 0.2
Compound (SMILES): Cc1nnc2n1-c1sc(CCC(=O)N3CCOCC3)cc1C(c1ccccc1Cl)=NC2
InChIKey: JGPJQFOROWSRRS-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibition of PAF-induced aggregation of rabbit washed platelets.
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 455.97, ALogP 3.43, HBA 7, HBD 0, PSA 72.61, QED 0.6
Compound (SMILES): C=CCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIKey: LGQCVMYAEFTEFN-VUOHQMJNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Ki value determined against Opioid receptor mu 1 using [3H]DAMGO at the Kd concentration 0.57 nM
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 257.38, ALogP 3.1, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): OB(O)c1cccc(-c2ccccc2)c1
InChIKey: GOXICVKOZJFRMB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Wistar rat brain FAAH assessed as [3H]arachidonoylethanolamide hydrolysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 198.03
Compound (SMILES): O=c1[nH]c(=O)n(C2CCCO2)cc1F
InChIKey: WFWLQNSHRPWKFK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 200.17, ALogP -0.02, HBA 4, HBD 1, PSA 64.09, QED 0.69
Compound (SMILES): CC(C)(C)c1nc2c3ccc(F)cc3c3c(=O)[nH]ccc3c2[nH]1
InChIKey: VNDWQCSOSCCWIP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ALK
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 309.34, ALogP 3.99, HBA 2, HBD 2, PSA 61.54, QED 0.48
Compound (SMILES): C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)/C=C/C(=O)O1
InChIKey: KQNZDYYTLMIZCT-KQPMLPITSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 280.36, ALogP 1.96, HBA 4, HBD 2, PSA 66.76, QED 0.53
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C(=N)N(C)C)cc2F)n(-c2cc3ccccc3cc2F)n1
InChIKey: DXDQWWHTNHJMLG-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity of compound against tissue type plasminogen activator
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.46, ALogP 4.75, HBA 4, HBD 2, PSA 74.01, QED 0.36
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(SCc2ccccc2)c1
InChIKey: DGQWEZFLVCMZJD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human dihydrofolate reductase (DHFR)
Measurement: Ki = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 339.47, ALogP 3.16, HBA 6, HBD 2, PSA 80, QED 0.84