lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)OCCCCCCCCCCOS(N)(=O)=O
InChIKey: XPDWKENHTJHZSC-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human full length carbonic anhydrase 6 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 1414 nM (pChEMBL 5.849999904632568)
Descriptors: MW 332.44, ALogP 0.55, HBA 6, HBD 2, PSA 138.78, QED 0.47
Compound (SMILES): C[C@](O)(C(=O)Nc1ccc(S(=O)(=O)c2ccccc2)cc1)C(F)(F)F
InChIKey: LJLXQHHFAKVTNP-HNNXBMFYSA-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 373.35, ALogP 2.77, HBA 4, HBD 2, PSA 83.47, QED 0.86
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1cn(C)c2ccccc12)C(=O)N[C@H](Cc1ccccn1)C(=O)O
InChIKey: LIOKMIQQPDDTNO-UPRLRBBYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 604.75, ALogP 3.41, HBA 6, HBD 4, PSA 145.66, QED 0.25
Compound (SMILES): Nc1nc(N)c2c(ccc3[nH]ccc32)n1
InChIKey: AMQWKZUAOLLUPP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 199.22, ALogP 1.28, HBA 4, HBD 3, PSA 93.61, QED 0.51
Compound (SMILES): CN(C)C/C=C(\c1ccc(Br)cc1)c1cccnc1
InChIKey: OYPPVKRFBIWMSX-CXUHLZMHSA-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 317.23, ALogP 3.84, HBA 2, HBD 0, PSA 16.13, QED 0.85
Compound (SMILES): C[C@H](CC[C@@H]1OC1(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: OSENKJZWYQXHBN-XVYZBDJZSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to human LXRalpha
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 400.65, ALogP 6.52, HBA 2, HBD 1, PSA 32.76, QED 0.43
Compound (SMILES): O=Nc1c(-c2c(O)[nH]c3cc(Br)ccc23)[nH]c2ccccc12
InChIKey: SAQUSDSPQYQNBG-UHFFFAOYSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 356.18, ALogP 5.18, HBA 3, HBD 3, PSA 81.24, QED 0.43
Compound (SMILES): O=C(O)CCCCCC[C@@H]1[C@@H](CCC(O)CSc2nccs2)[C@H](O)C[C@@H]1O
InChIKey: FNZKSJLLEXLFRT-MUOSFQKXSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Affinity for Prostaglandin I2 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.59, ALogP 3.16, HBA 7, HBD 4, PSA 110.88, QED 0.29
Compound (SMILES): O=C(O)CCCCCC[C@@H]1[C@@H](CCC(O)CSc2cccc(Cl)c2)[C@H](O)C[C@@H]1O
InChIKey: PBLCPPVPUGIVDL-HOPUUNBDSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Affinity for Prostaglandin I2 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.02, ALogP 4.36, HBA 5, HBD 4, PSA 97.99, QED 0.27
Compound (SMILES): O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)ccc12
InChIKey: SOEDEYVDCDYMMH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 302.24, ALogP 1.99, HBA 7, HBD 5, PSA 131.36, QED 0.43
Compound (SMILES): CCN(Cc1ccncc1)C(=O)Cc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: PVWYVGHJHHUPFS-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of FPP incorporation into biotinylated K-Ras-derived peptide by human farnesyl transferase
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 369.47, ALogP 4.82, HBA 2, HBD 1, PSA 48.99, QED 0.53
Compound (SMILES): CC1(C)C=C2C(=NN(c3ccccc3)C(N)=C2C#N)CO1
InChIKey: XQJQZTOXHGIQCA-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 280.33, ALogP 2.29, HBA 5, HBD 1, PSA 74.64, QED 0.86
Compound (SMILES): NS(=O)(=O)OCCCCCCCCCCOS(N)(=O)=O
InChIKey: XPDWKENHTJHZSC-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human full length cytosolic carbonic anhydrase 7 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 92.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 332.44, ALogP 0.55, HBA 6, HBD 2, PSA 138.78, QED 0.47
Compound (SMILES): C[C@](O)(C(=O)Nc1ccc(S(=O)(=O)c2ccccc2)cc1)C(F)(F)F
InChIKey: LJLXQHHFAKVTNP-HNNXBMFYSA-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 373.35, ALogP 2.77, HBA 4, HBD 2, PSA 83.47, QED 0.86
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1cn(C)c2ccccc12)C(=O)N[C@H](Cc1ccccn1)C(=O)O
InChIKey: LIOKMIQQPDDTNO-UPRLRBBYSA-N
Target: Sialin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA2
Assay: Inhibition of human recombinant-Sialin expressed in HEK293 cells assessed as reduction in [3H]Neu5Ac uptake at 30 to 300 uM incubated for 15 mins by liquid scintillation counting method
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 604.75, ALogP 3.41, HBA 6, HBD 4, PSA 145.66, QED 0.25
Compound (SMILES): Nc1nc(N)c2c(ccc3[nH]ccc32)n1
InChIKey: AMQWKZUAOLLUPP-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 199.22, ALogP 1.28, HBA 4, HBD 3, PSA 93.61, QED 0.51
Compound (SMILES): CN(C)C/C=C(\c1ccc(Br)cc1)c1cccnc1
InChIKey: OYPPVKRFBIWMSX-CXUHLZMHSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 317.23, ALogP 3.84, HBA 2, HBD 0, PSA 16.13, QED 0.85
Compound (SMILES): C[C@H](CC[C@@H]1OC1(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: OSENKJZWYQXHBN-XVYZBDJZSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding to human LXRbeta
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 400.65, ALogP 6.52, HBA 2, HBD 1, PSA 32.76, QED 0.43
Compound (SMILES): O=Nc1c(-c2c(O)[nH]c3cc(Br)ccc23)[nH]c2ccccc12
InChIKey: SAQUSDSPQYQNBG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 356.18, ALogP 5.18, HBA 3, HBD 3, PSA 81.24, QED 0.43
Compound (SMILES): O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)ccc12
InChIKey: SOEDEYVDCDYMMH-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 using 20 uM 1, N6-etheno NAD+ as substrate by continuous fluorimetric method
Measurement: IC50 = 37900 nM (pChEMBL 4.420000076293945)
Descriptors: MW 302.24, ALogP 1.99, HBA 7, HBD 5, PSA 131.36, QED 0.43
Compound (SMILES): CC1(C)C=C2C(=NN(c3ccccc3)C(N)=C2C#N)CO1
InChIKey: XQJQZTOXHGIQCA-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BPW0
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of PP1: fluorescence-based biochemical high throughput dose response assay to identify inhibitors of Protein Phosphatase 5 (PP5). (Class of assay: confirmatory) [Related pubchem assays: 2034 (Summary (PP5 inhibitors)), 1987 (PP5 inhibitors in singlate), 2235 (PP1 inhibitors in singlate)]
Measurement: IC50 > 827.75 nM (pChEMBL 6.081999778747559)
Descriptors: MW 280.33, ALogP 2.29, HBA 5, HBD 1, PSA 74.64, QED 0.86
Compound (SMILES): NS(=O)(=O)OCCCCCCCCCCOS(N)(=O)=O
InChIKey: XPDWKENHTJHZSC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human membrane-bound carbonic anhydrase 12 catalytic domain after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 332.44, ALogP 0.55, HBA 6, HBD 2, PSA 138.78, QED 0.47
Compound (SMILES): C[C@](O)(C(=O)Nc1ccc(S(=O)(=O)c2ccccc2)cc1)C(F)(F)F
InChIKey: LJLXQHHFAKVTNP-HNNXBMFYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 373.35, ALogP 2.77, HBA 4, HBD 2, PSA 83.47, QED 0.86
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1cn(C)c2ccccc12)C(=O)N[C@H](Cc1ccccn1)C(=O)O
InChIKey: LIOKMIQQPDDTNO-UPRLRBBYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]endhothelin-1 from human ETA receptor stably expressed in CHO cells Membrane assessed as inhibition constant at 25 degC incubated for 4 hrs by saturation binding assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 604.75, ALogP 3.41, HBA 6, HBD 4, PSA 145.66, QED 0.25
Compound (SMILES): Nc1nc(N)c2c(ccc3[nH]ccc32)n1
InChIKey: AMQWKZUAOLLUPP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 5506 nM (pChEMBL 5.260000228881836)
Descriptors: MW 199.22, ALogP 1.28, HBA 4, HBD 3, PSA 93.61, QED 0.51
Compound (SMILES): CN(C)C/C=C(\c1ccc(Br)cc1)c1cccnc1
InChIKey: OYPPVKRFBIWMSX-CXUHLZMHSA-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 317.23, ALogP 3.84, HBA 2, HBD 0, PSA 16.13, QED 0.85
Compound (SMILES): C[C@H](CC[C@@H]1OC1(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: OSENKJZWYQXHBN-XVYZBDJZSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human LXRalpha coexpressed in African green monkey CV1 cells by Gal4 responsive reporter gene assay
Measurement: EC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 400.65, ALogP 6.52, HBA 2, HBD 1, PSA 32.76, QED 0.43
Compound (SMILES): O=Nc1c(-c2c(O)[nH]c3cc(Br)ccc23)[nH]c2ccccc12
InChIKey: SAQUSDSPQYQNBG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 356.18, ALogP 5.18, HBA 3, HBD 3, PSA 81.24, QED 0.43
Compound (SMILES): CC1(C)C=C2C(=NN(c3ccccc3)C(N)=C2C#N)CO1
InChIKey: XQJQZTOXHGIQCA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 280.33, ALogP 2.29, HBA 5, HBD 1, PSA 74.64, QED 0.86
Compound (SMILES): NS(=O)(=O)OCCCCCCCCCCOS(N)(=O)=O
InChIKey: XPDWKENHTJHZSC-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D6N1
Assay: Inhibition of mouse full length cytosolic carbonic anhydrase 13 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 332.44, ALogP 0.55, HBA 6, HBD 2, PSA 138.78, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1cn(C)c2ccccc12)C(=O)N[C@H](Cc1ccccn1)C(=O)O
InChIKey: LIOKMIQQPDDTNO-UPRLRBBYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity to ETA receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 604.75, ALogP 3.41, HBA 6, HBD 4, PSA 145.66, QED 0.25
Compound (SMILES): Nc1nc(N)c2c(ccc3[nH]ccc32)n1
InChIKey: AMQWKZUAOLLUPP-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  38560 nM (pChEMBL 4.414000034332275)
Descriptors: MW 199.22, ALogP 1.28, HBA 4, HBD 3, PSA 93.61, QED 0.51
Compound (SMILES): CN(C)C/C=C(\c1ccc(Br)cc1)c1cccnc1
InChIKey: OYPPVKRFBIWMSX-CXUHLZMHSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 317.23, ALogP 3.84, HBA 2, HBD 0, PSA 16.13, QED 0.85
Compound (SMILES): C[C@H](CC[C@@H]1OC1(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: OSENKJZWYQXHBN-XVYZBDJZSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta coexpressed in African green monkey CV1 cells by Gal4 responsive reporter gene assay
Measurement: EC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 400.65, ALogP 6.52, HBA 2, HBD 1, PSA 32.76, QED 0.43
Compound (SMILES): O=Nc1c(-c2c(O)[nH]c3cc(Br)ccc23)[nH]c2ccccc12
InChIKey: SAQUSDSPQYQNBG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 356.18, ALogP 5.18, HBA 3, HBD 3, PSA 81.24, QED 0.43
Compound (SMILES): CCN(Cc1ccncc1)C(=O)Cc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: PVWYVGHJHHUPFS-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of FPP incorporation into biotinylated K-Ras-derived peptide by human farnesyl transferase with 5 nM ATP
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 369.47, ALogP 4.82, HBA 2, HBD 1, PSA 48.99, QED 0.53
Compound (SMILES): CC1(C)C=C2C(=NN(c3ccccc3)C(N)=C2C#N)CO1
InChIKey: XQJQZTOXHGIQCA-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  69.3 nM (pChEMBL 7.158999919891357)
Descriptors: MW 280.33, ALogP 2.29, HBA 5, HBD 1, PSA 74.64, QED 0.86
Compound (SMILES): NS(=O)(=O)OCCCCCCCCCCOS(N)(=O)=O
InChIKey: XPDWKENHTJHZSC-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human full length membrane-bound carbonic anhydrase 14 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 852 nM (pChEMBL 6.070000171661377)
Descriptors: MW 332.44, ALogP 0.55, HBA 6, HBD 2, PSA 138.78, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1cn(C)c2ccccc12)C(=O)N[C@H](Cc1ccccn1)C(=O)O
InChIKey: LIOKMIQQPDDTNO-UPRLRBBYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity to ETB receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 604.75, ALogP 3.41, HBA 6, HBD 4, PSA 145.66, QED 0.25
Compound (SMILES): Nc1nc(N)c2c(ccc3[nH]ccc32)n1
InChIKey: AMQWKZUAOLLUPP-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 11970 nM (pChEMBL 4.920000076293945)
Descriptors: MW 199.22, ALogP 1.28, HBA 4, HBD 3, PSA 93.61, QED 0.51
Compound (SMILES): CN(C)C/C=C(\c1ccc(Br)cc1)c1cccnc1
InChIKey: OYPPVKRFBIWMSX-CXUHLZMHSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 317.23, ALogP 3.84, HBA 2, HBD 0, PSA 16.13, QED 0.85
Compound (SMILES): O=Nc1c(-c2c(O)[nH]c3cc(Br)ccc23)[nH]c2ccccc12
InChIKey: SAQUSDSPQYQNBG-UHFFFAOYSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 356.18, ALogP 5.18, HBA 3, HBD 3, PSA 81.24, QED 0.43
Compound (SMILES): CCN(Cc1ccncc1)C(=O)Cc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: PVWYVGHJHHUPFS-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of FPP incorporation into biotinylated K-Ras-derived peptide by human farnesyl transferase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 369.47, ALogP 4.82, HBA 2, HBD 1, PSA 48.99, QED 0.53
Compound (SMILES): CC1(C)C=C2C(=NN(c3ccccc3)C(N)=C2C#N)CO1
InChIKey: XQJQZTOXHGIQCA-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response assay to identify inhibitors of human tyrosyl-DNA phosphodiesterase 2 (TDP2).   (Class of assay: confirmatory) 
Measurement: IC50 = 1273 nM (pChEMBL 5.889999866485596)
Descriptors: MW 280.33, ALogP 2.29, HBA 5, HBD 1, PSA 74.64, QED 0.86
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1cn(C)c2ccccc12)C(=O)N[C@H](Cc1ccccn1)C(=O)O
InChIKey: LIOKMIQQPDDTNO-UPRLRBBYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against ETA receptor from dog spleen membranes using [125I]ET1 as radioligand.
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 604.75, ALogP 3.41, HBA 6, HBD 4, PSA 145.66, QED 0.25
Compound (SMILES): Nc1nc(N)c2c(ccc3[nH]ccc32)n1
InChIKey: AMQWKZUAOLLUPP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 199.22, ALogP 1.28, HBA 4, HBD 3, PSA 93.61, QED 0.51
Compound (SMILES): CN(C)C/C=C(\c1ccc(Br)cc1)c1cccnc1
InChIKey: OYPPVKRFBIWMSX-CXUHLZMHSA-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 317.23, ALogP 3.84, HBA 2, HBD 0, PSA 16.13, QED 0.85
Compound (SMILES): O=Nc1c(-c2c(O)[nH]c3cc(Br)ccc23)[nH]c2ccccc12
InChIKey: SAQUSDSPQYQNBG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 356.18, ALogP 5.18, HBA 3, HBD 3, PSA 81.24, QED 0.43
Compound (SMILES): CC1(C)C=C2C(=NN(c3ccccc3)C(N)=C2C#N)CO1
InChIKey: XQJQZTOXHGIQCA-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 280.33, ALogP 2.29, HBA 5, HBD 1, PSA 74.64, QED 0.86
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1cn(C)c2ccccc12)C(=O)N[C@H](Cc1ccccn1)C(=O)O
InChIKey: LIOKMIQQPDDTNO-UPRLRBBYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 604.75, ALogP 3.41, HBA 6, HBD 4, PSA 145.66, QED 0.25
Compound (SMILES): CN(C)C/C=C(\c1ccc(Br)cc1)c1cccnc1
InChIKey: OYPPVKRFBIWMSX-CXUHLZMHSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro inhibition of accumulation of (-)-[3H]Norepinephrine (NA) in mouse brain slices
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 317.23, ALogP 3.84, HBA 2, HBD 0, PSA 16.13, QED 0.85
Compound (SMILES): O=Nc1c(-c2c(O)[nH]c3cc(Br)ccc23)[nH]c2ccccc12
InChIKey: SAQUSDSPQYQNBG-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 356.18, ALogP 5.18, HBA 3, HBD 3, PSA 81.24, QED 0.43
Compound (SMILES): CC1(C)C=C2C(=NN(c3ccccc3)C(N)=C2C#N)CO1
InChIKey: XQJQZTOXHGIQCA-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 in a Caspase-3 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50  1090 nM (pChEMBL 5.9629998207092285)
Descriptors: MW 280.33, ALogP 2.29, HBA 5, HBD 1, PSA 74.64, QED 0.86
Compound (SMILES): CN(C)C/C=C(\c1ccc(Br)cc1)c1cccnc1
InChIKey: OYPPVKRFBIWMSX-CXUHLZMHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibition of accumulation of [14C]5-HT (5-HT) in mouse brain slices
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 317.23, ALogP 3.84, HBA 2, HBD 0, PSA 16.13, QED 0.85
Compound (SMILES): O=Nc1c(-c2c(O)[nH]c3cc(Br)ccc23)[nH]c2ccccc12
InChIKey: SAQUSDSPQYQNBG-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 = 16944.1 nM (pChEMBL 4.769999980926514)
Descriptors: MW 356.18, ALogP 5.18, HBA 3, HBD 3, PSA 81.24, QED 0.43
Compound (SMILES): CC1(C)C=C2C(=NN(c3ccccc3)C(N)=C2C#N)CO1
InChIKey: XQJQZTOXHGIQCA-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 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 280.33, ALogP 2.29, HBA 5, HBD 1, PSA 74.64, QED 0.86
Compound (SMILES): CN(C)C/C=C(\c1ccc(Br)cc1)c1cccnc1
InChIKey: OYPPVKRFBIWMSX-CXUHLZMHSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 317.23, ALogP 3.84, HBA 2, HBD 0, PSA 16.13, QED 0.85
Compound (SMILES): O=Nc1c(-c2c(O)[nH]c3cc(Br)ccc23)[nH]c2ccccc12
InChIKey: SAQUSDSPQYQNBG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 356.18, ALogP 5.18, HBA 3, HBD 3, PSA 81.24, QED 0.43
Compound (SMILES): CC1(C)C=C2C(=NN(c3ccccc3)C(N)=C2C#N)CO1
InChIKey: XQJQZTOXHGIQCA-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  17.3 nM (pChEMBL 7.76200008392334)
Descriptors: MW 280.33, ALogP 2.29, HBA 5, HBD 1, PSA 74.64, QED 0.86
Compound (SMILES): CN(C)C/C=C(\c1ccc(Br)cc1)c1cccnc1
InChIKey: OYPPVKRFBIWMSX-CXUHLZMHSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 317.23, ALogP 3.84, HBA 2, HBD 0, PSA 16.13, QED 0.85
Compound (SMILES): O=Nc1c(-c2c(O)[nH]c3cc(Br)ccc23)[nH]c2ccccc12
InChIKey: SAQUSDSPQYQNBG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: High Content Imaging Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF (Tsc2-/-, p53-/-) Cells. (Class of assay: confirmatory) 
Measurement: Potency = 26121.6 nM (pChEMBL 4.579999923706055)
Descriptors: MW 356.18, ALogP 5.18, HBA 3, HBD 3, PSA 81.24, QED 0.43
Compound (SMILES): CC1(C)C=C2C(=NN(c3ccccc3)C(N)=C2C#N)CO1
InChIKey: XQJQZTOXHGIQCA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive reversible inhibition of human PTP1B
Measurement: IC50 = 5701.64 nM (pChEMBL 5.239999771118164)
Descriptors: MW 280.33, ALogP 2.29, HBA 5, HBD 1, PSA 74.64, QED 0.86
Compound (SMILES): CN(C)C/C=C(\c1ccc(Br)cc1)c1cccnc1
InChIKey: OYPPVKRFBIWMSX-CXUHLZMHSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 317.23, ALogP 3.84, HBA 2, HBD 0, PSA 16.13, QED 0.85
Compound (SMILES): O=Nc1c(-c2c(O)[nH]c3cc(Br)ccc23)[nH]c2ccccc12
InChIKey: SAQUSDSPQYQNBG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 356.18, ALogP 5.18, HBA 3, HBD 3, PSA 81.24, QED 0.43
Compound (SMILES): CC1(C)C=C2C(=NN(c3ccccc3)C(N)=C2C#N)CO1
InChIKey: XQJQZTOXHGIQCA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive reversible inhibition of human PTP1B
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 280.33, ALogP 2.29, HBA 5, HBD 1, PSA 74.64, QED 0.86
Compound (SMILES): CN(C)C/C=C(\c1ccc(Br)cc1)c1cccnc1
InChIKey: OYPPVKRFBIWMSX-CXUHLZMHSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 317.23, ALogP 3.84, HBA 2, HBD 0, PSA 16.13, QED 0.85
Compound (SMILES): O=Nc1c(-c2c(O)[nH]c3cc(Br)ccc23)[nH]c2ccccc12
InChIKey: SAQUSDSPQYQNBG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 356.18, ALogP 5.18, HBA 3, HBD 3, PSA 81.24, QED 0.43
Compound (SMILES): CC1(C)C=C2C(=NN(c3ccccc3)C(N)=C2C#N)CO1
InChIKey: XQJQZTOXHGIQCA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 5670 nM (pChEMBL 5.25)
Descriptors: MW 280.33, ALogP 2.29, HBA 5, HBD 1, PSA 74.64, QED 0.86
Compound (SMILES): CN(C)C/C=C(\c1ccc(Br)cc1)c1cccnc1
InChIKey: OYPPVKRFBIWMSX-CXUHLZMHSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 317.23, ALogP 3.84, HBA 2, HBD 0, PSA 16.13, QED 0.85
Compound (SMILES): O=Nc1c(-c2c(O)[nH]c3cc(Br)ccc23)[nH]c2ccccc12
InChIKey: SAQUSDSPQYQNBG-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 356.18, ALogP 5.18, HBA 3, HBD 3, PSA 81.24, QED 0.43
Compound (SMILES): CN(C)C/C=C(\c1ccc(Br)cc1)c1cccnc1
InChIKey: OYPPVKRFBIWMSX-CXUHLZMHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 317.23, ALogP 3.84, HBA 2, HBD 0, PSA 16.13, QED 0.85
Compound (SMILES): O=Nc1c(-c2c(O)[nH]c3cc(Br)ccc23)[nH]c2ccccc12
InChIKey: SAQUSDSPQYQNBG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 356.18, ALogP 5.18, HBA 3, HBD 3, PSA 81.24, QED 0.43
Compound (SMILES): CN(C)C/C=C(\c1ccc(Br)cc1)c1cccnc1
InChIKey: OYPPVKRFBIWMSX-CXUHLZMHSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 317.23, ALogP 3.84, HBA 2, HBD 0, PSA 16.13, QED 0.85
Compound (SMILES): O=Nc1c(-c2c(O)[nH]c3cc(Br)ccc23)[nH]c2ccccc12
InChIKey: SAQUSDSPQYQNBG-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 356.18, ALogP 5.18, HBA 3, HBD 3, PSA 81.24, QED 0.43
Compound (SMILES): CN(C)C/C=C(\c1ccc(Br)cc1)c1cccnc1
InChIKey: OYPPVKRFBIWMSX-CXUHLZMHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 317.23, ALogP 3.84, HBA 2, HBD 0, PSA 16.13, QED 0.85
Compound (SMILES): O=Nc1c(-c2c(O)[nH]c3cc(Br)ccc23)[nH]c2ccccc12
InChIKey: SAQUSDSPQYQNBG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 356.18, ALogP 5.18, HBA 3, HBD 3, PSA 81.24, QED 0.43
Compound (SMILES): CN(C)C/C=C(\c1ccc(Br)cc1)c1cccnc1
InChIKey: OYPPVKRFBIWMSX-CXUHLZMHSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 317.23, ALogP 3.84, HBA 2, HBD 0, PSA 16.13, QED 0.85
Compound (SMILES): O=Nc1c(-c2c(O)[nH]c3cc(Br)ccc23)[nH]c2ccccc12
InChIKey: SAQUSDSPQYQNBG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometry Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF cells. (Class of assay: confirmatory) 
Measurement: Potency = 5211.9 nM (pChEMBL 5.28000020980835)
Descriptors: MW 356.18, ALogP 5.18, HBA 3, HBD 3, PSA 81.24, QED 0.43
Compound (SMILES): CN(C)C/C=C(\c1ccc(Br)cc1)c1cccnc1
InChIKey: OYPPVKRFBIWMSX-CXUHLZMHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 317.23, ALogP 3.84, HBA 2, HBD 0, PSA 16.13, QED 0.85
Compound (SMILES): O=Nc1c(-c2c(O)[nH]c3cc(Br)ccc23)[nH]c2ccccc12
InChIKey: SAQUSDSPQYQNBG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 356.18, ALogP 5.18, HBA 3, HBD 3, PSA 81.24, QED 0.43
Compound (SMILES): CN(C)C/C=C(\c1ccc(Br)cc1)c1cccnc1
InChIKey: OYPPVKRFBIWMSX-CXUHLZMHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 317.23, ALogP 3.84, HBA 2, HBD 0, PSA 16.13, QED 0.85
Compound (SMILES): O=Nc1c(-c2c(O)[nH]c3cc(Br)ccc23)[nH]c2ccccc12
InChIKey: SAQUSDSPQYQNBG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 356.18, ALogP 5.18, HBA 3, HBD 3, PSA 81.24, QED 0.43
Compound (SMILES): CN(C)C/C=C(\c1ccc(Br)cc1)c1cccnc1
InChIKey: OYPPVKRFBIWMSX-CXUHLZMHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 317.23, ALogP 3.84, HBA 2, HBD 0, PSA 16.13, QED 0.85
Compound (SMILES): O=Nc1c(-c2c(O)[nH]c3cc(Br)ccc23)[nH]c2ccccc12
InChIKey: SAQUSDSPQYQNBG-UHFFFAOYSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 918 ]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 356.18, ALogP 5.18, HBA 3, HBD 3, PSA 81.24, QED 0.43
Compound (SMILES): CN(C)C/C=C(\c1ccc(Br)cc1)c1cccnc1
InChIKey: OYPPVKRFBIWMSX-CXUHLZMHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 317.23, ALogP 3.84, HBA 2, HBD 0, PSA 16.13, QED 0.85
Compound (SMILES): O=Nc1c(-c2c(O)[nH]c3cc(Br)ccc23)[nH]c2ccccc12
InChIKey: SAQUSDSPQYQNBG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 356.18, ALogP 5.18, HBA 3, HBD 3, PSA 81.24, QED 0.43
Compound (SMILES): CN(C)C/C=C(\c1ccc(Br)cc1)c1cccnc1
InChIKey: OYPPVKRFBIWMSX-CXUHLZMHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 317.23, ALogP 3.84, HBA 2, HBD 0, PSA 16.13, QED 0.85
Compound (SMILES): O=Nc1c(-c2c(O)[nH]c3cc(Br)ccc23)[nH]c2ccccc12
InChIKey: SAQUSDSPQYQNBG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 356.18, ALogP 5.18, HBA 3, HBD 3, PSA 81.24, QED 0.43
Compound (SMILES): O=Nc1c(-c2c(O)[nH]c3cc(Br)ccc23)[nH]c2ccccc12
InChIKey: SAQUSDSPQYQNBG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 356.18, ALogP 5.18, HBA 3, HBD 3, PSA 81.24, QED 0.43
Compound (SMILES): O=Nc1c(-c2c(O)[nH]c3cc(Br)ccc23)[nH]c2ccccc12
InChIKey: SAQUSDSPQYQNBG-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 2952 nM (pChEMBL 5.53000020980835)
Descriptors: MW 356.18, ALogP 5.18, HBA 3, HBD 3, PSA 81.24, QED 0.43
Compound (SMILES): O=Nc1c(-c2c(O)[nH]c3cc(Br)ccc23)[nH]c2ccccc12
InChIKey: SAQUSDSPQYQNBG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.18, ALogP 5.18, HBA 3, HBD 3, PSA 81.24, QED 0.43
Compound (SMILES): O=Nc1c(-c2c(O)[nH]c3cc(Br)ccc23)[nH]c2ccccc12
InChIKey: SAQUSDSPQYQNBG-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 356.18, ALogP 5.18, HBA 3, HBD 3, PSA 81.24, QED 0.43
Compound (SMILES): O=Nc1c(-c2c(O)[nH]c3cc(Br)ccc23)[nH]c2ccccc12
InChIKey: SAQUSDSPQYQNBG-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 356.18, ALogP 5.18, HBA 3, HBD 3, PSA 81.24, QED 0.43
Compound (SMILES): O=Nc1c(-c2c(O)[nH]c3cc(Br)ccc23)[nH]c2ccccc12
InChIKey: SAQUSDSPQYQNBG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 356.18, ALogP 5.18, HBA 3, HBD 3, PSA 81.24, QED 0.43
Compound (SMILES): O=Nc1c(-c2c(O)[nH]c3cc(Br)ccc23)[nH]c2ccccc12
InChIKey: SAQUSDSPQYQNBG-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 356.18, ALogP 5.18, HBA 3, HBD 3, PSA 81.24, QED 0.43
Compound (SMILES): O=Nc1c(-c2c(O)[nH]c3cc(Br)ccc23)[nH]c2ccccc12
InChIKey: SAQUSDSPQYQNBG-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 356.18, ALogP 5.18, HBA 3, HBD 3, PSA 81.24, QED 0.43
Compound (SMILES): O=Nc1c(-c2c(O)[nH]c3cc(Br)ccc23)[nH]c2ccccc12
InChIKey: SAQUSDSPQYQNBG-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2909.3 nM (pChEMBL 5.539999961853027)
Descriptors: MW 356.18, ALogP 5.18, HBA 3, HBD 3, PSA 81.24, QED 0.43
Compound (SMILES): O=Nc1c(-c2c(O)[nH]c3cc(Br)ccc23)[nH]c2ccccc12
InChIKey: SAQUSDSPQYQNBG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 356.18, ALogP 5.18, HBA 3, HBD 3, PSA 81.24, QED 0.43
Compound (SMILES): O=Nc1c(-c2c(O)[nH]c3cc(Br)ccc23)[nH]c2ccccc12
InChIKey: SAQUSDSPQYQNBG-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 44945 nM (pChEMBL 4.349999904632568)
Descriptors: MW 356.18, ALogP 5.18, HBA 3, HBD 3, PSA 81.24, QED 0.43