lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)Cn1ncc2c(C)n(Cc3ccccc3)c(C)c2c1=O
InChIKey: MMYMSEHKGUKDHG-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 325.37, ALogP 2.04, HBA 6, HBD 0, PSA 66.12, QED 0.69
Compound (SMILES): COc1ccc(-c2nnc(SC(C)C(=O)Nc3cccc(Cl)c3)o2)cc1
InChIKey: PAUJEZSIWRBTCE-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 11719.75 nM (pChEMBL 4.929999828338623)
Descriptors: MW 389.86, ALogP 4.52, HBA 6, HBD 1, PSA 77.25, QED 0.62
Compound (SMILES): Cc1ccc(-c2nnc(N3CCOCC3)c3ccccc23)cc1S(=O)(=O)NCC1CCCO1
InChIKey: OWZBFZYXKUYKHU-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 468.58, ALogP 2.9, HBA 7, HBD 1, PSA 93.65, QED 0.59
Compound (SMILES): Cc1nc(SCC(=O)CC(=O)OC(C)C)c(C#N)c(C)c1C
InChIKey: QHLQHSHKENPABH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.41, ALogP 2.88, HBA 6, HBD 0, PSA 80.05, QED 0.46
Compound (SMILES): O=C(CSC1=Nc2ccccc2C2=NC(CC(=O)NC3CCCCC3)C(=O)N12)NCc1ccco1
InChIKey: PJDFICYTYKCMAB-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 493.59, ALogP 3.13, HBA 7, HBD 2, PSA 116.37, QED 0.61
Compound (SMILES): O=S(=O)(NC1CCCCC1)c1ccc(-c2csnn2)s1
InChIKey: JIILDQFDAWMOHY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 329.47, ALogP 2.88, HBA 6, HBD 1, PSA 71.95, QED 0.94
Compound (SMILES): Cc1nc(NC(=O)c2cccc(Cl)c2)sc1-c1csc(Nc2cccc(Cl)c2)n1
InChIKey: SDTZBLSUTGIXMU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 461.4, ALogP 6.88, HBA 6, HBD 2, PSA 66.91, QED 0.34
Compound (SMILES): Cc1cccc(/C=C(\c2nc3ccccc3[nH]2)S(=O)(=O)c2ccccc2)c1
InChIKey: WGIAMJYITRWTAE-RCCKNPSSSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT1 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 1263, 920, 862, 1303, 1310 ]
Measurement: IC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 374.47, ALogP 4.84, HBA 3, HBD 1, PSA 62.82, QED 0.56
Compound (SMILES): O=C1c2ccccc2C(=O)C1Cc1cccc2ccccc12
InChIKey: HFISYPBYRIFGBQ-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 286.33, ALogP 4.08, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): Cc1c(C(=O)OCC(=O)Nc2cccc(S(N)(=O)=O)c2)oc2c1ccc1ccccc12
InChIKey: DJVFRJPPVBZRPU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 438.46, ALogP 3.34, HBA 6, HBD 2, PSA 128.7, QED 0.46
Compound (SMILES): Cc1nc(S(=O)(=O)N(C)c2ccccc2)c(C#N)c(C)c1Cl
InChIKey: SKIOBYLBCQALHH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 335.82, ALogP 3.05, HBA 4, HBD 0, PSA 74.06, QED 0.86
Compound (SMILES): C=CCn1c(O)c(CN2CCN(Cc3ccccc3)CC2)c(C)c(C#N)c1=O
InChIKey: YGNIBFAPOYPFEM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 378.48, ALogP 2.24, HBA 6, HBD 1, PSA 72.5, QED 0.78
Compound (SMILES): CCOC(=O)c1cnn(-c2ncnc3c2oc2ccccc23)c1N
InChIKey: ZPEIYTGRSAMNLF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 323.31, ALogP 2.32, HBA 8, HBD 1, PSA 109.06, QED 0.58
Compound (SMILES): Cc1sc2ncnc(SCC(=O)NC(=O)c3cccn3C)c2c1C
InChIKey: WPVFKJYCCHKJTF-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay to identify NR2E3 inverse agonists. (Class of assay: confirmatory) [Related pubchem assays: 2379 (Confirmation (NR2E3 agonists in quadruplicate)), 2759 (Dose response counterscreen (PPARg and NCOR2 interaction agonists in triplicate)), 2758 (Dose response (NR2E3 agonists in quadruplicate)), 2325 (Summary (NR2E3 agonists)), 2300 (Primary screen (NR2E3 agonists in singlicate))]
Measurement: IC50 = 3968 nM (pChEMBL 5.400000095367432)
Descriptors: MW 360.46, ALogP 2.7, HBA 7, HBD 1, PSA 76.88, QED 0.57
Compound (SMILES): c1ccc(Cc2nnc3sc(-c4ccccn4)nn23)cc1
InChIKey: UZDPFXPTSKSULQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 293.36, ALogP 2.84, HBA 6, HBD 0, PSA 55.97, QED 0.58
Compound (SMILES): Clc1cccc(Oc2cnc3ccccc3n2)c1
InChIKey: JCQRMWMDVDALIT-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 256.69, ALogP 4.08, HBA 3, HBD 0, PSA 35.01, QED 0.69
Compound (SMILES): CCc1ccc(S(=O)(=O)NCc2csc(-c3ccccc3)n2)s1
InChIKey: NXPJYYSGKGACDZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 364.52, ALogP 3.91, HBA 5, HBD 1, PSA 59.06, QED 0.72
Compound (SMILES): CCC(CC)c1nc(C#N)c(NC(C)c2ccccc2)o1
InChIKey: KMYFLFUWXSRAQB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 283.38, ALogP 4.62, HBA 4, HBD 1, PSA 61.85, QED 0.84
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCc2ccncc2)cc1C
InChIKey: HBZCXLWIWHEFOL-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 290.39, ALogP 2.22, HBA 3, HBD 1, PSA 59.06, QED 0.92
Compound (SMILES): O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\c1ccc2c3c(cccc13)CC2
InChIKey: IWMKIGYWGYFFMA-UYRXBGFRSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 368.39, ALogP 3.6, HBA 3, HBD 1, PSA 66.48, QED 0.56
Compound (SMILES): COc1ccc(-c2cc3nc(C4CCN(C(=O)OC(C)(C)C)CC4)c(C(=O)O)cn3n2)cc1
InChIKey: HOLHRSVQINIRCK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 452.51, ALogP 4.22, HBA 7, HBD 1, PSA 106.26, QED 0.63
Compound (SMILES): CSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(Cl)cc1
InChIKey: VZCMJXMQPOJJKU-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 65200 nM (pChEMBL 4.190000057220459)
Descriptors: MW 336.8, ALogP 1.85, HBA 6, HBD 1, PSA 72.68, QED 0.74
Compound (SMILES): CC(NC(=O)CCc1nnc(-c2ccc(-c3ccccc3)cc2)o1)c1nccs1
InChIKey: VTIIPFFHKWRFKU-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 404.5, ALogP 4.67, HBA 6, HBD 1, PSA 80.91, QED 0.48
Compound (SMILES): COc1cccc(/C=C2\SC(=S)NC2=O)c1OS(=O)(=O)c1ccc(NC(C)=O)cc1
InChIKey: GZEPOWBMLBBVCS-YBEGLDIGSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 464.55, ALogP 2.91, HBA 8, HBD 2, PSA 110.8, QED 0.38
Compound (SMILES): Cc1ccc(-c2noc(CN(C(=O)C(c3ccccc3)c3ccccc3)C(C)C)n2)cc1
InChIKey: JQUOFAHAMJTJLC-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 425.53, ALogP 5.61, HBA 4, HBD 0, PSA 59.23, QED 0.39
Compound (SMILES): CCc1cc2cc(C)c(C)cc2nc1SCC(=O)NNC(=O)c1ccco1
InChIKey: IKVNELPXAYKYLK-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 383.47, ALogP 3.56, HBA 5, HBD 2, PSA 84.23, QED 0.52
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2)C(c2ccco2)C(C#N)=C(SCC(=O)Nc2cccc(C)c2C)N1
InChIKey: RJTGZCXDBPSENF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 498.61, ALogP 5.6, HBA 6, HBD 3, PSA 107.16, QED 0.39
Compound (SMILES): COc1cccc(C2C(C#N)=C(N)Oc3c2c(C)nn3-c2ccccc2)c1OC
InChIKey: NMWKXTVRWVZUGE-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 388.43, ALogP 3.42, HBA 7, HBD 1, PSA 95.32, QED 0.74
Compound (SMILES): Cc1ccc(-n2c3c(cc(C(=O)NC4CCSC4=O)c2=O)C(=O)CCC3)cc1
InChIKey: HRHGDWQWCSCTFG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 396.47, ALogP 2.43, HBA 6, HBD 1, PSA 85.24, QED 0.86
Compound (SMILES): O=C(COc1ccccc1F)NC1CC1
InChIKey: PHKZDXNWINLGAB-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71470 nM (pChEMBL 4.145999908447266)
Descriptors: MW 209.22, ALogP 1.48, HBA 2, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): O=C(COc1ccccc1F)NC1CC1
InChIKey: PHKZDXNWINLGAB-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71470 nM (pChEMBL 4.145999908447266)
Descriptors: MW 209.22, ALogP 1.48, HBA 2, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): Clc1ccc(Cn2cncc2-c2ccccc2)cc1
InChIKey: ILEPDNSLDAJTII-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 268.75, ALogP 4.25, HBA 2, HBD 0, PSA 17.82, QED 0.69
Compound (SMILES): Brc1ccc(Cn2cncc2-c2ccccc2)cc1
InChIKey: LHMVBZUXJAMAAP-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 313.2, ALogP 4.36, HBA 2, HBD 0, PSA 17.82, QED 0.7
Compound (SMILES): COc1ccc(Cn2cncc2-c2ccccc2)cc1
InChIKey: AZQFSYIIRUWICT-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 264.33, ALogP 3.61, HBA 3, HBD 0, PSA 27.05, QED 0.72
Compound (SMILES): COC(=O)OCc1cncn1Cc1ccc(C#N)cc1
InChIKey: MZMUAOKANBWLRV-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 271.28, ALogP 2.09, HBA 6, HBD 0, PSA 77.14, QED 0.8
Compound (SMILES): COC(=O)c1cncn1Cc1ccc(C#N)cc1
InChIKey: MXKKRKBZTNRWJQ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 241.25, ALogP 1.59, HBA 5, HBD 0, PSA 67.91, QED 0.77
Compound (SMILES): N#Cc1ccc(Cn2cncc2Br)cc1
InChIKey: MHDGKGCOBILXLM-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 262.11, ALogP 2.57, HBA 3, HBD 0, PSA 41.61, QED 0.83
Compound (SMILES): N#Cc1ccc(Cn2cncc2C=O)cc1
InChIKey: AMUOEEKBBOOOCV-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 211.22, ALogP 1.62, HBA 4, HBD 0, PSA 58.68, QED 0.72
Compound (SMILES): COc1ccc(NC(=O)OC[C@@H](Oc2cccc3sc(C(=N)N)cc23)c2ccccc2)cc1
InChIKey: IEKKKOCYKOJJBP-OAQYLSRUSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 461.54, ALogP 5.56, HBA 6, HBD 3, PSA 106.66, QED 0.24
Compound (SMILES): CN(C)CCOc1ccc(NC(=O)OCC(Oc2cccc3sc(C(=N)N)cc23)c2ccccc2)cc1
InChIKey: DLXQMELVHFKJOP-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 518.64, ALogP 5.49, HBA 7, HBD 3, PSA 109.9, QED 0.18
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)OCC(Oc3cccc4sc(C(=N)N)cc34)c3ccccc3)cc2)CC1
InChIKey: BNADKFGPICFCAD-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 543.69, ALogP 5.3, HBA 7, HBD 3, PSA 103.91, QED 0.2
Compound (SMILES): N=C(N)c1cc2c(OC(COC(=O)Nc3ccccc3CN)c3ccccc3)cccc2s1
InChIKey: FAKOUAJYWRNFEF-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 460.56, ALogP 5.01, HBA 6, HBD 4, PSA 123.45, QED 0.22
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(OCc3ccc(-c4ccccc4)cc3)cc2)S1
InChIKey: GXKYVWHQZWKKSM-KGENOOAVSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human 15PGDH expressed in Escherichia coli BL-21 by fluorescence spectrophotometry
Measurement: IC50 = 814 nM (pChEMBL 6.090000152587891)
Descriptors: MW 387.46, ALogP 5.26, HBA 4, HBD 1, PSA 55.4, QED 0.61
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(OCCC3CCCCC3)cc2)N1
InChIKey: LPESZYRZJSTPLZ-VBKFSLOCSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human 15PGDH expressed in Escherichia coli BL-21 by fluorescence spectrophotometry
Measurement: IC50 = 865 nM (pChEMBL 6.059999942779541)
Descriptors: MW 314.39, ALogP 3.22, HBA 3, HBD 2, PSA 67.43, QED 0.65
Compound (SMILES): O=C1C/C(=C\c2ccc(OCCC3CCCCC3)cc2)C(=O)N1
InChIKey: OTZSILOHBURNDS-FOWTUZBSSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human 15PGDH expressed in Escherichia coli BL-21 by fluorescence spectrophotometry
Measurement: IC50 = 3789 nM (pChEMBL 5.420000076293945)
Descriptors: MW 313.4, ALogP 3.47, HBA 3, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): O=C1S/C(=C\c2ccc(OCCC3CCCCC3)cc2)C(=O)N1CCO
InChIKey: GVCJNWJYHSNJKC-JXAWBTAJSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human 15PGDH expressed in Escherichia coli BL-21 by fluorescence spectrophotometry
Measurement: IC50 = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 375.49, ALogP 4.06, HBA 5, HBD 1, PSA 66.84, QED 0.73
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)OCc1ccccc1)C(=O)NCc1ccccc1
InChIKey: OTPRWIGEEPJUFE-LTJWNUKOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) by resolved fluorescence assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 928.07, ALogP 5.82, HBA 9, HBD 5, PSA 192.47, QED 0.06
Compound (SMILES): CCO[C@H](C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: GYSJYLOSQXEEFS-GHRGXMHASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) by resolved fluorescence assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 866, ALogP 4.64, HBA 9, HBD 5, PSA 192.47, QED 0.08
Compound (SMILES): COCCO[C@H](C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: RSTFVOGBJGGSOD-NDKACYJFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) by resolved fluorescence assay
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 896.02, ALogP 4.27, HBA 10, HBD 5, PSA 201.7, QED 0.07
Compound (SMILES): C=CCO[C@H](C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: SOTUTZFWJRPOEW-NDKACYJFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) by resolved fluorescence assay
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 878.01, ALogP 4.81, HBA 9, HBD 5, PSA 192.47, QED 0.07
Compound (SMILES): CCCO[C@H](C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: QXBGCPSTIGHKCX-NDKACYJFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) by resolved fluorescence assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 880.02, ALogP 5.03, HBA 9, HBD 5, PSA 192.47, QED 0.07
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)OCC1CC1)C(=O)NCc1ccccc1
InChIKey: BXUWRSJLPOCKMA-HQAVMTJMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) by resolved fluorescence assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 892.03, ALogP 5.03, HBA 9, HBD 5, PSA 192.47, QED 0.07
Compound (SMILES): CO[C@H](CC[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: PEKMQMKPWDVICK-XXIRVBGBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) by resolved fluorescence assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 835.97, ALogP 5.28, HBA 8, HBD 4, PSA 172.24, QED 0.09
Compound (SMILES): CO[C@H](C[C@@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: IEIHXPJWOSDLBU-MOGFDNCJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) by resolved fluorescence assay
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 851.97, ALogP 4.25, HBA 9, HBD 5, PSA 192.47, QED 0.09
Compound (SMILES): CO[C@H](C[C@H](N=[N+]=[N-])[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: CSXLNKCIAYESSS-VWMOWEEZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) by resolved fluorescence assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 876.98, ALogP 5.57, HBA 9, HBD 4, PSA 221, QED 0.05
Compound (SMILES): CO[C@H](C[C@H](N)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: KLQMWGBTHMUNLP-VWMOWEEZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) by resolved fluorescence assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 850.99, ALogP 4.22, HBA 9, HBD 5, PSA 198.26, QED 0.09
Compound (SMILES): CNC[C@@H](O)[C@H](c1ccccc1)N1CCc2ccccc21.Cl
InChIKey: JLWSMMAHZFKYJR-URBRKQAFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 282.39, ALogP 2.37, HBA 3, HBD 2, PSA 35.5, QED 0.88
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(F)c1)N1CCc2ccccc21.Cl
InChIKey: STELSYDZPWCAMN-URBRKQAFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 300.38, ALogP 2.51, HBA 3, HBD 2, PSA 35.5, QED 0.89
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(F)c1)N1c2ccccc2CC1C.Cl
InChIKey: YYHJBTRUWUYGMM-MAOIFBLLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 314.4, ALogP 2.9, HBA 3, HBD 2, PSA 35.5, QED 0.89
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(F)c1)N1CC(C)c2ccccc21.Cl
InChIKey: GNEJBSYNDIMJCO-MAOIFBLLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 314.4, ALogP 3.07, HBA 3, HBD 2, PSA 35.5, QED 0.89
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(F)c1)N1C[C@@H](C)c2ccccc21.Cl
InChIKey: GNEJBSYNDIMJCO-BGUVMLPUSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 314.4, ALogP 3.07, HBA 3, HBD 2, PSA 35.5, QED 0.89
Compound (SMILES): CC(CN(C)C)NC(=O)c1nn(C)c2c1CCc1cnc(NC3CCCC3)nc1-2
InChIKey: QXGLBQINCBIXHY-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.53, ALogP 2.01, HBA 7, HBD 2, PSA 87.97, QED 0.78
Compound (SMILES): CN(C)CCN(C)C(=O)c1nn(C)c2c1CCc1cnc(NC3CCCC3)nc1-2
InChIKey: LMNKIUDDGDSGSQ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.53, ALogP 1.96, HBA 7, HBD 1, PSA 79.18, QED 0.8
Compound (SMILES): CN1CCN(C(=O)c2nn(C)c3c2CCc2cnc(NC4CCCC4)nc2-3)CC1
InChIKey: ATQAEYOXBHLKNV-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.51, ALogP 1.72, HBA 7, HBD 1, PSA 79.18, QED 0.85
Compound (SMILES): CN(O)C(=O)c1nn(C)c2c1CCc1cnc(NC3CCCC3)nc1-2
InChIKey: GMMJFFFHKSLXFV-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 3057 nM (pChEMBL 5.510000228881836)
Descriptors: MW 342.4, ALogP 1.79, HBA 7, HBD 2, PSA 96.17, QED 0.65
Compound (SMILES): Cn1nc(C(=O)N(O)C2CCCCC2)c2c1-c1nc(NC3CCCC3)ncc1CC2
InChIKey: ALXPUKLGPACDFZ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 3839 nM (pChEMBL 5.420000076293945)
Descriptors: MW 410.52, ALogP 3.49, HBA 7, HBD 2, PSA 96.17, QED 0.59
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(O)cc(-c3ccccc3)n2)CC1
InChIKey: WYZHOMCDAAQEKA-FQEVSTJZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 512.56, ALogP 2.5, HBA 7, HBD 3, PSA 149.37, QED 0.41
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(O)cc(-c3ccccc3)n2)CC1
InChIKey: MZHQQCDSQNGZCM-NRFANRHFSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 526.59, ALogP 2.89, HBA 7, HBD 3, PSA 149.37, QED 0.38
Compound (SMILES): CCCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(O)cc(-c3ccccc3)n2)CC1
InChIKey: HSNHMFXWJDPWHN-QFIPXVFZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 540.62, ALogP 3.28, HBA 7, HBD 3, PSA 149.37, QED 0.35
Compound (SMILES): CCCCC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cccc(-c3ccccc3)n2)CC1
InChIKey: PFSBIORJGOPKRO-VWLOTQADSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 536.67, ALogP 3.83, HBA 6, HBD 1, PSA 108.91, QED 0.46
Compound (SMILES): COCC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cccc(-c3ccccc3)n2)CC1
InChIKey: QAWHPUULEYCHIA-QHCPKHFHSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki > 3590 nM (pChEMBL 5.445000171661377)
Descriptors: MW 524.62, ALogP 2.29, HBA 7, HBD 1, PSA 118.14, QED 0.5
Compound (SMILES): CN(C)CC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cccc(-c3ccccc3)n2)CC1
InChIKey: KIWFMQNXXWTXQM-DEOSSOPVSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki > 3590 nM (pChEMBL 5.445000171661377)
Descriptors: MW 537.66, ALogP 2.2, HBA 7, HBD 1, PSA 112.15, QED 0.49
Compound (SMILES): CC(=O)Nc1ccc(OC(=O)CNC(=O)C(C)c2ccc(Nc3ccnc(C(F)(F)F)c3)cc2)cc1
InChIKey: BXQVVQVILWVISG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH-mediated [3H]AEA hydrolysis in rat brain homogenate by liquid scintillation spectroscopy
Measurement: IC50 = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 500.48, ALogP 4.63, HBA 6, HBD 3, PSA 109.42, QED 0.31
Compound (SMILES): CC(=O)Nc1ccc(OC(=O)CCc2ccc(Nc3ccnc(C(F)(F)F)c3)cc2)cc1
InChIKey: OXAZUWVIFMMTCE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH-mediated [3H]AEA hydrolysis in rat brain homogenate by liquid scintillation spectroscopy
Measurement: IC50 = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 443.43, ALogP 5.34, HBA 5, HBD 2, PSA 80.32, QED 0.38
Compound (SMILES): Cc1cccnc1NC(=O)C(C)c1ccc(CC(C)C)cc1
InChIKey: ZBKGVYYUEQPQPO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH-mediated [3H]AEA hydrolysis in rat brain homogenate by liquid scintillation spectroscopy
Measurement: IC50 = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 296.41, ALogP 4.33, HBA 2, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): COc1ccc2c(C(=O)NC3C[C@@H]4CCC[C@@H](C3)N4C)nn(C)c2c1
InChIKey: HKZXJCJPMIJTDL-KBPBESRZSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 342.44, ALogP 2.33, HBA 5, HBD 1, PSA 59.39, QED 0.93
Compound (SMILES): CN1[C@H]2CCC[C@H]1CC(NC(=O)c1nn(C)c3cc(OCc4ccccc4)ccc13)C2
InChIKey: XHOQYFHYEDPLTL-PMACEKPBSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 749 nM (pChEMBL 6.130000114440918)
Descriptors: MW 418.54, ALogP 3.9, HBA 5, HBD 1, PSA 59.39, QED 0.68
Compound (SMILES): CN1[C@H]2CCC[C@H]1CC(NC(=O)c1nn(C)c3c(O)cccc13)C2
InChIKey: AJEBHUMZPBDLQF-STQMWFEESA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 328.42, ALogP 2.02, HBA 5, HBD 2, PSA 70.39, QED 0.88
Compound (SMILES): COc1cccc2c(C(=O)NC3C[C@@H]4CCC[C@@H](C3)N4C)nn(C)c12
InChIKey: UYPUNICVVJSXHT-KBPBESRZSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 71.1 nM (pChEMBL 7.150000095367432)
Descriptors: MW 342.44, ALogP 2.33, HBA 5, HBD 1, PSA 59.39, QED 0.93
Compound (SMILES): CN1[C@H]2CCC[C@H]1CC(NC(=O)c1nn(C)c3c(OCc4ccccc4)cccc13)C2
InChIKey: VZSXQQMZYQDDQE-PMACEKPBSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 418.54, ALogP 3.9, HBA 5, HBD 1, PSA 59.39, QED 0.68
Compound (SMILES): O=C(O)c1ccccc1/C=N/NC(=O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: MSEOIJPJKDACDP-YDZHTSKRSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 385.38, ALogP 3.96, HBA 5, HBD 2, PSA 104.79, QED 0.4
Compound (SMILES): Cc1c(O)cccc1C(=O)N[C@@H](c1cccs1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChIKey: MDNTWQYQXCMZIS-MVSXCLQGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant wildtype HIV1 Protease using Abz-Thr-Ile-Nle-Phe(NO2)-Gln-Arg peptide as substrate
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 527.73, ALogP 4.39, HBA 6, HBD 4, PSA 101.9, QED 0.43
Compound (SMILES): Cc1c(O)cccc1C(=O)N[C@@H](c1cc(-c2ccccc2)cs1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChIKey: IUZKQAXAXQCTOI-OPYHXEAWSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of recombinant wild type HIV1 protease assessed as hydrolysis of fluorogenic substrate
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 603.83, ALogP 6.06, HBA 6, HBD 4, PSA 101.9, QED 0.25
Compound (SMILES): Cc1c(O)cccc1C(=O)N[C@@H](Cc1cccs1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChIKey: OTWIIQSIDGVCGR-WKFYBSLTSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of recombinant wild type HIV1 protease assessed as hydrolysis of fluorogenic substrate
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 541.76, ALogP 4.26, HBA 6, HBD 4, PSA 101.9, QED 0.4
Compound (SMILES): Cc1c(O)cccc1C(=O)N[C@@H](Cc1cc(-c2ccccc2)cs1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChIKey: VJUMZYLREUMKCS-QBBNIFMNSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of recombinant wild type HIV1 protease assessed as hydrolysis of fluorogenic substrate
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 617.86, ALogP 5.93, HBA 6, HBD 4, PSA 101.9, QED 0.24
Compound (SMILES): Cc1c(O)cccc1C(=O)N[C@@H](Cc1cc2ccccc2s1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChIKey: FDKCMKCKCOAXOX-HQGUKNTCSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of recombinant wild type HIV1 protease assessed as hydrolysis of fluorogenic substrate
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 591.82, ALogP 5.41, HBA 6, HBD 4, PSA 101.9, QED 0.28
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)c1cccs1
InChIKey: OOUIBTAUUWLUGP-RBLSKBOASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant wildtype HIV1 Protease using Abz-Thr-Ile-Nle-Phe(NO2)-Gln-Arg peptide as substrate
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 662.86, ALogP 3.28, HBA 8, HBD 5, PSA 166.75, QED 0.21
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)c1cc(-c2ccccc2)cs1
InChIKey: LSTFVBNUFICPCC-NJVHYIPRSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of recombinant wild type HIV1 protease assessed as hydrolysis of fluorogenic substrate
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 738.96, ALogP 4.95, HBA 8, HBD 5, PSA 166.75, QED 0.14
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1cccs1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
InChIKey: GSEHYIXEGMWYII-HMUVCYRPSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of recombinant wild type HIV1 protease assessed as hydrolysis of fluorogenic substrate
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 676.88, ALogP 3.15, HBA 8, HBD 5, PSA 166.75, QED 0.2
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1cc(-c2ccccc2)cs1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
InChIKey: UASPTBCYXXUKNJ-ITSNWGLTSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of recombinant wild type HIV1 protease assessed as hydrolysis of fluorogenic substrate
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 752.98, ALogP 4.82, HBA 8, HBD 5, PSA 166.75, QED 0.13
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1cc2ccccc2s1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
InChIKey: LVZVYZDBEMTWLF-GCLVVOTRSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of recombinant wild type HIV1 protease assessed as hydrolysis of fluorogenic substrate
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 726.94, ALogP 4.31, HBA 8, HBD 5, PSA 166.75, QED 0.15
Compound (SMILES): Cc1cc(C)c(/C=C2\C(=O)Nc3ccc(OC(F)(F)F)cc32)[nH]1
InChIKey: LNBSZRVNUUFWGW-GHXNOFRVSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human recombinant His-tagged RET expressed in Sf9 insect cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 322.29, ALogP 4.02, HBA 2, HBD 2, PSA 54.12, QED 0.82
Compound (SMILES): COc1ccc2c(c1)/C(=C/c1[nH]c(C)cc1C)C(=O)N2
InChIKey: WELBBKNYMNPRMZ-JYRVWZFOSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human recombinant His-tagged RET expressed in Sf9 insect cells
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 268.32, ALogP 3.13, HBA 2, HBD 2, PSA 54.12, QED 0.82
Compound (SMILES): Nc1nc(N)c2c(CSc3cccc(-c4ccccc4)c3)coc2n1
InChIKey: HKQLLSDRBFXVOP-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 348.43, ALogP 4.35, HBA 6, HBD 2, PSA 90.96, QED 0.53
Compound (SMILES): Nc1nc(N)c2c(CSc3ccc(-c4ccccc4)cc3)coc2n1
InChIKey: CAXDJTDPQUDISV-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 348.43, ALogP 4.35, HBA 6, HBD 2, PSA 90.96, QED 0.53
Compound (SMILES): Nc1nc(N)c2c(CSc3ccccc3Oc3ccccc3)coc2n1
InChIKey: HFRGDDSRNLEAMN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR by spectrophotometric assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 364.43, ALogP 4.47, HBA 7, HBD 2, PSA 100.19, QED 0.5
Compound (SMILES): Nc1nc(N)c2c(CSc3cccc(Oc4ccccc4)c3)coc2n1
InChIKey: WYMZGIDITHNVHP-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 364.43, ALogP 4.47, HBA 7, HBD 2, PSA 100.19, QED 0.5
Compound (SMILES): Nc1nc(N)c2c(CSc3ccc(Oc4ccccc4)cc3)coc2n1
InChIKey: VSYMYRGYJJADLD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR by spectrophotometric assay
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 364.43, ALogP 4.47, HBA 7, HBD 2, PSA 100.19, QED 0.5
Compound (SMILES): N#Cc1ccc(Cn2cncc2CO)cc1
InChIKey: ACFSBQWDVYWNRT-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 213.24, ALogP 1.3, HBA 4, HBD 1, PSA 61.84, QED 0.84
Compound (SMILES): N#Cc1ccc(Cn2cncc2-c2ccncc2)cc1
InChIKey: JQIVWNYGSDPIRG-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 260.3, ALogP 2.87, HBA 4, HBD 0, PSA 54.5, QED 0.73
Compound (SMILES): N#Cc1ccc(Cn2cncc2-c2ccccc2F)cc1
InChIKey: HPGUXAXJZVHMRJ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 277.3, ALogP 3.61, HBA 3, HBD 0, PSA 41.61, QED 0.73
Compound (SMILES): Cc1ccccc1-c1cncn1Cc1ccc(C#N)cc1
InChIKey: PMVNVHAWQMXUIC-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 273.34, ALogP 3.78, HBA 3, HBD 0, PSA 41.61, QED 0.73
Compound (SMILES): N#Cc1ccc(Cn2cncc2-c2cccc(F)c2)cc1
InChIKey: XBUPVQPMTRYFDV-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 277.3, ALogP 3.61, HBA 3, HBD 0, PSA 41.61, QED 0.73
Compound (SMILES): Cc1cccc(-c2cncn2Cc2ccc(C#N)cc2)c1
InChIKey: PLRIEAPRLTXNAI-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 273.34, ALogP 3.78, HBA 3, HBD 0, PSA 41.61, QED 0.73
Compound (SMILES): N#Cc1ccc(Cn2cncc2-c2ccc(F)cc2)cc1
InChIKey: KZBKCANQPHILBI-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 277.3, ALogP 3.61, HBA 3, HBD 0, PSA 41.61, QED 0.73
Compound (SMILES): CNCc1ccccc1NC(=O)OCC(Oc1cccc2sc(C(=N)N)cc12)c1ccccc1
InChIKey: ANMPAJKPHPHBMW-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 474.59, ALogP 5.27, HBA 6, HBD 4, PSA 109.46, QED 0.2
Compound (SMILES): CC(C)CNCc1ccccc1NC(=O)OCC(Oc1cccc2sc(C(=N)N)cc12)c1ccccc1
InChIKey: QGLTXLFHFVMPJH-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 516.67, ALogP 6.3, HBA 6, HBD 4, PSA 109.46, QED 0.14