lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCCN)NC(=O)[C@@H]4CCCN4C(=O)c4cccc(Cc5ccccc5C(F)(F)F)c4)O[C@@]3(C)[C@H]1C2.Cl
InChIKey: GQZOSVWAJTYDMC-KCUCIYTPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin.
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 639.57
Compound (SMILES): COc1ccccc1S(=O)(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)c1.Cl
InChIKey: ICTNEDBGEHOLQR-FXNXJJNSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin.
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 651.64
Compound (SMILES): CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCCN)NC(=O)[C@@H]4CCCN4C(=O)c4cccc(S(=O)(=O)c5ccccc5)c4)O[C@@]3(C)[C@H]1C2.Cl
InChIKey: KZNBOSSTPICGBE-GUVYTMEVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin.
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 621.61
Compound (SMILES): Cc1ccccc1Cc1cccc(C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)c1.Cl
InChIKey: KKGWSWLXFXRMNK-ALBJYHSTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin.
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 585.6
Compound (SMILES): CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCCN)NC(=O)[C@@H]4CCCN4C(=O)c4cccc(Cc5cccc(C(F)(F)F)c5)c4)O[C@@]3(C)[C@H]1C2.Cl
InChIKey: GQASXQFZTWGAQU-JOXBMCIVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin.
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 639.57
Compound (SMILES): CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCCN)NC(=O)[C@@H]4CCCN4C(=O)c4cccc(Oc5ccccc5)c4)O[C@@]3(C)[C@H]1C2.Cl
InChIKey: YEZYXUGDSVYNQH-GUVYTMEVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin.
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 573.54
Compound (SMILES): CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCCN)NC(=O)[C@@H]4CCCN4C(=O)c4ccccc4Oc4ccccc4)O[C@@]3(C)[C@H]1C2.Cl
InChIKey: XSGGDCZETAJZPA-KTVMJBIASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin.
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 573.54
Compound (SMILES): COc1ccc(Sc2cccc(C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)B3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)c2)cc1.Cl
InChIKey: XJIUAOKGCNURQD-CRNVJFCDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin.
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 619.64
Compound (SMILES): COc1ccccc1Sc1cccc(C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)c1.Cl
InChIKey: VYMGFYGEKPAAHD-FXNXJJNSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin.
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 619.64
Compound (SMILES): CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCCN)NC(=O)[C@@H]4CCCN4C(=O)c4cccc(Sc5ccccc5C(F)(F)F)c4)O[C@@]3(C)[C@H]1C2.Cl
InChIKey: VTPWQSCZASUGBW-KTVMJBIASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin.
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 657.61
Compound (SMILES): BP(=O)(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])OP(=O)(O)C(F)(F)P(=O)(O)O
InChIKey: DJPROEMZQKUHTR-DHUISUFBSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory constant against HIV-1 reverse transcriptase
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 537.01
Compound (SMILES): BP(=O)(OC[C@H]1O[C@@H](n2cc(F)c(N)nc2=O)CS1)OP(=O)(O)C(F)(F)P(=O)(O)O
InChIKey: VLXRLQCGOVJFQG-FMYJDNMZSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory constant against HIV-1 reverse transcriptase
Measurement: Ki = 1770 nM (pChEMBL 5.75)
Descriptors: MW 517.02
Compound (SMILES): Cl.NCc1ccc(B(O)O)cc1
InChIKey: HUZNRXFJHYNUMV-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of f11a
Measurement: IC50 = 77300 nM (pChEMBL 4.110000133514404)
Descriptors: MW 150.97
Compound (SMILES): BP(=O)(COCCn1cnc2c(N)ncnc21)OP(=O)(O)OP(=O)(O)O
InChIKey: DDGFQFVUOXMMRB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 wild type reverse transcriptase p66/p51 expressed in Escherichia coli assessed as incorporation of drug to DNA by gel electrophoresis
Measurement: Kd = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 428.97
Compound (SMILES): BP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OP(=O)(O)OP(=O)(O)O
InChIKey: DAFWUZMDMACZMN-FXBPHYJTSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 recombinant reverse transcriptase p66/p51 K65R mutant expressed in Escherichia coli assessed as incorporation of drug to DNA by gel electrophoresis
Measurement: Kd = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 443
Compound (SMILES): BP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(SC)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)CP(=O)(O)O
InChIKey: ADRGMQYBPXHLCR-GHOYLPCTSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Agonist activity at turkey P2Y1 receptor expressed in human 1321N1 cells assessed as increase in intracellular calcium concentration by dual-excitation spectrofluorimetric analysis
Measurement: EC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 547.13
Compound (SMILES): Br.CC1(C)C2CC1[C@]1(C)OB(C(CCC/C(S)=N/N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)NC(=O)OCc3ccccc3)O[C@@H]1C2
InChIKey: UAQQNLPTVQXSEN-OIAZJYILSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 703.72
Compound (SMILES): BP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(SC)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)C(F)(F)P(=O)(O)O
InChIKey: NRVBBOSYQVHECE-PFKVCYQRSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Agonist activity at turkey P2Y1 receptor expressed in human 132N1 receptor assessed as induction of intracellular calcium mobilization
Measurement: EC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 583.11
Compound (SMILES): BP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(SC)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O
InChIKey: UZMQVXFZXVINDW-PFKVCYQRSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Agonist activity at turkey P2Y1 receptor expressed in human 132N1 receptor assessed as induction of intracellular calcium mobilization
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 616.02
Compound (SMILES): Br.Cc1nc(N)[se]c1CCN
InChIKey: XIRANHDLLMFWMH-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25102
Assay: Affinity to the Histamine H2 receptor was determined expressed in CHO cell using [125I]iodoaminopotentidine as radioligand
Measurement: Kd = 9772.37 nM (pChEMBL 5.010000228881836)
Descriptors: MW 204.13
Compound (SMILES): CC(C)C[C@@H](CN(N=O)[C@@H](Cc1ccccc1)CN(C)N=O)N(CCc1ccccc1)N=O.[NaH]
InChIKey: HROUNHUGKQGPFL-WLKYSPGFSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 454.58, ALogP 4.84, HBA 6, HBD 0, PSA 98.01, QED 0.27
Compound (SMILES): CCCC[C@H](CN(N=O)[C@@H](Cc1ccccc1)CN(C)N=O)N(CCc1ccccc1)N=O.[NaH]
InChIKey: UDHMAZZUTYDUOW-WCJQCITJSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 454.58, ALogP 4.98, HBA 6, HBD 0, PSA 98.01, QED 0.25
Compound (SMILES): CN(C[C@H](Cc1ccccc1)N(C[C@H](c1ccccc1)N(CCc1ccccc1)N=O)N=O)N=O.[NaH]
InChIKey: IKGUZMGWKDPXAJ-WDBMUBOCSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 474.57, ALogP 5.16, HBA 6, HBD 0, PSA 98.01, QED 0.22
Compound (SMILES): CN(C[C@H](Cc1ccccc1)N(C[C@H](Cc1ccccc1)N(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N=O)N=O)N=O.[NaH]
InChIKey: WVKJUXAXRKPEBU-OKOKNOAKSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 624.59, ALogP 7.07, HBA 6, HBD 0, PSA 98.01, QED 0.1
Compound (SMILES): CC(C)C[C@@H](CN(C)N=O)N(C[C@H](Cc1ccccc1)N(CCc1ccccc1)N=O)N=O.[NaH]
InChIKey: ABOLDTUIEZUTDB-WLKYSPGFSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 454.58, ALogP 4.84, HBA 6, HBD 0, PSA 98.01, QED 0.27
Compound (SMILES): CN(C[C@H](Cc1ccccc1)N(C[C@@H](Cc1cccc2ccccc12)N(CCc1ccccc1)N=O)N=O)N=O.[NaH]
InChIKey: UOIONVWGDNCMHK-ROLVXWJJSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 538.65, ALogP 6.18, HBA 6, HBD 0, PSA 98.01, QED 0.12
Compound (SMILES): CN(C[C@H](Cc1ccccc1)N(C[C@H](Cc1cccc2ccccc12)N(CCc1ccccc1)N=O)N=O)N=O.[NaH]
InChIKey: UOIONVWGDNCMHK-ARDORAJISA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 538.65, ALogP 6.18, HBA 6, HBD 0, PSA 98.01, QED 0.12
Compound (SMILES): CN(C[C@H](Cc1ccccc1)N(C[C@@H](CC1CCCCC1)N(CCc1ccccc1)N=O)N=O)N=O.[NaH]
InChIKey: FKZPFYVMBZAVSL-MBUXBYMASA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 494.64, ALogP 5.76, HBA 6, HBD 0, PSA 98.01, QED 0.22
Compound (SMILES): CN(C[C@H](Cc1ccccc1)N(C[C@H](Cc1ccccc1)N(CC1(c2ccccc2)CC1)N=O)N=O)N=O.[NaH]
InChIKey: BKSYYPRKYATBRS-QLBXQKMFSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 514.63, ALogP 5.52, HBA 6, HBD 0, PSA 98.01, QED 0.18
Compound (SMILES): O=C1CN(c2ccccc2)C(=S)N1c1ccccc1.[NaH]
InChIKey: IUMLZHAOUCFIMG-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 268.34, ALogP 2.82, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): CCN(N=O)[C@@H](Cc1ccccc1)CN(N=O)[C@@H](Cc1ccccc1)CN(C)N=O.[NaH]
InChIKey: FSANZRPVRYRFJG-HRIAXCGHSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 412.49, ALogP 3.81, HBA 6, HBD 0, PSA 98.01, QED 0.35
Compound (SMILES): CC(C)[C@H](CN(N=O)[C@@H](Cc1ccccc1)CN(C)N=O)N(CCc1ccccc1)N=O.[NaH]
InChIKey: BPMOSDMGAKKVRO-YPSJUKSRSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 440.55, ALogP 4.45, HBA 6, HBD 0, PSA 98.01, QED 0.3
Compound (SMILES): CN(C[C@H](c1ccccc1)N(C[C@H](Cc1ccccc1)N(CCc1ccccc1)N=O)N=O)N=O.[NaH]
InChIKey: ZCXCTYDKONBIIK-WDBMUBOCSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 474.57, ALogP 5.16, HBA 6, HBD 0, PSA 98.01, QED 0.22
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CC(=O)O)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)O
InChIKey: CELKUTCQMPOERU-QIMXYVSTSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells by beta-galactosidase assay
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 2326.7
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2)CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: DDRPLNQJNRBRNY-PABCYERMSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Agonist activity at human MrgX2 receptor
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1721.04
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSCc3cc(cc(c3)CSC[C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)CSC[C@H](NC(=O)CN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: GGDVXOIJAKRXLL-PJYANRIDSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human biotinylated beta factor 12a expressed in Escherichia coli TG1 using Z-Gly-Gly-Arg-AMC as substrate assessed as residual activity by fluorometric analysis
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 1351.6
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSCc3cc(cc(c3)CSC[C@H](NC(=O)[C@@H](N)CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N3CCC[C@H]3C(=O)N2)CSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: JRYGECRIWPBGKA-YYWSLAFDSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using H-D-Val-Leu-Lys-AMC as substrate assessed as residual activity by fluorescence plate reader analysis
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 1452.75
Compound (SMILES): CCN1C[C@]2(COC)[C@@H](O)C[C@@H](OC)C34[C@@H]1[C@H]([C@H](OC)[C@@H]32)[C@@]1(OC(C)=O)[C@@H]2[C@@H]4C[C@@](O)([C@H]2OC(=O)c2ccccc2)[C@@H](OC)[C@H]1O
InChIKey: XFSBVAOIAHNAPC-ZKMOQBTNSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 645.75, ALogP 0.65, HBA 12, HBD 3, PSA 153.45, QED 0.32
Compound (SMILES): CC[S+]([O-])(=NC)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1
InChIKey: MIZGEGJKPOLHOH-XZQBWAKSSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of PYK2 assessed as reduction in peptide substrate phosphorylation by fluorimetric method
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 470.57, ALogP 4.61, HBA 7, HBD 2, PSA 88.5, QED 0.57
Compound (SMILES): CC(C)(C)[C@H](O)[C@H]1[C@H]2CC[C@@H]3[C@H]2C(C)(C)CCC[C@]13C
InChIKey: LMJXVUUPTOQKFE-MXRIDLRBSA-N
Target: UDP-glucuronosyltransferase 2B7 (SINGLE PROTEIN), Homo sapiens
UniProt: P16662
Assay: Inhibition of human UGT2B7 assessed as reduction of estriol glucuronidation
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 278.48, ALogP 4.88, HBA 1, HBD 1, PSA 20.23, QED 0.72
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: TWQHVNJACYCYPN-XFJQDXOISA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of prolyl oligopeptidase (unknown origin)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 2282.51
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@H](NC(=O)c1nn(C)c3ccccc13)C2
InChIKey: DDHAJFBBJWHSBR-XYYAHUGASA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 298.39, ALogP 1.93, HBA 4, HBD 1, PSA 50.16, QED 0.92
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN2CCC[C@@H]1C2
InChIKey: GZSKEXSLDPEFPT-YGRLFVJLSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Agonism at 5HT4 receptor in rat tunica muscularis mucosa
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 323.82, ALogP 2.14, HBA 4, HBD 2, PSA 67.59, QED 0.84
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSCc3cc(cc(c3)CSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N2)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC1=O
InChIKey: KNJXXDLWQHWAJJ-VCPGCFFQSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using Z-Phe-Arg-AMC substrate after 30 mins by spectrophotometric assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 1990.31
Compound (SMILES): C[C@@H]1C[C@@]2(C)Oc3ccccc3[C@H]3OC[C@]1(COC(=O)Nc1ccccc1)[C@@H](C)[C@@H]32
InChIKey: UONFBIWUOHBYQS-RPHKZYAHSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 407.51, ALogP 5.44, HBA 4, HBD 1, PSA 56.79, QED 0.74
Compound (SMILES): Oc1c(F)cc(-n2cccc2)cc1F
InChIKey: SLMOALIKKMWJLM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: In vitro inhibitory activity of compound against rat lens aldose reductase
Measurement: IC50 = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 195.17, ALogP 2.46, HBA 2, HBD 1, PSA 25.16, QED 0.74
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc(-c2ccc3ncccc3c2)[nH]1
InChIKey: UBOPLSLAMFSXEE-VWLOTQADSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human C-terminal FLAG-tagged HDAC1 in HEK293 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 475.64, ALogP 5.05, HBA 5, HBD 2, PSA 90.98, QED 0.38
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc(-c2cc(OC)c3ccccc3n2)[nH]1
InChIKey: GGIFZJMNKKQUBB-DEOSSOPVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human C-terminal FLAG-tagged HDAC1 in HEK293 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 505.66, ALogP 5.06, HBA 6, HBD 2, PSA 100.21, QED 0.33
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)CCN(C)C)c1ncc(-c2cc(OC)c3ccccc3n2)[nH]1
InChIKey: HBRAKWPPZGSTLA-QFIPXVFZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human C-terminal FLAG-tagged HDAC1 in HEK293 cells
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 479.63, ALogP 4.67, HBA 6, HBD 2, PSA 100.21, QED 0.33
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)CCN1CCN(C)CC1)c1ncc(-c2cc(OC)c3ccccc3n2)[nH]1
InChIKey: LQCSGNNVJRMNMX-VWLOTQADSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human C-terminal FLAG-tagged HDAC1 in HEK293 cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 534.71, ALogP 4.36, HBA 7, HBD 2, PSA 103.45, QED 0.3
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1ncc(-c2cc(OC)c3ccccc3n2)[nH]1
InChIKey: MPAWGBZPEYWJHS-QFIPXVFZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human C-terminal FLAG-tagged HDAC1 in HEK293 cells
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 477.61, ALogP 4.28, HBA 6, HBD 2, PSA 100.21, QED 0.38
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1ncc(-c2ccc3nccnc3c2)[nH]1
InChIKey: FUSXUYPWBAGWGC-NRFANRHFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human C-terminal FLAG-tagged HDAC1 in HEK293 cells
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 448.57, ALogP 3.67, HBA 6, HBD 2, PSA 103.87, QED 0.43
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1ncc(-c2cnc3ccccc3n2)[nH]1
InChIKey: UWTLUMMUFJHRHK-NRFANRHFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human C-terminal FLAG-tagged HDAC1 in HEK293 cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 448.57, ALogP 3.67, HBA 6, HBD 2, PSA 103.87, QED 0.43
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc(-c2cc3ccccc3cn2)[nH]1
InChIKey: XFPCQUJCGBXIIE-DEOSSOPVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human C-terminal FLAG-tagged HDAC1 in HEK293 cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 475.64, ALogP 5.05, HBA 5, HBD 2, PSA 90.98, QED 0.38
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc(-c2cnc3ccccc3c2)[nH]1
InChIKey: WDFDQDGMZWOJKA-VWLOTQADSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human C-terminal FLAG-tagged HDAC1 in HEK293 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 475.64, ALogP 5.05, HBA 5, HBD 2, PSA 90.98, QED 0.38
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1ncc(-c2cc3ccccc3nc2F)[nH]1
InChIKey: OPWHKCBRLDVXPT-QFIPXVFZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human C-terminal FLAG-tagged HDAC1 in HEK293 cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 465.57, ALogP 4.41, HBA 5, HBD 2, PSA 90.98, QED 0.32
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: AWTXQEUYEIEIGL-QHCPKHFHSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 477.61, ALogP 4.28, HBA 6, HBD 2, PSA 100.21, QED 0.38
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H](CNNC(=O)Nc2ccccc2)[C@H]2CC[C@H]1O2
InChIKey: RJNDVCNWVBWHLY-IPBOWWOCSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 387.48, ALogP 3.31, HBA 4, HBD 4, PSA 99.69, QED 0.28
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nc(/C=C/c3ccc(F)cc3)no2)cc1
InChIKey: BTYMMPMEWHHBHW-XCVCLJGOSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 311.27, ALogP 3.95, HBA 5, HBD 0, PSA 82.06, QED 0.54
Compound (SMILES): Nc1ccc(-c2noc(/C=C/c3ccccc3)n2)cc1[N+](=O)[O-]
InChIKey: BPUKZBSWMVBAIQ-RMKNXTFCSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 308.3, ALogP 3.4, HBA 6, HBD 1, PSA 108.08, QED 0.45
Compound (SMILES): COC(=O)[C@@H]1COC(c2cc([N+](=O)[O-])ccc2[N+](=O)[O-])=N1
InChIKey: YWZYXYXWYVIPHT-QMMMGPOBSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule Activators of Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) 
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.21, ALogP 0.82, HBA 8, HBD 0, PSA 134.17, QED 0.46
Compound (SMILES): CN1CCC([C@@H](NC(=O)c2cc3ccccc3n2Cc2cccc(C(=N)N)c2)c2ccc3cc(Cl)ccc3c2)CC1
InChIKey: YKYRJWSUVQGPPU-JGCGQSQUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 564.13, ALogP 6.59, HBA 4, HBD 3, PSA 87.14, QED 0.15
Compound (SMILES): CCC[C@@H]([C@@H](CC(C)C)C(=O)C[C@@H](CCCN/C(N)=N/[N+](=O)[O-])C(=O)Nc1nccs1)N(O)C=O
InChIKey: ACJNCWMWJYWHSQ-ZACQAIPSSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by cell free assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 513.62, ALogP 2.21, HBA 8, HBD 4, PSA 193.15, QED 0.05
Compound (SMILES): CCn1c(=O)n(Cc2ccc([N+](=O)[O-])cc2)c(=O)n([C@@H](Cc2ccccc2)C(=O)O)c1=O
InChIKey: CCLINJGMVNJMNW-KRWDZBQOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: In Vitro HePTP Dose Response Colorimetric Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 521 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 440.41, ALogP 1.02, HBA 9, HBD 1, PSA 146.44, QED 0.41
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](C(=O)C1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)C1CCCCC1.O=C(O)C(F)(F)F
InChIKey: QIWJAQMKKBRYAX-BYFRRPPVSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 503.69, ALogP 4.55, HBA 4, HBD 3, PSA 87.3, QED 0.44
Compound (SMILES): CN1CCC[C@@H]1c1cccnc1.Cc1ccc(C(=O)OC(C(=O)O)C(OC(=O)c2ccc(C)cc2)C(=O)O)cc1
InChIKey: GEGPCGHEPLKDLY-RLGBJRSSSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 548.59
Compound (SMILES): CCCCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(CCC)C1C2.Cc1ccc(C(=O)OC(C(=O)O)C(OC(=O)c2ccc(C)cc2)C(=O)O)cc1.O
InChIKey: JPJMYWNUAFXUHN-NRJYIIMNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human Acetylcholinesterase
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 744.88
Compound (SMILES): Cl.OC(COc1ccc2cc(Br)ccc2c1)Cn1ccnc1
InChIKey: AIOKORCUJNJGMS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 347.21, ALogP 3.24, HBA 4, HBD 1, PSA 47.28, QED 0.77
Compound (SMILES): O=c1c2ccccc2nc(-c2ccc(-c3ccccc3)cc2)n1Cc1cccnc1
InChIKey: NVHVFITXPIZHCV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 389.46, ALogP 5.17, HBA 4, HBD 0, PSA 47.78, QED 0.43
Compound (SMILES): CCOC(=O)c1ccc(-n2ccnc2)c(NC(=O)c2cnc(-c3ccccc3)nc2)c1
InChIKey: CQJBXYSWHIUOHJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: Human CYP3A4 inhibition determined using 6b-hydroxylation of testosterone
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 413.44, ALogP 3.76, HBA 7, HBD 1, PSA 99, QED 0.48
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)CN(C)C2CCN(C)CC2)c(Cl)c1.Cl
InChIKey: GTWXTKFMPIUMBY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: Human CYP3A4 inhibition determined using 6b-hydroxylation of testosterone
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 479.05, ALogP 3.52, HBA 5, HBD 1, PSA 72.96, QED 0.63
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)c2ccc3c(c2)CCNC3)c1
InChIKey: RLLQZNKWXMDKBR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: Human CYP3A4 inhibition determined using 6b-hydroxylation of testosterone
Measurement: IC50 = 5830 nM (pChEMBL 5.230000019073486)
Descriptors: MW 469.99, ALogP 4.45, HBA 4, HBD 2, PSA 78.51, QED 0.56
Compound (SMILES): CCOC(COc1ccc2cc(Br)ccc2c1)Cn1ccnc1.O=CO
InChIKey: DVAJHBMDTLCJMY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: Human CYP3A4 inhibition determined using 6b-hydroxylation of testosterone
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 375.27, ALogP 4.28, HBA 4, HBD 0, PSA 36.28, QED 0.62
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(-n2ccnc2)c(NC(=O)c2cnc(-c3ccccc3)nc2)c1
InChIKey: CWSHQIYLOHFEFL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: Human CYP3A4 inhibition determined using 6b-hydroxylation of testosterone
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 476.56, ALogP 3.61, HBA 7, HBD 1, PSA 110.08, QED 0.42
Compound (SMILES): N#Cc1ccc(-n2ccnc2)c(NC(=O)c2cnc(-c3ccccc3)nc2)c1
InChIKey: OKEDBMJLEWWRHL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: Human CYP3A4 inhibition determined using 6b-hydroxylation of testosterone
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 366.38, ALogP 3.45, HBA 6, HBD 1, PSA 96.49, QED 0.6
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)CNC2CCCN(C)C2)c1.O=CO
InChIKey: KQHQMFLSXREETG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: Human CYP3A4 inhibition determined using 6b-hydroxylation of testosterone
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 465.02, ALogP 3.18, HBA 5, HBD 2, PSA 81.75, QED 0.63
Compound (SMILES): CS(=O)(=O)c1ccc(-n2ccnc2)c(NC(=O)c2cnc(-c3ccccc3)nc2)c1
InChIKey: CCXZVZZEXQTCSK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: Human CYP3A4 inhibition determined using 6b-hydroxylation of testosterone
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 419.47, ALogP 2.99, HBA 7, HBD 1, PSA 106.84, QED 0.53
Compound (SMILES): O=C(NCCc1cnc[nH]1)c1ccc2cc(Br)ccc2c1
InChIKey: IEAFYLRKILUQOL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: Human CYP3A4 inhibition determined using 6b-hydroxylation of testosterone
Measurement: IC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 344.21, ALogP 3.3, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): CO/N=C(\C)c1ccc(-n2ccnc2)c(NC(=O)c2cnc(-c3ccccc3)nc2)c1
InChIKey: RPOKISRPDRUXOJ-LQKURTRISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: Human CYP3A4 inhibition determined using 6b-hydroxylation of testosterone
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 412.45, ALogP 3.95, HBA 7, HBD 1, PSA 94.29, QED 0.38
Compound (SMILES): O=C(NCCc1cnc[nH]1)c1cnc(-c2ccccc2)cn1
InChIKey: LWTNFEIUOJCFKQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: Human CYP3A4 inhibition determined using 6b-hydroxylation of testosterone
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 293.33, ALogP 1.84, HBA 4, HBD 2, PSA 83.56, QED 0.75
Compound (SMILES): CN(CC(O)COc1ccc2cc(Br)ccc2c1)C1CCCCC1
InChIKey: JZXBDYCABDJUSU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: Human CYP3A4 inhibition determined using 6b-hydroxylation of testosterone
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.34, ALogP 4.61, HBA 3, HBD 1, PSA 32.7, QED 0.78
Compound (SMILES): CC(C)N(C)CC(O)COc1ccc2cc(Br)ccc2c1
InChIKey: RTSPQNYEIWFBCP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: Human CYP3A4 inhibition determined using 6b-hydroxylation of testosterone
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 352.27, ALogP 3.68, HBA 3, HBD 1, PSA 32.7, QED 0.86
Compound (SMILES): CCN(Cc1cccnc1)c1cccc(-c2nc3ccccc3s2)c1
InChIKey: MKIGMPSDMNXEHJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: Human CYP3A4 inhibition determined using 6b-hydroxylation of testosterone
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 345.47, ALogP 5.38, HBA 4, HBD 0, PSA 29.02, QED 0.49
Compound (SMILES): CN1CCC(NCC(O)COc2ccc3cc(Br)ccc3c2)CC1
InChIKey: JIRODWLZHQDZBM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: DNDI: CYP Inhibition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 393.32, ALogP 3.03, HBA 4, HBD 2, PSA 44.73, QED 0.79
Compound (SMILES): O=C(C1CC1)N(Cc1cccnc1)c1cccc(-c2nc3ccccc3s2)c1
InChIKey: OXXAKVXIIVFFEV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: Human CYP3A4 inhibition determined using 6b-hydroxylation of testosterone
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 385.49, ALogP 5.3, HBA 4, HBD 0, PSA 46.09, QED 0.47
Compound (SMILES): N#Cc1ccc(-n2ccnc2)c(NC(=O)c2cnc(-c3ccccc3)s2)c1
InChIKey: SVVUFNZMTNZJNC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: Human CYP3A4 inhibition determined using 6b-hydroxylation of testosterone
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 371.43, ALogP 4.12, HBA 6, HBD 1, PSA 83.6, QED 0.58
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(-n2ccnc2)c(NC(=O)c2cnc(-c3ccccc3)s2)c1
InChIKey: URGZQOIBTDTZPA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: Human CYP3A4 inhibition determined using 6b-hydroxylation of testosterone
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 453.55, ALogP 3.5, HBA 7, HBD 1, PSA 97.19, QED 0.48
Compound (SMILES): CCS(=O)(=O)N(Cc1cccnc1)c1cccc(-c2nc3ccccc3s2)c1
InChIKey: GUGQLGOBTCENLJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: Human CYP3A4 inhibition determined using 6b-hydroxylation of testosterone
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 409.54, ALogP 4.71, HBA 5, HBD 0, PSA 63.16, QED 0.46
Compound (SMILES): CCN(Cc1cccnc1)c1cncc(-c2nc3ccccc3s2)c1
InChIKey: UJWMCTCIJSSLTI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: Human CYP3A4 inhibition determined using 6b-hydroxylation of testosterone
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 346.46, ALogP 4.78, HBA 5, HBD 0, PSA 41.91, QED 0.52
Compound (SMILES): CO/N=C(\C)c1ccc(-n2ccnc2)c(NC(=O)c2cnc(-c3ccccc3)s2)c1
InChIKey: XHNSUZALLCTOAT-CVKSISIWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: Human CYP3A4 inhibition determined using 6b-hydroxylation of testosterone
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 417.49, ALogP 4.62, HBA 7, HBD 1, PSA 81.4, QED 0.37
Compound (SMILES): CO/N=C(\C)c1ccc(-n2ccnc2)c(NC(=O)c2ccc(-c3cccs3)nc2)c1
InChIKey: VSTCTLPTEFNPSS-CVKSISIWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: Human CYP3A4 inhibition determined using 6b-hydroxylation of testosterone
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 417.49, ALogP 4.62, HBA 7, HBD 1, PSA 81.4, QED 0.37
Compound (SMILES): CO/N=C(\C)c1ccc(-n2ccnc2)c(NC(=O)c2ccc(-c3ccccc3)nc2)c1
InChIKey: RKHFQOOMHRJYJM-OGLMXYFKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: Human CYP3A4 inhibition determined using 6b-hydroxylation of testosterone
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 411.47, ALogP 4.56, HBA 6, HBD 1, PSA 81.4, QED 0.37
Compound (SMILES): CO/N=C(\C)c1ccc(-n2ccnc2)c(NC(=O)c2ccc(-c3ccccc3)cc2)c1
InChIKey: PKRLJALWWJCHMA-MTDXEUNCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: Human CYP3A4 inhibition determined using 6b-hydroxylation of testosterone
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 410.48, ALogP 5.16, HBA 5, HBD 1, PSA 68.51, QED 0.35
Compound (SMILES): CO/N=C(\C)c1ccc(-n2ccnc2)c(NC(=O)c2ccc(-c3ccccn3)s2)c1
InChIKey: OZACJYWNJRCVMB-CVKSISIWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: Human CYP3A4 inhibition determined using 6b-hydroxylation of testosterone
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 417.49, ALogP 4.62, HBA 7, HBD 1, PSA 81.4, QED 0.37
Compound (SMILES): O=C(C1CC1)N(Cc1cccnc1)c1cncc(-c2nc3ccccc3s2)c1
InChIKey: WERADNQQDSSVCI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: Human CYP3A4 inhibition determined using 6b-hydroxylation of testosterone
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 386.48, ALogP 4.7, HBA 5, HBD 0, PSA 58.98, QED 0.5
Compound (SMILES): CO/N=C(\C)c1ccc(-n2ccnc2)c(NC(=O)c2cnn(-c3ccccn3)c2)c1
InChIKey: YMGUXTBLOJPLDX-CVKSISIWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: Human CYP3A4 inhibition determined using 6b-hydroxylation of testosterone
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 401.43, ALogP 3.08, HBA 8, HBD 1, PSA 99.22, QED 0.4
Compound (SMILES): CC(=O)N(Cc1cccnc1)c1ccc(-c2nc3ccccc3s2)cc1
InChIKey: UGXFQEUACCBNIG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: Human CYP3A4 inhibition determined using 6b-hydroxylation of testosterone
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 359.45, ALogP 4.91, HBA 4, HBD 0, PSA 46.09, QED 0.52
Compound (SMILES): CCS(=O)(=O)N(Cc1cccnc1)c1cncc(-c2nc3ccccc3s2)c1
InChIKey: BHIWKCYRDRDVNP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: Human CYP3A4 inhibition determined using 6b-hydroxylation of testosterone
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 410.52, ALogP 4.11, HBA 6, HBD 0, PSA 76.05, QED 0.48
Compound (SMILES): O=C(Nc1ccccc1-n1ccnc1)c1cnc(-c2ccccc2)s1
InChIKey: QKAQPMIIFZVJKK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: Human CYP3A4 inhibition determined using 6b-hydroxylation of testosterone
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 346.42, ALogP 4.25, HBA 5, HBD 1, PSA 59.81, QED 0.6
Compound (SMILES): O=C(Nc1ccccc1-n1ccnc1)c1cnc(-c2ccccc2)nc1
InChIKey: CLRJHAXDAVPZGN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: Human CYP3A4 inhibition determined using 6b-hydroxylation of testosterone
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.37, ALogP 3.58, HBA 5, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): CCN(Cc1cccnc1)c1cc(F)cc(-c2nc3ccccc3s2)c1
InChIKey: JOJLHQJMMXWUOO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: Human CYP3A4 inhibition determined using 6b-hydroxylation of testosterone
Measurement: IC50 = 775 nM (pChEMBL 6.110000133514404)
Descriptors: MW 363.46, ALogP 5.52, HBA 4, HBD 0, PSA 29.02, QED 0.47
Compound (SMILES): O=C(C1CC1)N(Cc1cccnc1)c1cc(F)cc(-c2nc3ccccc3s2)c1
InChIKey: XWOSNQDOEDQYOA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: Human CYP3A4 inhibition determined using 6b-hydroxylation of testosterone
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 403.48, ALogP 5.44, HBA 4, HBD 0, PSA 46.09, QED 0.45
Compound (SMILES): CO/N=C(\C)c1ccc(-n2ccnc2)c(NC(=O)c2sc(-c3ccccc3)nc2C)c1
InChIKey: ZRBUGCYDIVWFQV-JFLMPSFJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: Human CYP3A4 inhibition determined using 6b-hydroxylation of testosterone
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 431.52, ALogP 4.93, HBA 7, HBD 1, PSA 81.4, QED 0.35
Compound (SMILES): Cl.NCC(=O)N(Cc1cccnc1)c1cc(F)cc(-c2nc3ccccc3s2)c1
InChIKey: TVJSHFZBWQHJFF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: Human CYP3A4 inhibition determined using 6b-hydroxylation of testosterone
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 392.46, ALogP 3.99, HBA 5, HBD 1, PSA 72.11, QED 0.56
Compound (SMILES): CCN(Cc1cccnc1)c1ccc(-c2ccc(F)cc2)cc1F
InChIKey: OPTBYDHXCQHIPH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: Human CYP3A4 inhibition determined using 6b-hydroxylation of testosterone
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 324.37, ALogP 5.05, HBA 2, HBD 0, PSA 16.13, QED 0.65
Compound (SMILES): CC(=O)N(Cc1cccnc1)c1ccc(-c2ccc(F)cc2)cc1F
InChIKey: CWZYIVSBZLEQJK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: Human CYP3A4 inhibition determined using 6b-hydroxylation of testosterone
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 338.36, ALogP 4.58, HBA 2, HBD 0, PSA 33.2, QED 0.7
Compound (SMILES): CS(=O)(=O)N(Cc1cnc[nH]1)c1ccc(-c2nc3ccccc3s2)cc1
InChIKey: FVHYOKKAMSUARF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: Human CYP3A4 inhibition determined using 6b-hydroxylation of testosterone
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 384.49, ALogP 3.65, HBA 5, HBD 1, PSA 78.95, QED 0.57
Compound (SMILES): CO/N=C(\C)c1ccc(-n2ccnc2)c(NC(=O)c2cnc(-c3ccccn3)s2)c1
InChIKey: VZAGCRQJRXHJNZ-VULFUBBASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: Human CYP3A4 inhibition determined using 6b-hydroxylation of testosterone
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 418.48, ALogP 4.01, HBA 8, HBD 1, PSA 94.29, QED 0.38
Compound (SMILES): Cc1ccc(-n2ccnc2)c(NC(=O)c2cnc(-c3ccccc3)nc2)c1
InChIKey: SKHSDXFQRUQZAG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: Human CYP3A4 inhibition determined using 6b-hydroxylation of testosterone
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.4, ALogP 3.89, HBA 5, HBD 1, PSA 72.7, QED 0.6
Compound (SMILES): CO/N=C(\C)c1ccc(-n2ccnc2)c(NC(=O)c2cnc(-c3ccccc3)cn2)c1
InChIKey: CIFZHDRCJUNMFW-LQKURTRISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: Human CYP3A4 inhibition determined using 6b-hydroxylation of testosterone
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 412.45, ALogP 3.95, HBA 7, HBD 1, PSA 94.29, QED 0.38
Compound (SMILES): Cc1ccc(-n2ccnc2)c(NC(=O)c2cnc(-c3ccccc3)s2)c1
InChIKey: IRDKASZLBXOERK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: Human CYP3A4 inhibition determined using 6b-hydroxylation of testosterone
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 360.44, ALogP 4.56, HBA 5, HBD 1, PSA 59.81, QED 0.58