lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)c(NC(=S)NC(=O)c2ccccc2)c(C)c1
InChIKey: YHXYWEFRWVSTRI-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as ammonia production after 30 mins by indophenol method
Measurement: IC50 = 8110 nM (pChEMBL 5.090000152587891)
Descriptors: MW 298.41, ALogP 3.74, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): O=C(NC(=S)Nc1cccc(F)c1)c1ccccc1
InChIKey: GUNHMPKARKINRJ-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as ammonia production after 30 mins by indophenol method
Measurement: IC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 274.32, ALogP 2.95, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): O=C(NC(=S)Nc1ncccn1)c1ccccc1
InChIKey: UKAFILNIAQIJLH-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as ammonia production after 30 mins by indophenol method
Measurement: IC50 = 8210 nM (pChEMBL 5.090000152587891)
Descriptors: MW 258.31, ALogP 1.6, HBA 4, HBD 2, PSA 66.91, QED 0.8
Compound (SMILES): O=C(NC(=S)NCc1ccccc1Cl)c1ccccc1
InChIKey: OICGSNJNDYLOSO-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as ammonia production after 30 mins by indophenol method
Measurement: IC50 = 35280 nM (pChEMBL 4.449999809265137)
Descriptors: MW 304.8, ALogP 3.14, HBA 2, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): O=C(NC(=S)Nc1ccccc1Cl)c1ccccc1
InChIKey: XMAAUITXMKFGNA-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as ammonia production after 30 mins by indophenol method
Measurement: IC50 = 41200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 290.78, ALogP 3.47, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): O=C(NC(=S)Nc1cccc(Cl)c1)c1ccccc1
InChIKey: JDYWSTPUOHTVLB-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as ammonia production after 30 mins by indophenol method
Measurement: IC50 = 27320 nM (pChEMBL 4.559999942779541)
Descriptors: MW 290.78, ALogP 3.47, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): O=C(NC(=S)Nc1cccc(Cl)c1Cl)c1ccccc1
InChIKey: RKTZKVKYRBHOFG-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as ammonia production after 30 mins by indophenol method
Measurement: IC50 = 32200 nM (pChEMBL 4.489999771118164)
Descriptors: MW 325.22, ALogP 4.12, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): O=C(NC(=S)Nc1ccc(Cl)cc1Cl)c1ccccc1
InChIKey: FYWRYPAXASOPOP-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as ammonia production after 30 mins by indophenol method
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 325.22, ALogP 4.12, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): O=C(NC(=S)Nc1c(Cl)cccc1Cl)c1ccccc1
InChIKey: VNMIXZLSPNJOGL-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as ammonia production after 30 mins by indophenol method
Measurement: IC50 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 325.22, ALogP 4.12, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): O=C(NC(=S)Nc1ccc(Cl)c(Cl)c1)c1ccccc1
InChIKey: OUYWANSYAWDBTC-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as ammonia production after 30 mins by indophenol method
Measurement: IC50 = 5510 nM (pChEMBL 5.260000228881836)
Descriptors: MW 325.22, ALogP 4.12, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): O=C(NC(=S)Nc1cc(Cl)cc(Cl)c1)c1ccccc1
InChIKey: OVJLLNJDEXZVSC-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as ammonia production after 30 mins by indophenol method
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 325.22, ALogP 4.12, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): O=C(NC(=S)Nc1c(Cl)c(Cl)cc(Cl)c1Cl)c1ccccc1
InChIKey: JFGOTRURINYVOS-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as ammonia production after 30 mins by indophenol method
Measurement: IC50 = 74910 nM (pChEMBL 4.119999885559082)
Descriptors: MW 394.11, ALogP 5.43, HBA 2, HBD 2, PSA 41.13, QED 0.53
Compound (SMILES): O=C(NC(=S)Nc1cccc(C(F)(F)F)c1)c1ccccc1
InChIKey: FHPQVWUHWIPMIS-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as ammonia production after 30 mins by indophenol method
Measurement: IC50 = 39600 nM (pChEMBL 4.400000095367432)
Descriptors: MW 324.33, ALogP 3.83, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): Cc1cccc(NC(=S)NC(=O)c2ccccc2)c1C
InChIKey: GMQCSFVUKKNJEV-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as ammonia production after 30 mins by indophenol method
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 284.38, ALogP 3.43, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): Cc1ccc(NC(=S)NC(=O)c2ccccc2)cc1
InChIKey: KZULWIHHNWYETK-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as ammonia production after 30 mins by indophenol method
Measurement: IC50 = 6230 nM (pChEMBL 5.210000038146973)
Descriptors: MW 270.36, ALogP 3.12, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): COc1cccc(NC(=S)NC(=O)c2ccccc2)c1
InChIKey: IGLCIYHMAOZULA-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as ammonia production after 30 mins by indophenol method
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 286.36, ALogP 2.82, HBA 3, HBD 2, PSA 50.36, QED 0.85
Compound (SMILES): O=C(NC(=S)Nc1ccccc1C(F)(F)F)c1ccccc1
InChIKey: NROZYHTZQPNVSC-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as ammonia production after 30 mins by indophenol method
Measurement: IC50 = 38200 nM (pChEMBL 4.420000076293945)
Descriptors: MW 324.33, ALogP 3.83, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): O=C(NC(=S)Nc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: NCVFSEWBZJRTPZ-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as ammonia production after 30 mins by indophenol method
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 324.33, ALogP 3.83, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): CCCCc1ccc(NC(=S)NC(=O)c2ccccc2)cc1
InChIKey: AGYLZLXOQHNGFJ-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as ammonia production after 30 mins by indophenol method
Measurement: IC50 = 47200 nM (pChEMBL 4.329999923706055)
Descriptors: MW 312.44, ALogP 4.16, HBA 2, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): O=C(/C=C/c1cccn1Cc1cccc(F)c1F)CC(=O)C(=O)O
InChIKey: CVPAUOMIWMWRTR-VOTSOKGWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of recombinant HIV1 integrase using 5'-end-labeled 21-mer double-stranded DNA as substrate after 60 mins by electrochemiluminescent plate-based assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 333.29, ALogP 2.44, HBA 4, HBD 1, PSA 76.37, QED 0.48
Compound (SMILES): O=C(/C=C/c1cccn1Cc1ccc(F)cc1F)CC(=O)C(=O)O
InChIKey: DKFIIFFRTUHRER-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of recombinant HIV1 integrase using 5'-end-labeled 21-mer double-stranded DNA as substrate after 60 mins by electrochemiluminescent plate-based assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 333.29, ALogP 2.44, HBA 4, HBD 1, PSA 76.37, QED 0.48
Compound (SMILES): O=C(/C=C/c1cccn1Cc1cc(F)ccc1F)CC(=O)C(=O)O
InChIKey: JSBYVLSFHLMRGL-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of recombinant HIV1 integrase using 5'-end-labeled 21-mer double-stranded DNA as substrate after 60 mins by electrochemiluminescent plate-based assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 333.29, ALogP 2.44, HBA 4, HBD 1, PSA 76.37, QED 0.48
Compound (SMILES): O=C(/C=C/c1cccn1Cc1c(F)cccc1F)CC(=O)C(=O)O
InChIKey: FNQPIRNAHZGGGE-VOTSOKGWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of recombinant HIV1 integrase using 5'-end-labeled 21-mer double-stranded DNA as substrate after 60 mins by electrochemiluminescent plate-based assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 333.29, ALogP 2.44, HBA 4, HBD 1, PSA 76.37, QED 0.48
Compound (SMILES): O=C(/C=C/c1cccn1Cc1ccc(F)c(F)c1)CC(=O)C(=O)O
InChIKey: HKUAVJFTSBBMRW-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of recombinant HIV1 integrase using 5'-end-labeled 21-mer double-stranded DNA as substrate after 60 mins by electrochemiluminescent plate-based assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 333.29, ALogP 2.44, HBA 4, HBD 1, PSA 76.37, QED 0.48
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1ccc(F)cc1F
InChIKey: AGMOZDCBDGTCPZ-BQYQJAHWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of recombinant HIV1 integrase using 5'-end-labeled 21-mer double-stranded DNA as substrate after 60 mins by electrochemiluminescent plate-based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 361.34, ALogP 2.92, HBA 5, HBD 0, PSA 65.37, QED 0.31
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1cc(F)ccc1F
InChIKey: GMYZVEAKJDPVFZ-VOTSOKGWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of recombinant HIV1 integrase using 5'-end-labeled 21-mer double-stranded DNA as substrate after 60 mins by electrochemiluminescent plate-based assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 361.34, ALogP 2.92, HBA 5, HBD 0, PSA 65.37, QED 0.31
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1c(F)cccc1F
InChIKey: DDTGXOZZTPLBPD-CMDGGOBGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of recombinant HIV1 integrase using 5'-end-labeled 21-mer double-stranded DNA as substrate after 60 mins by electrochemiluminescent plate-based assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 361.34, ALogP 2.92, HBA 5, HBD 0, PSA 65.37, QED 0.31
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1ccc(F)c(F)c1
InChIKey: ZQRINFWYYPZVQA-VOTSOKGWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of recombinant HIV1 integrase using 5'-end-labeled 21-mer double-stranded DNA as substrate after 60 mins by electrochemiluminescent plate-based assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 361.34, ALogP 2.92, HBA 5, HBD 0, PSA 65.37, QED 0.31
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1cc(F)cc(F)c1
InChIKey: ILGVZZSBGPJLHS-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of recombinant HIV1 integrase using 5'-end-labeled 21-mer double-stranded DNA as substrate after 60 mins by electrochemiluminescent plate-based assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 361.34, ALogP 2.92, HBA 5, HBD 0, PSA 65.37, QED 0.31
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1ccc(Cl)cc1Cl
InChIKey: YHVFXATUHKUZMZ-BQYQJAHWSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant HIV1 reverse transcriptase using poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 394.25, ALogP 3.95, HBA 5, HBD 0, PSA 65.37, QED 0.29
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1c(Cl)cccc1Cl
InChIKey: SGBUYIAMAGYGLJ-CMDGGOBGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of recombinant HIV1 integrase using 5'-end-labeled 21-mer double-stranded DNA as substrate after 60 mins by electrochemiluminescent plate-based assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 394.25, ALogP 3.95, HBA 5, HBD 0, PSA 65.37, QED 0.29
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1cc(Cl)cc(Cl)c1
InChIKey: SZTDNWQIPQMKIO-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of recombinant HIV1 integrase using 5'-end-labeled 21-mer double-stranded DNA as substrate after 60 mins by electrochemiluminescent plate-based assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 394.25, ALogP 3.95, HBA 5, HBD 0, PSA 65.37, QED 0.29
Compound (SMILES): Cc1ccccc1Cn1cccc1/C=C/C(=O)CC(=O)C(=O)O
InChIKey: NSURDDQIZZAVJN-CMDGGOBGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of recombinant HIV1 integrase using 5'-end-labeled 21-mer double-stranded DNA as substrate after 60 mins by electrochemiluminescent plate-based assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 311.34, ALogP 2.47, HBA 4, HBD 1, PSA 76.37, QED 0.48
Compound (SMILES): Cc1cccc(Cn2cccc2/C=C/C(=O)CC(=O)C(=O)O)c1
InChIKey: QURKRYPKWBXWIC-BQYQJAHWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of recombinant HIV1 integrase using 5'-end-labeled 21-mer double-stranded DNA as substrate after 60 mins by electrochemiluminescent plate-based assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 311.34, ALogP 2.47, HBA 4, HBD 1, PSA 76.37, QED 0.48
Compound (SMILES): O=C(/C=C/c1cccn1Cc1ccccc1F)CC(=O)C(=O)O
InChIKey: ZSCWIKIEKOGQMJ-BQYQJAHWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of recombinant HIV1 integrase using 5'-end-labeled 21-mer double-stranded DNA as substrate after 60 mins by electrochemiluminescent plate-based assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 315.3, ALogP 2.3, HBA 4, HBD 1, PSA 76.37, QED 0.48
Compound (SMILES): O=C(/C=C/c1cccn1Cc1cccc(F)c1)CC(=O)C(=O)O
InChIKey: LYFSSYUVVYONAT-VOTSOKGWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of recombinant HIV1 integrase using 5'-end-labeled 21-mer double-stranded DNA as substrate after 60 mins by electrochemiluminescent plate-based assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 315.3, ALogP 2.3, HBA 4, HBD 1, PSA 76.37, QED 0.48
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1ccccc1F
InChIKey: SHIPZZTUJLMFAJ-MDZDMXLPSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of recombinant HIV1 integrase using 5'-end-labeled 21-mer double-stranded DNA as substrate after 60 mins by electrochemiluminescent plate-based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 343.35, ALogP 2.78, HBA 5, HBD 0, PSA 65.37, QED 0.32
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1cccc(F)c1
InChIKey: GLMZZIWNVFQDGS-CMDGGOBGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of recombinant HIV1 integrase using 5'-end-labeled 21-mer double-stranded DNA as substrate after 60 mins by electrochemiluminescent plate-based assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 343.35, ALogP 2.78, HBA 5, HBD 0, PSA 65.37, QED 0.32
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1cccc(Cl)c1
InChIKey: RRMMGPWIJZAAPT-CMDGGOBGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of recombinant HIV1 integrase using 5'-end-labeled 21-mer double-stranded DNA as substrate after 60 mins by electrochemiluminescent plate-based assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 359.81, ALogP 3.29, HBA 5, HBD 0, PSA 65.37, QED 0.31
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1ccccc1C#N
InChIKey: YYDTZVXUNKZZKI-MDZDMXLPSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of recombinant HIV1 integrase using 5'-end-labeled 21-mer double-stranded DNA as substrate after 60 mins by electrochemiluminescent plate-based assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 350.37, ALogP 2.51, HBA 6, HBD 0, PSA 89.16, QED 0.32
Compound (SMILES): CN(CCCNC(=O)OCC1c2ccccc2-c2ccccc21)C[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: TVKJKKLGQJCFQK-GSTLAZBSSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Competitive inhibition of recombinant human DOT1L using adenosine/deazaadenosine as substrate and SAM cofactor
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 558.64, ALogP 2.49, HBA 10, HBD 4, PSA 147.99, QED 0.23
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CCI)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: ONAMXAWITMMFKW-OPYVMVOTSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Competitive inhibition of recombinant human DOT1L using adenosine/deazaadenosine as substrate and SAM cofactor
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 521.32, ALogP -1.43, HBA 11, HBD 5, PSA 185.87, QED 0.19
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CCI)CCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: RJVFQYHZKQOEQT-UOYPZJKHSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Competitive inhibition of recombinant human DOT1L using adenosine/deazaadenosine as substrate and SAM cofactor
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 535.34, ALogP -1.04, HBA 11, HBD 5, PSA 185.87, QED 0.18
Compound (SMILES): CC(C)N(C)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CULLPUHNUGPVEB-IDTAVKCVSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Competitive inhibition of recombinant human DOT1L using adenosine/deazaadenosine as substrate and SAM cofactor
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 322.37, ALogP -0.63, HBA 9, HBD 3, PSA 122.55, QED 0.68
Compound (SMILES): O=C(c1cc(C2CC2)on1)N(Cc1ccccc1)c1ccccc1
InChIKey: HZQJCZKFAXBWBF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin)
Measurement: EC50 = 44900 nM (pChEMBL 4.349999904632568)
Descriptors: MW 318.38, ALogP 4.4, HBA 3, HBD 0, PSA 46.34, QED 0.7
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(N3CC[C@H](N4CCC[C@@H]4C)C3)cc2C)on1
InChIKey: ZZHUXSGMUONPBN-WMZOPIPTSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Displacement of [3H]N-alpha-methylhistamine from recombinant rhesus monkey histamine H3 receptor transfected in CHO cells after 1 hr by scintillation counting analysis
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 368.48, ALogP 3.61, HBA 5, HBD 1, PSA 61.61, QED 0.89
Compound (SMILES): Cc1nc(C(=O)Nc2ccc(N3CC[C@H](N4CCC[C@@H]4C)C3)cc2C)co1
InChIKey: SJCPAVQYCMSYEE-YJBOKZPZSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Displacement of [3H]N-alpha-methylhistamine from recombinant rhesus monkey histamine H3 receptor transfected in CHO cells after 1 hr by scintillation counting analysis
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 368.48, ALogP 3.61, HBA 5, HBD 1, PSA 61.61, QED 0.89
Compound (SMILES): Cc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1c(C)noc1C
InChIKey: CJUSJFAZUSWFLY-KXBFYZLASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q9TSZ3
Assay: Inhibition of canine ERG current transfected in CHO cells by patch clamp assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 382.51, ALogP 3.92, HBA 5, HBD 1, PSA 61.61, QED 0.87
Compound (SMILES): Cc1nc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1ccccc1
InChIKey: VOSRGYYQXSUOEL-LPHOPBHVSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Displacement of [3H]N-alpha-methylhistamine from recombinant rhesus monkey histamine H3 receptor transfected in CHO cells after 1 hr by scintillation counting analysis
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 364.49, ALogP 3.71, HBA 4, HBD 1, PSA 48.47, QED 0.9
Compound (SMILES): Cc1nc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NS(=O)(=O)c1ccc(F)c(F)c1
InChIKey: MMESPGHEDVMZTJ-HOCLYGCPSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Displacement of [3H]N-alpha-methylhistamine from recombinant rhesus monkey histamine H3 receptor transfected in CHO cells after 1 hr by scintillation counting analysis
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 436.53, ALogP 3.53, HBA 5, HBD 1, PSA 65.54, QED 0.78
Compound (SMILES): Cc1nc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)Cc1ccccc1
InChIKey: ZVRLMFUFFXGESN-PXNSSMCTSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Displacement of [3H]N-alpha-methylhistamine from recombinant rhesus monkey histamine H3 receptor transfected in CHO cells after 1 hr by scintillation counting analysis
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 378.52, ALogP 3.63, HBA 4, HBD 1, PSA 48.47, QED 0.86
Compound (SMILES): Cc1nc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1cccc2ccccc12
InChIKey: DQAFPKXWJXFNJL-RXVVDRJESA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Displacement of [3H]N-alpha-methylhistamine from recombinant rhesus monkey histamine H3 receptor transfected in CHO cells after 1 hr by scintillation counting analysis
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 414.55, ALogP 4.86, HBA 4, HBD 1, PSA 48.47, QED 0.66
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)NCCCNCCCNC2=CC(=O)C(NCCCNCCCNC(=O)C(C)c3ccc(CC(C)C)cc3)=CC2=O)cc1
InChIKey: GAIPAIINDRQCBE-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) aggregation (unknown origin) by thioflavin T fluorescence method
Measurement: IC50 = 4830 nM (pChEMBL 5.320000171661377)
Descriptors: MW 743.05, ALogP 5.06, HBA 8, HBD 6, PSA 140.46, QED 0.06
Compound (SMILES): CC1=C(CC(=O)NCCCNCCCNC2=CC(=O)C(NCCCNCCCNC(=O)CC3=C(C)/C(=C\c4ccc([S+](C)[O-])cc4)c4ccc(F)cc43)=CC2=O)c2cc(F)ccc2/C1=C/c1ccc([S+](C)[O-])cc1
InChIKey: JLICOVVJIUJAMC-GWSDYOLYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) aggregation (unknown origin) by thioflavin T fluorescence method
Measurement: IC50 = 8180 nM (pChEMBL 5.090000152587891)
Descriptors: MW 1043.32
Compound (SMILES): O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)NCCCNCCCNC1=CC(=O)C(NCCCNCCCNC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)=CC1=O
InChIKey: OWEZYYQDVVGJQA-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) aggregation (unknown origin) by thioflavin T fluorescence method
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 922.79, ALogP 7.64, HBA 10, HBD 8, PSA 164.52, QED 0.02
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCCCNCCCNC1=CC(=O)C(NCCCNCCCNC(=O)Cc3c(C)n(C(=O)c4ccc(Cl)cc4)c4ccc(OC)cc34)=CC1=O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: JHUOXQBVHUYPEY-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) aggregation (unknown origin) by thioflavin T fluorescence method
Measurement: IC50 = 6110 nM (pChEMBL 5.210000038146973)
Descriptors: MW 1046.07
Compound (SMILES): C[C@@H](C(=O)NCCCNCCCNC1=CC(=O)C(NCCCNCCCNC(=O)[C@H](C)c2ccc(-c3ccccc3)c(F)c2)=CC1=O)c1ccc(-c2ccccc2)c(F)c1
InChIKey: FIHKSIJMFNDTLZ-KKLWWLSJSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) aggregation (unknown origin) by thioflavin T fluorescence method
Measurement: IC50 = 4770 nM (pChEMBL 5.320000171661377)
Descriptors: MW 819.01, ALogP 6.28, HBA 8, HBD 6, PSA 140.46, QED 0.04
Compound (SMILES): C[C@H](C(=O)NCCCNCCCNC1=CC(=O)C(NCCCNCCCNC(=O)[C@@H](C)c2ccc(-c3ccccc3)c(F)c2)=CC1=O)c1ccc(-c2ccccc2)c(F)c1
InChIKey: FIHKSIJMFNDTLZ-HEVIKAOCSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) aggregation (unknown origin) by thioflavin T fluorescence method
Measurement: IC50 = 4430 nM (pChEMBL 5.349999904632568)
Descriptors: MW 819.01, ALogP 6.28, HBA 8, HBD 6, PSA 140.46, QED 0.04
Compound (SMILES): CC(C(=O)NCCCCCCNC1=CC(=O)C(NCCCCCCNC(=O)C(C)c2ccc(-c3ccccc3)c(F)c2)=CC1=O)c1ccc(-c2ccccc2)c(F)c1
InChIKey: IHPKWJKSEAEEAP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE by Ellman's assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 788.98, ALogP 8.66, HBA 6, HBD 4, PSA 116.4, QED 0.05
Compound (SMILES): CC(C(=O)NCCCNC1=CC(=O)C(NCCCNC(=O)C(C)c2ccc(-c3ccccc3)c(F)c2)=CC1=O)c1ccc(-c2ccccc2)c(F)c1
InChIKey: ULYGZQJSGMQCKG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Ellman's assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 704.82, ALogP 6.32, HBA 6, HBD 4, PSA 116.4, QED 0.08
Compound (SMILES): CC(C(=O)NCCCNCCCNC1=CC(=O)c2ccccc2C1=O)c1ccc(-c2ccccc2)c(F)c1
InChIKey: UOQIHLPVNLZAKC-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) aggregation (unknown origin) by thioflavin T fluorescence method
Measurement: IC50 = 6880 nM (pChEMBL 5.159999847412109)
Descriptors: MW 513.61, ALogP 4.63, HBA 5, HBD 3, PSA 87.3, QED 0.31
Compound (SMILES): Cl.O=C(O)[C@@H]1C[C@H]2C[C@@H](Cc3ccccc3-c3nnn[nH]3)CC[C@H]2CN1
InChIKey: CQZLIPKMJNAYJL-VDSQZSGCSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Displacement of [3H]AMPA from homomeric recombinant GluA2 receptor (unknown origin)
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 341.42, ALogP 1.89, HBA 5, HBD 3, PSA 103.79, QED 0.78
Compound (SMILES): Cl.O=C(O)[C@@H]1C[C@H]2C[C@@H](Sc3ccccc3-c3nnn[nH]3)CC[C@H]2CN1
InChIKey: CRBFGRWRHPWGQX-CBZOTKRNSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Displacement of [3H]AMPA from homomeric recombinant GluA2 receptor (unknown origin)
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 359.45, ALogP 2.19, HBA 6, HBD 3, PSA 103.79, QED 0.77
Compound (SMILES): FC(F)(F)Oc1cccc(Nc2nnnc3ccc(Cl)nc23)c1
InChIKey: HQSBUUWPDMGLHJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim 1 (unknown origin) after 50 mins by HTRF method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.68, ALogP 3.72, HBA 6, HBD 1, PSA 72.82, QED 0.73
Compound (SMILES): CCCn1c(-c2ccco2)nc2c(N)ncnc21
InChIKey: GKECZGRACAHMPZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 243.27, ALogP 2.08, HBA 6, HBD 1, PSA 82.76, QED 0.76
Compound (SMILES): Nc1ncnc2c1nc(-c1ccco1)n2CCCO
InChIKey: JWDGJWBUHXYDDI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 259.27, ALogP 1.05, HBA 7, HBD 2, PSA 102.99, QED 0.73
Compound (SMILES): Cn1c(-c2ccco2)nc2c(NC(=O)Cc3ccccc3)ncnc21
InChIKey: UOPPURMDKAISKB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1952 nM (pChEMBL 5.710000038146973)
Descriptors: MW 333.35, ALogP 2.8, HBA 6, HBD 1, PSA 85.84, QED 0.62
Compound (SMILES): Cn1c(-c2ccco2)nc2c(NC(=O)c3ccc(-c4ccccc4)cc3)ncnc21
InChIKey: AFPYJJLDUPLMID-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 20285 nM (pChEMBL 4.690000057220459)
Descriptors: MW 395.42, ALogP 4.54, HBA 6, HBD 1, PSA 85.84, QED 0.48
Compound (SMILES): Cn1c(-c2ccco2)nc2c(NC(=O)C(c3ccccc3)c3ccccc3)ncnc21
InChIKey: QFHPYCPHWRVLNT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 409.45, ALogP 4.39, HBA 6, HBD 1, PSA 85.84, QED 0.47
Compound (SMILES): Cn1c(-c2ccco2)nc2c(NC(=O)Cc3ccc(OCc4ccccc4)cc3)ncnc21
InChIKey: QVZCNOLUHYEZHK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 5233 nM (pChEMBL 5.28000020980835)
Descriptors: MW 439.48, ALogP 4.38, HBA 7, HBD 1, PSA 95.07, QED 0.4
Compound (SMILES): Cc1ccc(COc2ccc(CC(=O)Nc3ncnc4c3nc(-c3ccco3)n4C)cc2)cc1
InChIKey: XOPAXWANUONHMP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 906 nM (pChEMBL 6.039999961853027)
Descriptors: MW 453.5, ALogP 4.69, HBA 7, HBD 1, PSA 95.07, QED 0.38
Compound (SMILES): Cn1c(-c2ccco2)nc2c(NC(=O)Nc3ccccc3)ncnc21
InChIKey: DXWQJCOIUWSUNW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 23307 nM (pChEMBL 4.630000114440918)
Descriptors: MW 334.34, ALogP 3.27, HBA 6, HBD 2, PSA 97.87, QED 0.6
Compound (SMILES): Cc1ccc(NC(=O)Nc2ncnc3c2nc(-c2ccco2)n3C)cc1
InChIKey: CSLLNGSZGCWLDE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 37957 nM (pChEMBL 4.420000076293945)
Descriptors: MW 348.37, ALogP 3.58, HBA 6, HBD 2, PSA 97.87, QED 0.59
Compound (SMILES): CCn1c(-c2ccco2)nc2c(N)ncnc21
InChIKey: SUGBMFVITGLGIX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 229.24, ALogP 1.69, HBA 6, HBD 1, PSA 82.76, QED 0.72
Compound (SMILES): Cn1c(-c2ccco2)nc2c(N)ncnc21
InChIKey: HBWZWSVAQBRFRS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 6419 nM (pChEMBL 5.190000057220459)
Descriptors: MW 215.22, ALogP 1.21, HBA 6, HBD 1, PSA 82.76, QED 0.66
Compound (SMILES): Nc1ncnc2c1nc(-c1ccco1)n2CCO
InChIKey: MSXARAZRKUHRJO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 245.24, ALogP 0.66, HBA 7, HBD 2, PSA 102.99, QED 0.7
Compound (SMILES): Cn1cc(-c2[nH]c3ncc(Cl)cc3c2-c2cccc(CNS(C)(=O)=O)c2)cn1
InChIKey: QQOUQSHLYUUNAH-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of full-length aurora-B (unknown origin) using 5FAMLRRASLG-CONH2 as substrate after 60 mins
Measurement: IC50 = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 415.91, ALogP 3.33, HBA 5, HBD 2, PSA 92.67, QED 0.52
Compound (SMILES): COc1ccc(-c2[nH]c3ncc(Cl)cc3c2-c2cccc(CNS(C)(=O)=O)c2)cc1
InChIKey: WLFSRGQMGIETKN-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of full-length aurora-B (unknown origin) using 5FAMLRRASLG-CONH2 as substrate after 60 mins
Measurement: IC50 = 7095 nM (pChEMBL 5.150000095367432)
Descriptors: MW 441.94, ALogP 4.61, HBA 4, HBD 2, PSA 84.08, QED 0.46
Compound (SMILES): CC(=O)NCc1cccc(-c2c(-c3cnn(C)c3)[nH]c3ncc(Cl)cc23)c1
InChIKey: DPEWXXLKQMQEFN-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of full-length aurora-B (unknown origin) using 5FAMLRRASLG-CONH2 as substrate after 60 mins
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 379.85, ALogP 3.92, HBA 4, HBD 2, PSA 75.6, QED 0.56
Compound (SMILES): COc1ccc(-c2[nH]c3ncc(Cl)cc3c2-c2cccc(CNC(C)=O)c2)cc1
InChIKey: BMJSEYJIDYDZSX-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of full-length aurora-B (unknown origin) using 5FAMLRRASLG-CONH2 as substrate after 60 mins
Measurement: IC50 = 1087 nM (pChEMBL 5.960000038146973)
Descriptors: MW 405.89, ALogP 5.2, HBA 3, HBD 2, PSA 67.01, QED 0.48
Compound (SMILES): CC(=O)N[C@H]1CCN(c2c(Cl)cnc3[nH]c(-c4cn(C)nc4C)nc23)C1
InChIKey: XDTMWNUVKUHOQV-NSHDSACASA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of full-length aurora-B (unknown origin) using 5FAMLRRASLG-CONH2 as substrate after 60 mins
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 373.85, ALogP 2.04, HBA 6, HBD 2, PSA 91.73, QED 0.73
Compound (SMILES): CC(=O)N[C@@H]1CCN(c2c(Cl)cnc3[nH]c(-c4cn(C)nc4C)nc23)C1
InChIKey: XDTMWNUVKUHOQV-LLVKDONJSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of full-length aurora-B (unknown origin) using 5FAMLRRASLG-CONH2 as substrate after 60 mins
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 373.85, ALogP 2.04, HBA 6, HBD 2, PSA 91.73, QED 0.73
Compound (SMILES): CC(=O)NC[C@@H]1CCN(c2c(Cl)cnc3[nH]c(-c4cn(C)nc4C)nc23)C1
InChIKey: KLKOJHYRAITDCX-LBPRGKRZSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of full-length aurora-B (unknown origin) using 5FAMLRRASLG-CONH2 as substrate after 60 mins
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 387.88, ALogP 2.28, HBA 6, HBD 2, PSA 91.73, QED 0.72
Compound (SMILES): Cc1nn(C)cc1-c1nc2c(N3CCC[C@H](CNS(C)(=O)=O)C3)c(Cl)cnc2[nH]1
InChIKey: PASPLONSFSXGKA-GFCCVEGCSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of full-length aurora-B (unknown origin) using 5FAMLRRASLG-CONH2 as substrate after 60 mins
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 437.96, ALogP 2.09, HBA 7, HBD 2, PSA 108.8, QED 0.63
Compound (SMILES): Cc1nn(C)cc1-c1nc2c(N3CCC[C@@H](CNS(C)(=O)=O)C3)c(Cl)cnc2[nH]1
InChIKey: PASPLONSFSXGKA-LBPRGKRZSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of full-length aurora-B (unknown origin) using 5FAMLRRASLG-CONH2 as substrate after 60 mins
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 437.96, ALogP 2.09, HBA 7, HBD 2, PSA 108.8, QED 0.63
Compound (SMILES): Cc1nn(C)cc1-c1nc2c(N3CCC[C@H](CN(C)S(C)(=O)=O)C3)c(Cl)cnc2[nH]1
InChIKey: BKIGTXQKUBIVPY-CYBMUJFWSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of full-length aurora-B (unknown origin) using 5FAMLRRASLG-CONH2 as substrate after 60 mins
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 451.98, ALogP 2.43, HBA 7, HBD 1, PSA 100.01, QED 0.64
Compound (SMILES): Cc1nn(C)cc1-c1nc2c(N(C)Cc3ccccc3)c(Cl)cnc2[nH]1
InChIKey: JMFBKXJSFCPIKB-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of full-length aurora-B (unknown origin) using 5FAMLRRASLG-CONH2 as substrate after 60 mins
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 366.86, ALogP 3.96, HBA 5, HBD 1, PSA 62.63, QED 0.59
Compound (SMILES): Cc1nn(C)cc1-c1nc2c(Nc3ccc(C(=O)Nc4ccccc4)cc3)c(Cl)cnc2[nH]1
InChIKey: KRQUQAQHMVDXTH-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of N-terminal Myc tagged aurora-B (unknown origin)-mediated histone H3 phosphorylation at S10 after 2 hrs
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 457.93, ALogP 5.32, HBA 6, HBD 3, PSA 100.52, QED 0.33
Compound (SMILES): Cc1nn(C)cc1-c1nc2c(Oc3ccc(C(=O)Nc4ccccc4)cc3)c(Cl)cnc2[nH]1
InChIKey: CNHCGAFMYXVVCT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of autophosphorylation of aurora-A R220K mutant at T288 in human HCT116 cells after 2 hrs
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 458.91, ALogP 5.36, HBA 6, HBD 2, PSA 97.72, QED 0.37
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1cccc(C#N)c1
InChIKey: KQSZHUGSUFGKAC-CMDGGOBGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of recombinant HIV1 integrase using 5'-end-labeled 21-mer double-stranded DNA as substrate after 60 mins by electrochemiluminescent plate-based assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 350.37, ALogP 2.51, HBA 6, HBD 0, PSA 89.16, QED 0.32
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1ccc(C#N)cc1
InChIKey: XKGGDYZXMFDTCO-MDZDMXLPSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant HIV1 reverse transcriptase using poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 350.37, ALogP 2.51, HBA 6, HBD 0, PSA 89.16, QED 0.32
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1ccccc1OC
InChIKey: YTJOUCUCJBDDLX-ZHACJKMWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of recombinant HIV1 integrase using 5'-end-labeled 21-mer double-stranded DNA as substrate after 60 mins by electrochemiluminescent plate-based assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 355.39, ALogP 2.65, HBA 6, HBD 0, PSA 74.6, QED 0.3
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1ccccc1OCC
InChIKey: WEYMMEJYXGIMBL-VAWYXSNFSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of recombinant HIV1 integrase using 5'-end-labeled 21-mer double-stranded DNA as substrate after 60 mins by electrochemiluminescent plate-based assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 369.42, ALogP 3.04, HBA 6, HBD 0, PSA 74.6, QED 0.28
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1cc(C)cc(C)c1
InChIKey: DVGCTFCICXWPHE-BQYQJAHWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of recombinant HIV1 integrase using 5'-end-labeled 21-mer double-stranded DNA as substrate after 60 mins by electrochemiluminescent plate-based assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 353.42, ALogP 3.26, HBA 5, HBD 0, PSA 65.37, QED 0.32
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1cccc(F)c1F
InChIKey: FGULGOIZBUXLPA-CMDGGOBGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of recombinant HIV1 integrase using 5'-end-labeled 21-mer double-stranded DNA as substrate after 60 mins by electrochemiluminescent plate-based assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 361.34, ALogP 2.92, HBA 5, HBD 0, PSA 65.37, QED 0.31
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1ccccc1C
InChIKey: XFXGQQJRRSNYFM-ZHACJKMWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of recombinant HIV1 integrase using 5'-end-labeled 21-mer double-stranded DNA as substrate after 60 mins by electrochemiluminescent plate-based assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 339.39, ALogP 2.95, HBA 5, HBD 0, PSA 65.37, QED 0.32
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1cccc(C)c1
InChIKey: KWRMOIFKRGYHFY-MDZDMXLPSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of recombinant HIV1 integrase using 5'-end-labeled 21-mer double-stranded DNA as substrate after 60 mins by electrochemiluminescent plate-based assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 339.39, ALogP 2.95, HBA 5, HBD 0, PSA 65.37, QED 0.32
Compound (SMILES): CC(C)C[C@H](NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KOGZVVKVEHFRMQ-CVINIGLTSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Binding affinity to rat KISS1R
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 1303.45
Compound (SMILES): CCN(CC)CCNS(=O)(=O)c1cccc(Cl)c1
InChIKey: UKJNUXVAABMHNP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Binding affinity to mouse AChE by isothermal titration calorimetry
Measurement: Kd = 44400 nM (pChEMBL 4.349999904632568)
Descriptors: MW 290.82, ALogP 1.96, HBA 3, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): CCN(CC)CCNS(=O)(=O)c1ccc(F)cc1
InChIKey: NFCCDTZDLXJZOA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse recombinant AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 274.36, ALogP 1.45, HBA 3, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): CCN(CC)CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: JXHCBKXMCLKRFZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse recombinant AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 301.37, ALogP 1.21, HBA 5, HBD 1, PSA 92.55, QED 0.58
Compound (SMILES): CCN(CC)CCNS(=O)(=O)c1ccc(Cl)cc1F
InChIKey: VLPBXPNLXYJRHU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse recombinant AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 308.81, ALogP 2.1, HBA 3, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): CCN(CC)CCNS(=O)(=O)c1ccc(F)c(F)c1
InChIKey: VDXWGYLRIOIGNH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse recombinant AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 292.35, ALogP 1.58, HBA 3, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): CCN(CC)CCNS(=O)(=O)c1cccc2ccccc12
InChIKey: LQGKCCJPKISLDG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse recombinant AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 306.43, ALogP 2.46, HBA 3, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): CCN(CC)CCNS(=O)(=O)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1
InChIKey: NBPRMWUQGSKNES-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse recombinant AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 427.91, ALogP 3.66, HBA 6, HBD 1, PSA 101.78, QED 0.46
Compound (SMILES): CCN(CC)CCNS(=O)(=O)Cc1ccc(C)cc1
InChIKey: LLYDBPSCQPGQNQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse recombinant AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 284.43, ALogP 1.76, HBA 3, HBD 1, PSA 49.41, QED 0.79
Compound (SMILES): CCN(CC)CCNS(=O)(=O)Cc1ccc(F)cc1
InChIKey: UKOZIEJMLUYTMK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse recombinant AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 288.39, ALogP 1.59, HBA 3, HBD 1, PSA 49.41, QED 0.79
Compound (SMILES): CCN(CC)CCNS(=O)(=O)Cc1ccc(Cl)cc1
InChIKey: MKQJIDUAXALKCV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Binding affinity to mouse AChE by isothermal titration calorimetry
Measurement: Kd = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 304.84, ALogP 2.1, HBA 3, HBD 1, PSA 49.41, QED 0.8
Compound (SMILES): CCN(CC)CCNS(=O)(=O)Cc1ccc(C(F)(F)F)cc1
InChIKey: UJMFKSSVUDLNIV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Binding affinity to mouse AChE by isothermal titration calorimetry
Measurement: Kd = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 338.39, ALogP 2.47, HBA 3, HBD 1, PSA 49.41, QED 0.79