lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1)B(O)O
InChIKey: SHPASZIYDMPONF-TUFLPTIASA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay
Measurement: Ki = 48.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 567.45
Compound (SMILES): CCOC(=O)CN1C(=O)C(C)Oc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21
InChIKey: UJAGELWNHJRBFJ-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P32397
Assay: Inhibition of Bacillus subtilis Protoporphyrinogen oxidase by capillary electrophoresis
Measurement: Ki = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 416.41, ALogP 2.25, HBA 6, HBD 0, PSA 93.22, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1)B(O)O
InChIKey: YGZKSOCHFGWTSF-VJANTYMQSA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay
Measurement: Ki = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 567.41
Compound (SMILES): COCCOc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1
InChIKey: ADUPISYKGONVCN-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 28430 nM (pChEMBL 4.550000190734863)
Descriptors: MW 306.34, ALogP 0.63, HBA 5, HBD 2, PSA 76.66, QED 0.36
Compound (SMILES): CCC(C#Cc1c(C)nc(N)nc1N)c1cc(OC)c(OC)c(OC)c1
InChIKey: LMNOGGWYIMBHHK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 356.43, ALogP 2.52, HBA 7, HBD 2, PSA 105.51, QED 0.79
Compound (SMILES): CCOC(=O)C(C)N1C(=O)C(C)Oc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21
InChIKey: ZTSLFICRFROITB-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P32397
Assay: Inhibition of Bacillus subtilis Protoporphyrinogen oxidase by capillary electrophoresis
Measurement: Ki = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 430.43, ALogP 2.64, HBA 6, HBD 0, PSA 93.22, QED 0.54
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl
InChIKey: DAOSRWDWMDTVAZ-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P32397
Assay: Inhibition of Bacillus subtilis Protoporphyrinogen oxidase by capillary electrophoresis
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 481.83, ALogP 5.89, HBA 3, HBD 2, PSA 78.51, QED 0.42
Compound (SMILES): COc1ccc(-c2cc(OC)cc(C(C)C#Cc3c(C)nc(N)nc3N)c2)cc1
InChIKey: SWYJGRLYDXSLBS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 388.47, ALogP 3.79, HBA 6, HBD 2, PSA 96.28, QED 0.66
Compound (SMILES): COc1ccc(OC)c(C(O)C#Cc2c(C)nc(N)nc2N)c1
InChIKey: QKQSFTLHFUZGOC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 314.35, ALogP 1.05, HBA 7, HBD 3, PSA 116.51, QED 0.72
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl
InChIKey: QVPOWHSESYDQJX-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P32397
Assay: Inhibition of Bacillus subtilis Protoporphyrinogen oxidase by capillary electrophoresis
Measurement: Ki = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 448.28, ALogP 5.52, HBA 3, HBD 2, PSA 78.51, QED 0.61
Compound (SMILES): O=C(NC(=O)c1ccc(Cl)cc1Cl)Nc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl
InChIKey: HRQVNMZTDGMVJT-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P32397
Assay: Inhibition of Bacillus subtilis Protoporphyrinogen oxidase by capillary electrophoresis
Measurement: Ki = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 510.74, ALogP 5.49, HBA 4, HBD 2, PSA 95.58, QED 0.53
Compound (SMILES): Cc1cccc(C2CN(C)CCc3c2cc(O)c(O)c3Cl)c1
InChIKey: JXMYTVOBSFOHAF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 1.93 nM (pChEMBL 8.710000038146973)
Descriptors: MW 317.82, ALogP 3.68, HBA 3, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): Cc1ccccc1C1CN(CCCc2cn(CCCN3CCN(c4ncccn4)CC3)nn2)CCc2cc(O)c(O)cc21
InChIKey: MCIVXTTWLGGWCA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 799 nM (pChEMBL 6.099999904632568)
Descriptors: MW 582.75, ALogP 3.62, HBA 10, HBD 2, PSA 106.67, QED 0.27
Compound (SMILES): COc1ccccc1N1CCN(CCCn2cc(CCCN3CCc4cc(O)c(O)cc4C(c4ccccc4C)C3)nn2)CC1
InChIKey: MPLKOFSZQUCZEC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 610.8, ALogP 4.84, HBA 9, HBD 2, PSA 90.12, QED 0.23
Compound (SMILES): Cc1ccccc1C1CN(CCCc2cn(CCCN3CCN(c4ccccc4O)CC3)nn2)CCc2cc(O)c(O)cc21
InChIKey: OMRHDIQWWVVEPC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 596.78, ALogP 4.54, HBA 9, HBD 3, PSA 101.12, QED 0.23
Compound (SMILES): Cc1cccc(C2CN(CCCc3cn(CCCN4CCN(c5ncccn5)CC4)nn3)CCc3cc(O)c(O)cc32)c1
InChIKey: LFKIBYQDTRIPSY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 963 nM (pChEMBL 6.019999980926514)
Descriptors: MW 582.75, ALogP 3.62, HBA 10, HBD 2, PSA 106.67, QED 0.27
Compound (SMILES): COc1ccc(OC)c(C(C#Cc2c(C)nc(N)nc2N)OC)c1
InChIKey: CJBZIFQRSVRAHN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 328.37, ALogP 1.71, HBA 7, HBD 2, PSA 105.51, QED 0.82
Compound (SMILES): COc1cc(-c2ccccc2)cc(C(O)C#Cc2c(C)nc(N)nc2N)c1
InChIKey: CUFQCEGEFHGSHJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 360.42, ALogP 2.71, HBA 6, HBD 3, PSA 107.28, QED 0.62
Compound (SMILES): COc1cc(-c2cc(C)cc(C)c2)cc([C@@H](C)C#Cc2c(C)nc(N)nc2N)c1
InChIKey: ATFDKOLABYIYCC-INIZCTEOSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 386.5, ALogP 4.4, HBA 5, HBD 2, PSA 87.05, QED 0.65
Compound (SMILES): COc1cc(-c2cc(C)cc(C)c2)cc([C@H](C)C#Cc2c(C)nc(N)nc2N)c1
InChIKey: ATFDKOLABYIYCC-MRXNPFEDSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 386.5, ALogP 4.4, HBA 5, HBD 2, PSA 87.05, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)N1CCOCC1)B(O)O
InChIKey: WVXUIAJSOYFHQE-VGWMRTNUSA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay
Measurement: Ki = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 546.39
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1)B(O)O
InChIKey: BDWVCTZFHYFBQT-IRGGMKSGSA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 694.64
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CO)NC(=O)OCc1ccccc1)B(O)O
InChIKey: LCUDUIPXENBYNK-IRGGMKSGSA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay
Measurement: Ki = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 694.64
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)N(C)C(=O)OCc1ccccc1)B(O)O
InChIKey: SXAPDPHNAAGKHE-IRGGMKSGSA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 694.64
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CO)N(C)C(=O)OCc1ccccc1)B(O)O
InChIKey: BQRWXVVQKXTLFG-XLIKFSOKSA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 708.66
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H](CO)N(C)C(=O)OCc1ccccc1)B(O)O
InChIKey: QGHYAXAPQBEMBQ-ZIUUJSQJSA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay
Measurement: Ki > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 722.69
Compound (SMILES): COc1ccccc1N1CCN(CCCn2cc(CCCN3CCc4cc(O)c(O)cc4C(c4cccc(C)c4)C3)nn2)CC1
InChIKey: PSLDCUMPPHBRTH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 655 nM (pChEMBL 6.179999828338623)
Descriptors: MW 610.8, ALogP 4.84, HBA 9, HBD 2, PSA 90.12, QED 0.23
Compound (SMILES): Cc1cccc(C2CN(CCCc3cn(CCCN4CCN(c5nsc6ccccc56)CC4)nn3)CCc3cc(O)c(O)cc32)c1
InChIKey: DQLPWXJRZDXPLZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 637.85, ALogP 5.44, HBA 10, HBD 2, PSA 93.78, QED 0.2
Compound (SMILES): COc1ccccc1N1CCN(CCCn2cc(CN3CCc4cc(O)c(O)cc4C(c4cccc(C)c4)C3)nn2)CC1
InChIKey: QKQZLLMKRBCXLQ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 582.75, ALogP 4.41, HBA 9, HBD 2, PSA 90.12, QED 0.28
Compound (SMILES): COc1ccccc1N1CCN(CCCn2cc(CCCCN3CCc4cc(O)c(O)cc4C(c4cccc(C)c4)C3)nn2)CC1
InChIKey: JQGRSOUGXXQUQI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 624.83, ALogP 5.23, HBA 9, HBD 2, PSA 90.12, QED 0.16
Compound (SMILES): COc1ccccc1N1CCN(CCCc2cn(CCCN3CCc4cc(O)c(O)cc4C(c4ccccc4C)C3)nn2)CC1
InChIKey: ACWOUFNDQFUXQN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 551 nM (pChEMBL 6.260000228881836)
Descriptors: MW 610.8, ALogP 4.84, HBA 9, HBD 2, PSA 90.12, QED 0.23
Compound (SMILES): CCN(CC)CCCc1cn(CCCN2CCN(c3ccccc3OC)CC2)nn1
InChIKey: INHFXGOWFBWHGH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 414.6, ALogP 2.77, HBA 7, HBD 0, PSA 49.66, QED 0.53
Compound (SMILES): COc1cc(C(C#Cc2c(C)nc(N)nc2N)C(C)C)cc(OC)c1OC
InChIKey: OHPJUBBWTNCBPF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 370.45, ALogP 2.77, HBA 7, HBD 2, PSA 105.51, QED 0.78
Compound (SMILES): COc1cc(CC#Cc2c(C)nc(N)nc2N)cc(-c2c(C)cccc2C)c1
InChIKey: ZPKUFQIPDAOKAE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 372.47, ALogP 3.84, HBA 5, HBD 2, PSA 87.05, QED 0.68
Compound (SMILES): O=C(NC(=O)c1c(F)cccc1Cl)Nc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl
InChIKey: SKCWEBYHDUBMLW-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P32397
Assay: Inhibition of Bacillus subtilis Protoporphyrinogen oxidase by capillary electrophoresis
Measurement: Ki = 8.318 nM (pChEMBL 8.079999923706055)
Descriptors: MW 494.28, ALogP 4.98, HBA 4, HBD 2, PSA 95.58, QED 0.59
Compound (SMILES): O=C(NC(=O)c1c(Cl)cccc1Cl)Nc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl
InChIKey: NJHJIWWOSACIMV-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P32397
Assay: Inhibition of Bacillus subtilis Protoporphyrinogen oxidase by capillary electrophoresis
Measurement: Ki = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 510.74, ALogP 5.49, HBA 4, HBD 2, PSA 95.58, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1)B(O)O
InChIKey: RGXBROOXIQZKAP-LROMGURASA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 680.61
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)CC(C)C
InChIKey: HFWNSMPNJURPFI-IRGGMKSGSA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 664.8, ALogP -0.23, HBA 10, HBD 8, PSA 238.28, QED 0.06
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)CC(C)C
InChIKey: LQGMEJWARZCAQA-LROMGURASA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 650.77, ALogP -0.62, HBA 10, HBD 8, PSA 238.28, QED 0.06
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1
InChIKey: QIGWUJODMNFCOG-IRGGMKSGSA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 664.8, ALogP -0.37, HBA 10, HBD 8, PSA 238.28, QED 0.06
Compound (SMILES): COCCOc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1
InChIKey: FHBLGSDSYQCHSQ-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 75420 nM (pChEMBL 4.119999885559082)
Descriptors: MW 290.28, ALogP 0.46, HBA 5, HBD 2, PSA 93.73, QED 0.47
Compound (SMILES): COCCOCCOc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1
InChIKey: XBCNMHOSOSSHDH-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 34200 nM (pChEMBL 4.46999979019165)
Descriptors: MW 350.4, ALogP 0.64, HBA 6, HBD 2, PSA 85.89, QED 0.31
Compound (SMILES): COc1cc(-c2ccc(C)cc2)cc(C(C)C#Cc2c(C)nc(N)nc2N)c1
InChIKey: QVXYJVHNRPNRJL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Streptococcus pyogenes
UniProt: J7IFZ2
Assay: Enzyme Inhibition Assay: Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aureus and S. pyogenes inhibition, and evaluated for mammalian cell toxicity.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 372.47, ALogP 4.09, HBA 5, HBD 2, PSA 87.05, QED 0.68
Compound (SMILES): CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(OC)c(OC)c(OC)c1
InChIKey: HZBOJNZTLUQBRI-NSHDSACASA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 356.43, ALogP 2.38, HBA 7, HBD 2, PSA 105.51, QED 0.79
Compound (SMILES): CCc1nc(N)nc(N)c1C#C[C@@H](C)c1cc(OC)c(OC)c(OC)c1
InChIKey: HZBOJNZTLUQBRI-LLVKDONJSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 356.43, ALogP 2.38, HBA 7, HBD 2, PSA 105.51, QED 0.79
Compound (SMILES): CCOC(=O)C(C)N1C(=O)COc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21
InChIKey: FHRYYSIAHVWLAU-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P32397
Assay: Inhibition of Bacillus subtilis Protoporphyrinogen oxidase by capillary electrophoresis
Measurement: Ki = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 416.41, ALogP 2.25, HBA 6, HBD 0, PSA 93.22, QED 0.55
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1
InChIKey: ZBYPLXUXKZHLAR-IIZANFQQSA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay
Measurement: Ki = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 698.82, ALogP -0.18, HBA 10, HBD 8, PSA 238.28, QED 0.06
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](CC[S+](C)[O-])NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1
InChIKey: UIYNVVGTTDDMKF-KKOQIOIGSA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay
Measurement: Ki = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 698.84, ALogP -1.65, HBA 11, HBD 8, PSA 261.34, QED 0.04
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1
InChIKey: IXQCZIVLSOBMOY-BJNPORTCSA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay
Measurement: Ki = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 714.82, ALogP -0.47, HBA 11, HBD 9, PSA 258.51, QED 0.06
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)CC(C)C
InChIKey: QEJAMLVVDGMWQC-LROMGURASA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay
Measurement: Ki = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 682.84, ALogP -0.67, HBA 11, HBD 8, PSA 238.28, QED 0.05
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](Cc1ncc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1
InChIKey: QNPQSPPSEIMSIG-LROMGURASA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay
Measurement: Ki = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 688.78, ALogP -1.45, HBA 11, HBD 9, PSA 266.96, QED 0.05
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1
InChIKey: WEDPWLJTYAGAHN-KEOOTSPTSA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay
Measurement: Ki = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 679.77, ALogP -2.16, HBA 11, HBD 9, PSA 281.37, QED 0.04
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](CCO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1
InChIKey: GZPVFHGECDXTSN-KEOOTSPTSA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay
Measurement: Ki = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 652.75, ALogP -2.04, HBA 11, HBD 9, PSA 258.51, QED 0.05
Compound (SMILES): CC[C@H](C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)CC(C)C
InChIKey: RHLPMGNHGCJBTH-LSXSSXCESA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay
Measurement: Ki = 37.4 nM (pChEMBL 7.429999828338623)
Descriptors: MW 678.83, ALogP 0.02, HBA 10, HBD 8, PSA 238.28, QED 0.06
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1
InChIKey: UXYLBEGTVJJYSN-LSBAASHUSA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay
Measurement: Ki = 41.9 nM (pChEMBL 7.380000114440918)
Descriptors: MW 665.75, ALogP -2.55, HBA 11, HBD 9, PSA 281.37, QED 0.05
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)CN(C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: WYZCLWSCHYHJDB-AMEOFWRWSA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay
Measurement: Ki > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 684.79, ALogP 0.13, HBA 10, HBD 7, PSA 229.49, QED 0.07
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](CSC(C)(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1
InChIKey: KVCGSODJLXBJDZ-IRGGMKSGSA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay
Measurement: Ki > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 710.9, ALogP 0.11, HBA 11, HBD 8, PSA 238.28, QED 0.06
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1
InChIKey: SOXWCWMBXJAUPH-IRGGMKSGSA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay
Measurement: Ki > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 679.82, ALogP -1.29, HBA 11, HBD 9, PSA 264.3, QED 0.05
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](C)N(C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1)C1CCCCC1
InChIKey: WCPLSZJWGZVWDQ-RKHRJCDKSA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay
Measurement: Ki > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 704.87, ALogP 0.64, HBA 10, HBD 7, PSA 229.49, QED 0.07
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1
InChIKey: AVMAZQCOCYIMPF-LSBAASHUSA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay
Measurement: Ki > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 638.72, ALogP -2.43, HBA 11, HBD 9, PSA 258.51, QED 0.05
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1)C(C)C
InChIKey: JSEKIGWIXFIRFS-LROMGURASA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay
Measurement: Ki > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 650.77, ALogP -0.76, HBA 10, HBD 8, PSA 238.28, QED 0.06
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1)[C@@H](C)O
InChIKey: PSYPBNCQLKHGEM-GFGQVAFXSA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 652.75, ALogP -2.04, HBA 11, HBD 9, PSA 258.51, QED 0.05
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1
InChIKey: VSIWRHTUMVMJTL-DUSBTPNUSA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 622.72, ALogP -1.4, HBA 10, HBD 8, PSA 238.28, QED 0.06
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](C)N(C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1)c1ccc2ccccc2c1
InChIKey: YQDJKWQHMVCSNF-YCBOQRNWSA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 748.88, ALogP 1.67, HBA 10, HBD 7, PSA 229.49, QED 0.06
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1
InChIKey: DEOGRAGWCZVJER-IIZANFQQSA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 777.71, ALogP 0.58, HBA 10, HBD 8, PSA 238.28, QED 0.06
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1
InChIKey: WESHKWWFKGVBRE-LROMGURASA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 648.76, ALogP -0.91, HBA 10, HBD 7, PSA 229.49, QED 0.07
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1
InChIKey: CRPOUQFDPJKSGG-MLCQCVOFSA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 608.69, ALogP -1.79, HBA 10, HBD 8, PSA 238.28, QED 0.06
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1
InChIKey: UXCWHLMMMWGWOM-LSBAASHUSA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 666.73, ALogP -1.95, HBA 11, HBD 9, PSA 275.58, QED 0.05
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1
InChIKey: OADXDHOINUNIQI-KEOOTSPTSA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 680.76, ALogP -1.56, HBA 11, HBD 9, PSA 275.58, QED 0.05
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1
InChIKey: HFFBSKSJRREAQY-KEOOTSPTSA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 664.76, ALogP -1.24, HBA 10, HBD 8, PSA 255.35, QED 0.07
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CC(C)C
InChIKey: NKFAJNZSNDCNPK-LROMGURASA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 667.83, ALogP 0.25, HBA 10, HBD 7, PSA 212.26, QED 0.09
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1
InChIKey: OUUDKABPLUARTQ-KEOOTSPTSA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 637.73, ALogP -1.12, HBA 10, HBD 8, PSA 232.49, QED 0.08
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1)C1CCCCC1
InChIKey: HNQHHBYTWXPSOM-RKHRJCDKSA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay
Measurement: Ki = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 689.85, ALogP 1.56, HBA 9, HBD 6, PSA 203.47, QED 0.12
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1
InChIKey: UIHNZPFBYMBPPF-LSBAASHUSA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 650.73, ALogP -1.63, HBA 10, HBD 8, PSA 255.35, QED 0.07
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1
InChIKey: UQTHWEZMENLQHB-LSBAASHUSA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay
Measurement: Ki = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 623.7, ALogP -1.51, HBA 10, HBD 8, PSA 232.49, QED 0.08
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC[S+](C)[O-])NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1
InChIKey: IRGYAWFSRNHKMR-LQWNIRGESA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay
Measurement: Ki = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 683.83, ALogP -0.74, HBA 10, HBD 7, PSA 235.32, QED 0.06
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1)[C@@H](C)O
InChIKey: KYQCMXLNIQQQEV-GFGQVAFXSA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay
Measurement: Ki = 43.8 nM (pChEMBL 7.360000133514404)
Descriptors: MW 637.73, ALogP -1.12, HBA 10, HBD 8, PSA 232.49, QED 0.09
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1
InChIKey: KOKSMJUYQDLPCF-DUSBTPNUSA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 607.71, ALogP -0.48, HBA 9, HBD 7, PSA 212.26, QED 0.11
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1
InChIKey: XGHQIECHLCDNTJ-LROMGURASA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 633.74, ALogP 0, HBA 9, HBD 6, PSA 203.47, QED 0.13
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1
InChIKey: FAOCDUKAEDZXAW-MLCQCVOFSA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 593.68, ALogP -0.87, HBA 9, HBD 7, PSA 212.26, QED 0.11
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1
InChIKey: OIXYBRCMYYUAGO-KEOOTSPTSA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 665.74, ALogP -0.64, HBA 10, HBD 8, PSA 249.56, QED 0.08
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1
InChIKey: AGBGJIHXDHACED-LSBAASHUSA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 651.71, ALogP -1.03, HBA 10, HBD 8, PSA 249.56, QED 0.08
Compound (SMILES): COc1ccc(OC)c(C(C)C#Cc2c(C)nc(N)nc2N)c1
InChIKey: SNSXAUHNYLILPV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 312.37, ALogP 2.12, HBA 6, HBD 2, PSA 96.28, QED 0.84
Compound (SMILES): C#CCN1C(=O)C(C)Oc2cc(F)c(N3C(=O)c4cccc(F)c4C3=O)cc21
InChIKey: PFNYMAVCRGETEG-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P32397
Assay: Inhibition of Bacillus subtilis Protoporphyrinogen oxidase by capillary electrophoresis
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 382.32, ALogP 2.51, HBA 4, HBD 0, PSA 66.92, QED 0.59
Compound (SMILES): O=C(NC(=O)c1ccccc1)Nc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl
InChIKey: RQBPWGGAZDEJNE-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P32397
Assay: Inhibition of Bacillus subtilis Protoporphyrinogen oxidase by capillary electrophoresis
Measurement: Ki = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 441.85, ALogP 4.18, HBA 4, HBD 2, PSA 95.58, QED 0.7
Compound (SMILES): CCCCOCCOc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1
InChIKey: COEJKYZUNRKJAR-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 45450 nM (pChEMBL 4.340000152587891)
Descriptors: MW 332.36, ALogP 1.63, HBA 5, HBD 2, PSA 93.73, QED 0.43
Compound (SMILES): COCCCCOc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1
InChIKey: YYZVIEAFSURTQG-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 77800 nM (pChEMBL 4.110000133514404)
Descriptors: MW 334.4, ALogP 1.41, HBA 5, HBD 2, PSA 76.66, QED 0.34
Compound (SMILES): COc1cc(-c2cc(C)cc(C)c2)cc(C(C)C#Cc2c(C)nc(N)nc2N)c1
InChIKey: ATFDKOLABYIYCC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 386.5, ALogP 4.4, HBA 5, HBD 2, PSA 87.05, QED 0.65
Compound (SMILES): COc1cc(-c2ccc(C)cc2)cc([C@@H](C)C#Cc2c(C)nc(N)nc2N)c1
InChIKey: QVXYJVHNRPNRJL-HNNXBMFYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 372.47, ALogP 4.09, HBA 5, HBD 2, PSA 87.05, QED 0.68
Compound (SMILES): C#CCN1C(=O)COc2cc(F)c(N3C(=O)c4ccccc4C3=O)cc21
InChIKey: YKHVDPLCPFTZIL-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P32397
Assay: Inhibition of Bacillus subtilis Protoporphyrinogen oxidase by capillary electrophoresis
Measurement: Ki = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 350.31, ALogP 1.98, HBA 4, HBD 0, PSA 66.92, QED 0.61
Compound (SMILES): O=C(NC(=O)c1cccc(OC(F)(F)F)c1)Nc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl
InChIKey: HMNZBPOXXZYLMD-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P32397
Assay: Inhibition of Bacillus subtilis Protoporphyrinogen oxidase by capillary electrophoresis
Measurement: Ki = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 525.84, ALogP 5.08, HBA 5, HBD 2, PSA 104.81, QED 0.43
Compound (SMILES): O=C(NC(=O)c1ccccc1)Nc1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Cl
InChIKey: QWIRDKXGLCKBJA-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P32397
Assay: Inhibition of Bacillus subtilis Protoporphyrinogen oxidase by capillary electrophoresis
Measurement: Ki = 6165.95 nM (pChEMBL 5.210000038146973)
Descriptors: MW 423.86, ALogP 4.05, HBA 4, HBD 2, PSA 95.58, QED 0.73
Compound (SMILES): COc1cc(-c2ccc(C(C)(C)C)cc2)cc(C(C)C#Cc2c(C)nc(N)nc2N)c1
InChIKey: AOJOORYEHDDWCH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 414.55, ALogP 5.08, HBA 5, HBD 2, PSA 87.05, QED 0.58
Compound (SMILES): COc1cc(-c2ccc(C)cc2)cc([C@H](C)C#Cc2c(C)nc(N)nc2N)c1
InChIKey: QVXYJVHNRPNRJL-OAHLLOKOSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 372.47, ALogP 4.09, HBA 5, HBD 2, PSA 87.05, QED 0.68
Compound (SMILES): COc1cc([C@@H](C)C#Cc2c(C)nc(N)nc2N)ccc1-c1ccccc1C
InChIKey: GWGFEUVZNZOACY-AWEZNQCLSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 372.47, ALogP 4.09, HBA 5, HBD 2, PSA 87.05, QED 0.68
Compound (SMILES): CC(C)(CCl)C(=O)Nc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl
InChIKey: CEOHODQTNGRZFA-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P32397
Assay: Inhibition of Bacillus subtilis Protoporphyrinogen oxidase by capillary electrophoresis
Measurement: Ki = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 413.28, ALogP 4.43, HBA 3, HBD 1, PSA 66.48, QED 0.59
Compound (SMILES): COc1cc([C@H](C)C#Cc2c(C)nc(N)nc2N)ccc1-c1ccccc1C
InChIKey: GWGFEUVZNZOACY-CQSZACIVSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 372.47, ALogP 4.09, HBA 5, HBD 2, PSA 87.05, QED 0.68
Compound (SMILES): COc1ccc(-c2cc(OC)cc([C@@H](C)C#Cc3c(C)nc(N)nc3N)c2)cc1
InChIKey: SWYJGRLYDXSLBS-AWEZNQCLSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 388.47, ALogP 3.79, HBA 6, HBD 2, PSA 96.28, QED 0.66
Compound (SMILES): CCOC(=O)C(c1ccccc1)N1C(=O)C(C)Oc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21
InChIKey: DUXLSADCCOAKMD-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P32397
Assay: Inhibition of Bacillus subtilis Protoporphyrinogen oxidase by capillary electrophoresis
Measurement: Ki = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 492.5, ALogP 3.99, HBA 6, HBD 0, PSA 93.22, QED 0.46
Compound (SMILES): COC(=O)CN1C(=O)C(C)Oc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21
InChIKey: UAXBLDOAGNSCAS-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P32397
Assay: Inhibition of Bacillus subtilis Protoporphyrinogen oxidase by capillary electrophoresis
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 402.38, ALogP 1.86, HBA 6, HBD 0, PSA 93.22, QED 0.57
Compound (SMILES): CCc1nc(N)nc(N)c1C#CC(C)c1cc(OC)c(OC)c(OC)c1
InChIKey: HZBOJNZTLUQBRI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 356.43, ALogP 2.38, HBA 7, HBD 2, PSA 105.51, QED 0.79
Compound (SMILES): CC(C)N(C(=O)Nc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl)C(C)C
InChIKey: FVOZYOFOTVBWAW-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P32397
Assay: Inhibition of Bacillus subtilis Protoporphyrinogen oxidase by capillary electrophoresis
Measurement: Ki = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 421.9, ALogP 4.87, HBA 3, HBD 1, PSA 69.72, QED 0.7
Compound (SMILES): COc1ccc(-c2cc(OC)cc([C@H](C)C#Cc3c(C)nc(N)nc3N)c2)cc1
InChIKey: SWYJGRLYDXSLBS-CQSZACIVSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 388.47, ALogP 3.79, HBA 6, HBD 2, PSA 96.28, QED 0.66
Compound (SMILES): COc1cc([C@@H](C)C#Cc2c(C)nc(N)nc2N)ccc1-c1c(C)cccc1C
InChIKey: NUZPENCTXJLJCY-AWEZNQCLSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 386.5, ALogP 4.4, HBA 5, HBD 2, PSA 87.05, QED 0.65
Compound (SMILES): C#CCN1C(=O)COc2cc(F)c(N3C(=O)c4ccc(C)cc4C3=O)cc21
InChIKey: MVMWYLQRRYQZNK-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P32397
Assay: Inhibition of Bacillus subtilis Protoporphyrinogen oxidase by capillary electrophoresis
Measurement: Ki = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 364.33, ALogP 2.29, HBA 4, HBD 0, PSA 66.92, QED 0.61
Compound (SMILES): C#CCN1C(=O)C(C)Oc2cc(F)c(N3C(=O)c4ccc(C)cc4C3=O)cc21
InChIKey: YGGFBJKJOQHWKO-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P32397
Assay: Inhibition of Bacillus subtilis Protoporphyrinogen oxidase by capillary electrophoresis
Measurement: Ki = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 378.36, ALogP 2.68, HBA 4, HBD 0, PSA 66.92, QED 0.6
Compound (SMILES): COC(=O)C(C)N1C(=O)C(C)Oc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21
InChIKey: LJNRQACXQCOXLE-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P32397
Assay: Inhibition of Bacillus subtilis Protoporphyrinogen oxidase by capillary electrophoresis
Measurement: Ki = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 416.41, ALogP 2.24, HBA 6, HBD 0, PSA 93.22, QED 0.55
Compound (SMILES): CCC(C(=O)OC)N1C(=O)COc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21
InChIKey: RDCOWBIDDUCJOO-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P32397
Assay: Inhibition of Bacillus subtilis Protoporphyrinogen oxidase by capillary electrophoresis
Measurement: Ki = 8.128 nM (pChEMBL 8.09000015258789)
Descriptors: MW 416.41, ALogP 2.25, HBA 6, HBD 0, PSA 93.22, QED 0.55
Compound (SMILES): CCCN(CCC)C(=O)Nc1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Cl
InChIKey: JMXZYVMVPNAQRX-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P32397
Assay: Inhibition of Bacillus subtilis Protoporphyrinogen oxidase by capillary electrophoresis
Measurement: Ki = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 403.91, ALogP 4.74, HBA 3, HBD 1, PSA 69.72, QED 0.7