lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ncnc(Nc2ccc(OCc3ccccc3)c(Cl)c2)c1-c1nnc(CCN2CCOCC2)o1
InChIKey: ASRPLHQXFWEEDQ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 507.98, ALogP 3.96, HBA 10, HBD 2, PSA 124.45, QED 0.34
Compound (SMILES): COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
InChIKey: JTZZSQYMACOLNN-VDWJNHBNSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Enzymatic Assay: The aim of this in vitro assay was to measure the inhibition of HCV NS3/4A protease complexes by the compounds of the present invention. This assay provides an indication of how effective compounds of the present invention would be in inhibiting HCV NS3/4A proteolytic activity. The inhibition of full-length hepatitis C NS3 protease enzyme was measured essentially as described in Poliakov, 2002 Prot Expression & Purification 25 363 371. Briefly, the hydrolysis of a depsipeptide substrate,Â  Ac-DED(Edans)EEAbuÃ[COO]ASK(Dabcyl)-NH2 (AnaSpec, San Jose, USA), was measured spectrofluorometrically in the presence of a peptide cofactor, KKGSVVIVGRIVLSGK (Ã¢ Â«ke Engstrom, Department of Medical Biochemistry and Microbiology, Uppsala University, Sweden). [Landro, 1997 #Biochem 36 9340-9348].
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 749.96, ALogP 5.25, HBA 10, HBD 2, PSA 156.89, QED 0.29
Compound (SMILES): CC(C)CC(O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CCN)CC1
InChIKey: IKTNZHMAWQNOLP-XQZUBTRRSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity to MC5 receptor
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 535.52, ALogP 3.8, HBA 5, HBD 3, PSA 98.9, QED 0.43
Compound (SMILES): CNCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2C(O)CC(C)C)CC1
InChIKey: AXBQVTBYSIEJPU-XQZUBTRRSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity to MC3 receptor
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 535.52, ALogP 3.67, HBA 5, HBD 3, PSA 84.91, QED 0.43
Compound (SMILES): O=C(COc1cccc(Cl)c1)NC1CCN(Cc2ccn(-c3ccc(OC(F)(F)F)cc3)c2)CC1
InChIKey: KNFCUBWPKYSSNK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by Patch clamp assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 507.94, ALogP 5.19, HBA 5, HBD 1, PSA 55.73, QED 0.46
Compound (SMILES): CC(C)CC(N)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CCN)CC1
InChIKey: QVAVMOYDEXISTD-XMMISQBUSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity to MC5 receptor
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 534.53, ALogP 3.76, HBA 5, HBD 3, PSA 104.69, QED 0.43
Compound (SMILES): O=c1oc2ccccc2cc1-c1ccccc1
InChIKey: HWDSXZLYIKESML-UHFFFAOYSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 222.24, ALogP 3.46, HBA 2, HBD 0, PSA 30.21, QED 0.59
Compound (SMILES): NC(=O)CCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: REOQLMWUAQOHPO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cdc2/cyclin B assessed as inhibition of histone H1 phosphorylation in human HT29 cells
Measurement: IC50 > 3400 nM (pChEMBL 5.468999862670898)
Descriptors: MW 433.85, ALogP 3.58, HBA 5, HBD 3, PSA 114.42, QED 0.43
Compound (SMILES): N#CCCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: WQQQJDAMPWMJLM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cdc2/cyclin B assessed as inhibition of histone H1 phosphorylation in human HT29 cells
Measurement: IC50 > 3400 nM (pChEMBL 5.468999862670898)
Descriptors: MW 415.84, ALogP 4.62, HBA 5, HBD 2, PSA 95.12, QED 0.48
Compound (SMILES): COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@@H]1C3
InChIKey: NXNRAECHCJZNRF-JBACZVJFSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP expressed in MDCK cells by pheophorbide A assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 469.58, ALogP 3.64, HBA 5, HBD 2, PSA 100.73, QED 0.63
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CC(O)CO
InChIKey: UTNPHCAOJSTUCO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 436.85, ALogP 3.06, HBA 6, HBD 4, PSA 111.79, QED 0.37
Compound (SMILES): Cc1c(N(C)CS(=O)(=O)[O-])c(=O)n(-c2ccccc2)n1C.[Na+]
InChIKey: DJGAAPFSPWAYTJ-UHFFFAOYSA-M
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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 311.36, ALogP 0.77, HBA 6, HBD 1, PSA 84.54, QED 0.84
Compound (SMILES): CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(S(C)(=O)=O)cc1
InChIKey: MVGSNCBCUWPVDA-MFOYZWKCSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 372.42, ALogP 4.03, HBA 3, HBD 1, PSA 71.44, QED 0.88
Compound (SMILES): CN(C)CCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4)cc21)C(=O)NC3=O
InChIKey: GKROVVTVYGBAEB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 399.45, ALogP 3.61, HBA 5, HBD 2, PSA 74.57, QED 0.51
Compound (SMILES): NCCC(=O)NCCc1c[nH]cn1
InChIKey: ANRUJJLGVODXIK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 182.23, ALogP -0.58, HBA 3, HBD 3, PSA 83.8, QED 0.57
Compound (SMILES): CN[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]5C(=O)N(C)C[C@@]54CC[C@@H]32)C1
InChIKey: YLAZTJOMKRZOCO-IRJMEDETSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from histamine H3 receptor in rat cortex
Measurement: Ki = 24.55 nM (pChEMBL 7.610000133514404)
Descriptors: MW 342.53, ALogP 3.61, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): CC(=O)N(C)[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]5[C@H](C)N(C)C[C@@]54CC[C@@H]32)C1
InChIKey: SMOKXAYUYIKLDV-HARDVPCQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from histamine H3 receptor in rat cortex
Measurement: Ki = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 384.61, ALogP 4.73, HBA 2, HBD 0, PSA 23.55, QED 0.61
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCN1CCOCC1
InChIKey: BGUOULYMBRTBAW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cdc2/cyclin B assessed as inhibition of histone H1 phosphorylation in human HT29 cells
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 475.93, ALogP 4.04, HBA 6, HBD 2, PSA 83.8, QED 0.44
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1)cc1c2c2cc(O)ccc2n1CCn1ccnc1
InChIKey: ARBSTLGRZNKZRL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 422.44, ALogP 3.95, HBA 6, HBD 2, PSA 89.15, QED 0.43
Compound (SMILES): C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)C(=O)C6CC6)CC[C@]5(C)[C@H]4CC[C@]23CN1C
InChIKey: LCZAZRCQHQJMDO-CVFFWCAWSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from histamine H3 receptor in rat cortex
Measurement: Ki = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 410.65, ALogP 5.12, HBA 2, HBD 0, PSA 23.55, QED 0.59
Compound (SMILES): C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)C(=O)c6ccccc6)CC[C@]5(C)[C@H]4CC[C@]23CN1C
InChIKey: TTZKMXJRVUDQEX-HKUZGXNYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from histamine H3 receptor in rat cortex
Measurement: Ki = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 446.68, ALogP 6.02, HBA 2, HBD 0, PSA 23.55, QED 0.52
Compound (SMILES): C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)C(=O)c6ccc(C#N)cc6)CC[C@]5(C)[C@H]4CC[C@]23CN1C
InChIKey: BGHMFFCWINSZMO-YTLNYRDXSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from histamine H3 receptor in rat cortex
Measurement: Ki = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 471.69, ALogP 5.89, HBA 3, HBD 0, PSA 47.34, QED 0.51
Compound (SMILES): CNCCCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: ZVUWIVSUGDFQFO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cdc2/cyclin B assessed as inhibition of histone H1 phosphorylation in human HT29 cells
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 433.9, ALogP 4.31, HBA 5, HBD 3, PSA 83.36, QED 0.32
Compound (SMILES): N#C/C(=C\c1cccnc1)c1nc2ccccc2[nH]1
InChIKey: FFRPRCXHZNQCIA-XYOKQWHBSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 246.27, ALogP 3.02, HBA 3, HBD 1, PSA 65.36, QED 0.71
Compound (SMILES): N#C/C(=C\c1ccncc1)c1nc2ccccc2[nH]1
InChIKey: UAYSGZKWDMQVHC-FMIVXFBMSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 246.27, ALogP 3.02, HBA 3, HBD 1, PSA 65.36, QED 0.71
Compound (SMILES): C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)C(=O)c6ccncc6)CC[C@]5(C)[C@H]4CC[C@]23CN1C
InChIKey: SIAZZAOZIXBLFV-YRAUUYEASA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from histamine H3 receptor in rat cortex
Measurement: Ki = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 447.67, ALogP 5.42, HBA 3, HBD 0, PSA 36.44, QED 0.57
Compound (SMILES): C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)C(=O)Cc6cccs6)CC[C@]5(C)[C@H]4CC[C@]23CN1C
InChIKey: WCWGMGFUWKBZKE-FAZCMBORSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from histamine H3 receptor in rat cortex
Measurement: Ki = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 466.74, ALogP 6.01, HBA 3, HBD 0, PSA 23.55, QED 0.51
Compound (SMILES): C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)c6ccc(C#N)cc6)CC[C@]5(C)[C@H]4CC[C@]23CN1C
InChIKey: VPUJJAUTVKQOIW-HLOIHJJFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from histamine H3 receptor in rat cortex
Measurement: Ki = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 443.68, ALogP 6.26, HBA 3, HBD 0, PSA 30.27, QED 0.51
Compound (SMILES): COC(=O)N(C)[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]5[C@H](C)N(C)C[C@@]54CC[C@@H]32)C1
InChIKey: NFCMVAIYQLNHGO-ARDBEANASA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from histamine H3 receptor in rat cortex
Measurement: Ki = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 400.61, ALogP 4.95, HBA 3, HBD 0, PSA 32.78, QED 0.58
Compound (SMILES): CN(C)CCCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4)cc21)C(=O)NC3=O
InChIKey: PQYWWLYGKICJKM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 413.48, ALogP 4, HBA 5, HBD 2, PSA 74.57, QED 0.49
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1)cc1c2c2cc(O)ccc2n1CCCN1CCOCC1
InChIKey: BVFLFSVYYYECQF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 455.51, ALogP 3.77, HBA 6, HBD 2, PSA 83.8, QED 0.45
Compound (SMILES): N#C/C(=C\c1ccccn1)c1nc2ccccc2s1
InChIKey: GJGQVPXHUUNRPB-PKNBQFBNSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1424, AID1448]
Measurement: EC50 = 672 nM (pChEMBL 6.170000076293945)
Descriptors: MW 263.32, ALogP 3.76, HBA 4, HBD 0, PSA 49.57, QED 0.66
Compound (SMILES): COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)[C@@H](N)C(C)C)c(OC)c2)ccc1OC(=O)[C@@H](N)C(C)C
InChIKey: RVFUPBDRJITFOE-ILTOYGKPSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of 20S proteasome in human K562 cells using Suc-LLVYaminoluciferin as substrate after 2 hrs by luminescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 566.65, ALogP 3.74, HBA 10, HBD 2, PSA 157.24, QED 0.15
Compound (SMILES): C[C@H](NC[C@H](O)CP(=O)(O)Cc1ccccc1)c1ccc(Cl)c(Cl)c1
InChIKey: ZODSPDOOCZZEIM-BBRMVZONSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 402.26, ALogP 4.48, HBA 3, HBD 3, PSA 69.56, QED 0.57
Compound (SMILES): CC(C)CC(O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CN(C)C)CC1
InChIKey: ADIWESTUTGHTPP-RMVMEJTISA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity to MC5 receptor
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 549.54, ALogP 4.01, HBA 5, HBD 2, PSA 76.12, QED 0.47
Compound (SMILES): C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)C(=O)N(C)C)CC[C@]5(C)[C@H]4CC[C@]23CN1C
InChIKey: NAILHUFRTWZJDC-MYMCCPEBSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from histamine H3 receptor in rat cortex
Measurement: Ki = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 413.65, ALogP 4.86, HBA 2, HBD 0, PSA 26.79, QED 0.57
Compound (SMILES): C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)S(=O)(=O)N(C)C)CC[C@]5(C)[C@H]4CC[C@]23CN1C
InChIKey: FCYPHPNRZQRBEL-DPBQVHGISA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from histamine H3 receptor in rat cortex
Measurement: Ki = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 449.71, ALogP 3.99, HBA 3, HBD 0, PSA 43.86, QED 0.61
Compound (SMILES): CCS(=O)(=O)N(C)[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]5[C@H](C)N(C)C[C@@]54CC[C@@H]32)C1
InChIKey: DKOXTCXEUFUUGQ-DPBQVHGISA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from histamine H3 receptor in rat cortex
Measurement: Ki = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 434.69, ALogP 4.53, HBA 3, HBD 0, PSA 40.62, QED 0.61
Compound (SMILES): C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)S(=O)(=O)c6ccccc6)CC[C@]5(C)[C@H]4CC[C@]23CN1C
InChIKey: FZLIDMOQKQJOOQ-QXOXAHKFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from histamine H3 receptor in rat cortex
Measurement: Ki = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 482.73, ALogP 5.57, HBA 3, HBD 0, PSA 40.62, QED 0.53
Compound (SMILES): Cc1ccc(-c2noc(-c3ccc(C(=O)C(F)(F)F)s3)n2)cc1
InChIKey: BZRIFGXMSJPZSX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 338.31, ALogP 4.52, HBA 5, HBD 0, PSA 55.99, QED 0.66
Compound (SMILES): Cc1ccc(-c2nnc(-c3ccc(C(=O)C(F)(F)F)s3)o2)cc1
InChIKey: HZCZPYKKBAOQBJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 338.31, ALogP 4.52, HBA 5, HBD 0, PSA 55.99, QED 0.66
Compound (SMILES): O=C(c1ccc(-c2nc(-c3cccs3)no2)s1)C(F)(F)F
InChIKey: HYKSAOKILFBKEU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 330.31, ALogP 4.27, HBA 6, HBD 0, PSA 55.99, QED 0.67
Compound (SMILES): O=C(c1ccc(-c2nnc(-c3cccs3)o2)s1)C(F)(F)F
InChIKey: SDZYIFVVCCKFKG-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 330.31, ALogP 4.27, HBA 6, HBD 0, PSA 55.99, QED 0.67
Compound (SMILES): Cc1cccc(-c2noc(-c3ccc(C(=O)C(F)(F)F)s3)n2)c1
InChIKey: XGEHSSFSEZXGQR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 6540 nM (pChEMBL 5.179999828338623)
Descriptors: MW 338.31, ALogP 4.52, HBA 5, HBD 0, PSA 55.99, QED 0.66
Compound (SMILES): O=C(c1ccc(-c2nc(-c3cccc(C(F)(F)F)c3)no2)s1)C(F)(F)F
InChIKey: BNCPNGFUQKXKQH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 392.28, ALogP 5.23, HBA 5, HBD 0, PSA 55.99, QED 0.45
Compound (SMILES): Cc1cc(CNC(=O)c2cc(-c3ccc(C(C)C)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O
InChIKey: ICQSHZWOSZQXQP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma receptor by cell based transient transfection assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 449.55, ALogP 4.69, HBA 5, HBD 2, PSA 93.45, QED 0.52
Compound (SMILES): Cc1cc(CNC(=O)c2cc(-c3ccc(CC(C)C)cc3)nn2C)ccc1OC(C)(C)C(=O)O
InChIKey: QASOYNCNSYBPTE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma receptor by cell based transient transfection assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 463.58, ALogP 4.77, HBA 5, HBD 2, PSA 93.45, QED 0.48
Compound (SMILES): Cc1cc(CNC(=O)c2cc(-c3ccc(CC(C)C)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O
InChIKey: RZKIWMZPDRGCSP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma receptor by cell based transient transfection assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 463.58, ALogP 4.77, HBA 5, HBD 2, PSA 93.45, QED 0.48
Compound (SMILES): CCn1nc(-c2ccc(C(C)(C)C)cc2)cc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)c(C)c1
InChIKey: OTOWLPBTZHONBE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma receptor by cell based transient transfection assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 477.61, ALogP 5.35, HBA 5, HBD 2, PSA 93.45, QED 0.46
Compound (SMILES): CNCc1ccc(Cl)cc1Oc1ccc(Cl)c(C)c1
InChIKey: OYPUPHAIQNBOIY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 296.2, ALogP 4.81, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): CNCc1ccc(Cl)cc1Oc1cccc(Cl)c1
InChIKey: LUADZZDXMMUMIJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 282.17, ALogP 4.51, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): CNCc1ccc(Cl)cc1Oc1ccc(F)c(C)c1
InChIKey: KUWISOBIRVPNDN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel
Measurement: IC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 279.74, ALogP 4.3, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): CNCc1ccc(Cl)cc1Oc1ccc(F)c(Cl)c1
InChIKey: CPLHAFLWFOQFKD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 300.16, ALogP 4.64, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): CNCc1ccc(Cl)cc1Oc1ccc(F)c(C(F)(F)F)c1
InChIKey: GHUHMNXJEGXLAR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel
Measurement: IC50 = 873 nM (pChEMBL 6.059999942779541)
Descriptors: MW 333.71, ALogP 5.01, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): CNCc1ccc(Cl)cc1Oc1ccc(Cl)c(F)c1
InChIKey: VHFYWGRJQKGNOJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 300.16, ALogP 4.64, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): Cc1ccccc1OC1c2ccccc2CC1(O)CN
InChIKey: LXXOMHAIVSCBSY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT transfected in HEK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.34, ALogP 2.36, HBA 3, HBD 2, PSA 55.48, QED 0.9
Compound (SMILES): Cc1ccccc1O[C@H]1c2ccccc2C[C@@]1(O)CN
InChIKey: LXXOMHAIVSCBSY-DLBZAZTESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT transfected in HEK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.34, ALogP 2.36, HBA 3, HBD 2, PSA 55.48, QED 0.9
Compound (SMILES): CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1ccccc1F
InChIKey: VQXFWDGKPFYMCF-DLBZAZTESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT transfected in HEK cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 287.33, ALogP 2.45, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1ccccc1Cl
InChIKey: OPZIFOOJYWJNSE-DLBZAZTESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT transfected in HEK cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 303.79, ALogP 2.97, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): CCc1ccccc1O[C@H]1c2ccccc2C[C@@]1(O)CNC
InChIKey: OOXPOUDWMPWCQG-RBUKOAKNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT transfected in HEK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.4, ALogP 2.88, HBA 3, HBD 2, PSA 41.49, QED 0.89
Compound (SMILES): CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1ccccc1OC
InChIKey: QKJSLGBMXQASRH-ZWKOTPCHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT transfected in HEK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.37, ALogP 2.32, HBA 4, HBD 2, PSA 50.72, QED 0.89
Compound (SMILES): O=C(c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)no2)s1)C(F)(F)F
InChIKey: BEILZWUUQVPWGE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.28, ALogP 5.23, HBA 5, HBD 0, PSA 55.99, QED 0.45
Compound (SMILES): CCn1nc(C(=O)NCc2ccc(OC(C)(C)C(=O)O)c(C)c2)cc1-c1ccc(C(C)(C)C)cc1
InChIKey: AUKXWOYKKNDADD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma receptor by cell based transient transfection assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 477.61, ALogP 5.35, HBA 5, HBD 2, PSA 93.45, QED 0.46
Compound (SMILES): CC1(CC(=O)NCCNc2ccnc3cc(Cl)ccc23)CC2(CCCCC2)OO1
InChIKey: PCBPNOBJASOPBO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 417.94, ALogP 4.62, HBA 5, HBD 2, PSA 72.48, QED 0.53
Compound (SMILES): COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c2cnc(Nc3ccc(OCCN4CCCC4)cc3)nc21
InChIKey: CAQLNQYCCKYWJX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 543.72, ALogP 6.22, HBA 9, HBD 2, PSA 89.36, QED 0.22
Compound (SMILES): COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c2cnc(Nc3ccc(OCCN4CCCC4)c(F)c3)nc21
InChIKey: CLLDBMRRUZYRLR-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of flag-tagged ACK1 autophosphorylation expressed in human 293 cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 561.71, ALogP 6.36, HBA 9, HBD 2, PSA 89.36, QED 0.21
Compound (SMILES): CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1ccccc1SC
InChIKey: BZEJZLOEKMOQPW-ZWKOTPCHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT transfected in HEK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.44, ALogP 3.04, HBA 4, HBD 2, PSA 41.49, QED 0.83
Compound (SMILES): O=C1N(CCc2ccccc2)CO[C@]12CC[C@@]1(O)[C@@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5
InChIKey: IMLJQNMWCNYNHH-CYKNRNIWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 8.66 nM (pChEMBL 8.0600004196167)
Descriptors: MW 502.61, ALogP 2.75, HBA 6, HBD 2, PSA 82.47, QED 0.65
Compound (SMILES): O=C(NC[C@]12CC[C@@]3(O1)[C@@H]1Cc4ccc(O)cc4[C@@]3(CCN1CC1CC1)C2)c1ccccc1
InChIKey: XFDJCAOJNOATOO-DQFDVREHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: IC50 = 0.303 nM (pChEMBL 9.520000457763672)
Descriptors: MW 444.58, ALogP 3.79, HBA 4, HBD 2, PSA 61.8, QED 0.74
Compound (SMILES): CCOc1ccccc1Oc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1C(=O)Nc1c(C)cccc1C
InChIKey: HXBMTVMACYGAGE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 538.65, ALogP 5.69, HBA 8, HBD 3, PSA 100.64, QED 0.25
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)c2cc(O)ccc2O)cc1
InChIKey: OQXREQZOGOFYJC-UHFFFAOYSA-N
Target: Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNG3
Assay: Inhibition of Mycobacterium tuberculosis FabH
Measurement: IC50 = 31.4 nM (pChEMBL 7.5)
Descriptors: MW 307.33, ALogP 1.89, HBA 5, HBD 3, PSA 103.7, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)Nc2nc3ccccc3c3cn(-c4ccccc4)nc23)o1
InChIKey: GJTDNSBMXJSRCK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor expressed in CHO cells assessed as inhibition of CI-IB-MECA-mediated inhibition of cAMP accumulation by competition protein binding assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 368.4, ALogP 4.73, HBA 5, HBD 1, PSA 72.95, QED 0.5
Compound (SMILES): CN1N=C(N)c2cn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c3ncnc1c23
InChIKey: URLYINUFLXOMHP-HTVVRFAVSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 400.29, ALogP -1.77, HBA 11, HBD 5, PSA 188.78, QED 0.37
Compound (SMILES): O=C(c1ccc(-c2nc(-c3ccc(F)cc3)no2)s1)C(F)(F)F
InChIKey: YOHGFGBUOGYNHX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 342.27, ALogP 4.35, HBA 5, HBD 0, PSA 55.99, QED 0.52
Compound (SMILES): O=C(c1ccc(-c2nc(-c3ccc(F)cc3F)no2)s1)C(F)(F)F
InChIKey: ZODJGPAXHPYDLJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 360.26, ALogP 4.49, HBA 5, HBD 0, PSA 55.99, QED 0.51
Compound (SMILES): O=C(c1ccc(-c2nc(-c3ccc(Cl)cc3Cl)no2)s1)C(F)(F)F
InChIKey: RUWUMOMQAUPQAM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 393.17, ALogP 5.52, HBA 5, HBD 0, PSA 55.99, QED 0.55
Compound (SMILES): CC(C)(C)c1ccc(-c2noc(-c3ccc(C(=O)C(F)(F)F)s3)n2)cc1
InChIKey: OYODCWRDYHHIFP-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 380.39, ALogP 5.51, HBA 5, HBD 0, PSA 55.99, QED 0.56
Compound (SMILES): O=C(c1ccc(-c2nc(-c3ccccn3)no2)s1)C(F)(F)F
InChIKey: UWMKQNCALZOYBT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 325.27, ALogP 3.61, HBA 6, HBD 0, PSA 68.88, QED 0.69
Compound (SMILES): O=C(c1ccc(-c2nc(-c3cccnc3)no2)s1)C(F)(F)F
InChIKey: OQXFPVADHVSUEH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 325.27, ALogP 3.61, HBA 6, HBD 0, PSA 68.88, QED 0.69
Compound (SMILES): C=CCn1nc(-c2ccc(C(C)(C)C)cc2)cc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)c(C)c1
InChIKey: DZHZNVPNJXPNRR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma receptor by cell based transient transfection assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 489.62, ALogP 5.51, HBA 5, HBD 2, PSA 93.45, QED 0.39
Compound (SMILES): C=CCn1nc(C(=O)NCc2ccc(OC(C)(C)C(=O)O)c(C)c2)cc1-c1ccc(C(C)(C)C)cc1
InChIKey: SXMPFVUTKBRPST-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma receptor by cell based transient transfection assay
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 489.62, ALogP 5.51, HBA 5, HBD 2, PSA 93.45, QED 0.39
Compound (SMILES): COCCn1nc(-c2ccc(C(C)(C)C)cc2)cc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)c(C)c1
InChIKey: HZIOXHZMCMSLJZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma receptor by cell based transient transfection assay
Measurement: EC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 507.63, ALogP 4.97, HBA 6, HBD 2, PSA 102.68, QED 0.4
Compound (SMILES): COCCn1nc(C(=O)NCc2ccc(OC(C)(C)C(=O)O)c(C)c2)cc1-c1ccc(C(C)(C)C)cc1
InChIKey: OMPVSODEIZVPQA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma receptor by cell based transient transfection assay
Measurement: EC50 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 507.63, ALogP 4.97, HBA 6, HBD 2, PSA 102.68, QED 0.4
Compound (SMILES): CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1ccccc1CO
InChIKey: CJCQYKYOUMGRPX-ZWKOTPCHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT transfected in HEK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.37, ALogP 1.81, HBA 4, HBD 3, PSA 61.72, QED 0.79
Compound (SMILES): CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1cccc(C)c1C
InChIKey: BLWMSZSENYHERE-RBUKOAKNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT transfected in HEK cells
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 297.4, ALogP 2.93, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1ccc(C)cc1C
InChIKey: BCZUZJIUZQQTDT-RBUKOAKNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT transfected in HEK cells
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 297.4, ALogP 2.93, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1cccc(F)c1C
InChIKey: LTGCAGJRXIORIR-ZWKOTPCHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT transfected in HEK cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 301.36, ALogP 2.76, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1ccc(F)cc1C
InChIKey: BLPFKCJJWVVUNI-ZWKOTPCHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT transfected in HEK cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 301.36, ALogP 2.76, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1cc(F)ccc1C
InChIKey: KIAUBZBIKKPZNR-ZWKOTPCHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT transfected in HEK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.36, ALogP 2.76, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: HBUBKKRHXORPQB-FJFJXFQQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to adenosine A1 receptor in rat brain membranes by measuring displacement of specific [3H]PIA as radioligand.
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 285.24, ALogP -1.84, HBA 9, HBD 4, PSA 139.54, QED 0.47
Compound (SMILES): O=C(c1ccc(-c2nc(-c3ccncc3)no2)s1)C(F)(F)F
InChIKey: LMQNGVNXXKVSAT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.27, ALogP 3.61, HBA 6, HBD 0, PSA 68.88, QED 0.69
Compound (SMILES): O=C(c1ccc(-c2nc(Cc3cccs3)no2)s1)C(F)(F)F
InChIKey: AVTYXXHFKLUIQU-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 344.34, ALogP 4.2, HBA 6, HBD 0, PSA 55.99, QED 0.67
Compound (SMILES): O=C(Cc1noc(-c2ccc(C(=O)C(F)(F)F)s2)n1)N1CCCC1
InChIKey: TYVAUJDHKZVDDN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 359.33, ALogP 2.71, HBA 6, HBD 0, PSA 76.3, QED 0.78
Compound (SMILES): O=C1COc2ccccc2N1Cc1noc(-c2ccc(C(=O)C(F)(F)F)s2)n1
InChIKey: ASCINMAZWGAFOZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 409.35, ALogP 3.47, HBA 7, HBD 0, PSA 85.53, QED 0.61
Compound (SMILES): O=C(c1ccc(-c2nc(COc3ccc(-c4nnco4)cc3)no2)s1)C(F)(F)F
InChIKey: JVTOOESMFVITDU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 422.34, ALogP 4.17, HBA 9, HBD 0, PSA 104.14, QED 0.43
Compound (SMILES): O=c1[nH]cnc2[nH]c(-c3ccnc(/C=C/c4ccc(CN5CCOCC5)cc4)c3)cc12
InChIKey: AWZFCQRICMFIES-AATRIKPKSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 413.48, ALogP 3.32, HBA 5, HBD 2, PSA 86.9, QED 0.52
Compound (SMILES): CN(C)CCOc1ccc(/C=C/c2cc(-c3cc4c(=O)[nH]cnc4[nH]3)ccn2)cc1
InChIKey: RLAJOHAIIACFAM-ZZXKWVIFSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 401.47, ALogP 3.42, HBA 5, HBD 2, PSA 86.9, QED 0.5
Compound (SMILES): Cc1cc(CNC(=O)c2cc(-c3ccc(C(C)(C)C)cc3)n(CCN3CCOCC3)n2)ccc1OC(C)(C)C(=O)O
InChIKey: DXXVQQWYZBGCPX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma receptor by cell based transient transfection assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 562.71, ALogP 4.66, HBA 7, HBD 2, PSA 105.92, QED 0.37
Compound (SMILES): Cc1cc(CNC(=O)c2cc(-c3ccc(C(C)(C)C)cc3)n(Cc3ccccc3)n2)ccc1OC(C)(C)C(=O)O
InChIKey: POJKJAGKSKBXAQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma receptor by cell based transient transfection assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 539.68, ALogP 6.38, HBA 5, HBD 2, PSA 93.45, QED 0.26
Compound (SMILES): CCn1nc(C(=O)NCc2ccc(OC(C)(C)C(=O)O)c(OC)c2)cc1-c1ccc(C(C)(C)C)cc1
InChIKey: RRZTUCGMIFUIDD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma receptor by cell based transient transfection assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 493.6, ALogP 5.05, HBA 6, HBD 2, PSA 102.68, QED 0.43
Compound (SMILES): CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1c(C)cccc1F
InChIKey: VQGISMYTICCORC-ZWKOTPCHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT transfected in HEK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.36, ALogP 2.76, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1cccc(O)c1C
InChIKey: RPJFGKOZZHLXFS-ZWKOTPCHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT transfected in HEK cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 299.37, ALogP 2.33, HBA 4, HBD 3, PSA 61.72, QED 0.81
Compound (SMILES): CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1ccc(O)cc1C
InChIKey: JZKRUQHCKJXZSS-ZWKOTPCHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT transfected in HEK cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 299.37, ALogP 2.33, HBA 4, HBD 3, PSA 61.72, QED 0.81
Compound (SMILES): CS(=O)(=O)Cc1noc(-c2ccc(C(=O)C(F)(F)F)s2)n1
InChIKey: AQCULNMHTOBDQM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 340.3, ALogP 2.09, HBA 7, HBD 0, PSA 90.13, QED 0.79
Compound (SMILES): CCCS(=O)(=O)Cc1noc(-c2ccc(C(=O)C(F)(F)F)s2)n1
InChIKey: ANGRBZMMPDQGNC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 368.36, ALogP 2.87, HBA 7, HBD 0, PSA 90.13, QED 0.73
Compound (SMILES): O=C(c1ccc(-c2nc(CS(=O)(=O)c3cccs3)no2)s1)C(F)(F)F
InChIKey: GJBRKLVHIOIDHV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 408.4, ALogP 3.58, HBA 8, HBD 0, PSA 90.13, QED 0.6
Compound (SMILES): O=C(c1ccc(-c2nc(CS(=O)(=O)Cc3ccc(F)cc3)no2)s1)C(F)(F)F
InChIKey: YQEDPXDHNQVERX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 6550 nM (pChEMBL 5.179999828338623)
Descriptors: MW 434.39, ALogP 3.8, HBA 7, HBD 0, PSA 90.13, QED 0.43
Compound (SMILES): Cc1noc(-c2ccc(C(=O)C(F)(F)F)s2)n1
InChIKey: PHNUPEDOQIENBU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 purified from HEK293 cells by Western blot
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 262.21, ALogP 2.85, HBA 5, HBD 0, PSA 55.99, QED 0.78
Compound (SMILES): O=C(O)/C=C1\CCCc2ccccc2[C@H]1O
InChIKey: UADPGHINQMWEAG-FROQITRMSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 218.25, ALogP 2.07, HBA 2, HBD 2, PSA 57.53, QED 0.56
Compound (SMILES): O=C(O)/C=C1\CCCc2ccccc2C1O
InChIKey: UADPGHINQMWEAG-CSKARUKUSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]HOCPCA from native CaMK2alpha in rat brain cortical membrane homogenates measured after 1 hr by TopCount scintillation counting method
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 218.25, ALogP 2.07, HBA 2, HBD 2, PSA 57.53, QED 0.56
Compound (SMILES): COc1cc(CNC(=O)c2cc(-c3ccc(C(C)(C)C)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O
InChIKey: KVEBPUYXZVOHOR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma receptor by cell based transient transfection assay
Measurement: EC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 479.58, ALogP 4.57, HBA 6, HBD 2, PSA 102.68, QED 0.49
Compound (SMILES): COc1cc(CNC(=O)c2cc(-c3ccc(CC(C)C)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O
InChIKey: DSQDXGANBLAVCL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma receptor by cell based transient transfection assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 479.58, ALogP 4.47, HBA 6, HBD 2, PSA 102.68, QED 0.44
Compound (SMILES): C=CCOc1ccc(-c2cc(C(=O)NCc3ccc(OC(C)(C)C(=O)O)c(C)c3)nn2C)cc1
InChIKey: VFDBFQYMWTVKKS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma receptor by cell based transient transfection assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 463.53, ALogP 4.13, HBA 6, HBD 2, PSA 102.68, QED 0.44
Compound (SMILES): Cc1cc(CNC(=O)c2cc(-c3ccc(OCc4ccccc4)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O
InChIKey: DHHNCATZTSKAKM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma receptor by cell based transient transfection assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 513.59, ALogP 5.15, HBA 6, HBD 2, PSA 102.68, QED 0.3
Compound (SMILES): Cl.NC12CC3CC(CC(C3)C1)C2
InChIKey: WOLHOYHSEKDWQH-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 37933 nM (pChEMBL 4.420000076293945)
Descriptors: MW 151.25, ALogP 1.91, HBA 1, HBD 1, PSA 26.02, QED 0.56
Compound (SMILES): O=C1Cc2cc(Nc3ncc(C(F)(F)F)c(NCc4ccccc4)n3)ccc2N1
InChIKey: SVXALMKNVZGHQH-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of GST-tagged pyk2 assessed as inhibition of poly-Glu-Tyr phosphorylation
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 399.38, ALogP 4.35, HBA 5, HBD 3, PSA 78.94, QED 0.59
Compound (SMILES): CN(c1ccccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O
InChIKey: POJZIZBONPAWIV-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of full-length FAK (unknown origin) with N-terminal NanoLuc-fusion expressed in HEK293T cells by NanoBRET assay
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 506.51, ALogP 3.74, HBA 7, HBD 3, PSA 116.32, QED 0.45
Compound (SMILES): NCCOc1ccc(Oc2ccccc2)cc1
InChIKey: FBLANPWAVFBRNS-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of aminopeptidase activity of human recombinant leukotriene A4 hydrolase expressed in Escherichia coli assessed as p-nitroanilide release by spectrophotometry
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 229.28, ALogP 2.82, HBA 3, HBD 1, PSA 44.48, QED 0.86