lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1/C=C/C(F)(F)F
InChIKey: GUYOIQPPMMTUIR-PIXDULNESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Competitive inhibition of thymidylate synthetase (unknown origin) in presence of 5,10-methylenetetrahydrofolate
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 402.22, ALogP -0.13, HBA 7, HBD 4, PSA 151.08, QED 0.5
Compound (SMILES): CCN(CCCl)Cc1cccc(C)c1.Cl
InChIKey: JGTBYHYEHBKXSN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine reuptake at DAT in Sprague-Dawley rat brain striatal synaptosomes incubated for 5 mins prior to [3H]dopamine addition measured after 3 mins by scintillation counting analysis
Measurement: IC50 = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 211.74, ALogP 3.06, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): CCN(CCCl)Cc1ccc(C)cc1.Cl
InChIKey: RQOZCYAXLCLQEU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine reuptake at DAT in Sprague-Dawley rat brain striatal synaptosomes incubated for 5 mins prior to [3H]dopamine addition measured after 3 mins by scintillation counting analysis
Measurement: IC50 = 78400 nM (pChEMBL 4.110000133514404)
Descriptors: MW 211.74, ALogP 3.06, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc2cc(C(F)(F)F)ccc12
InChIKey: QBYPVSPDWKEXRG-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Binding affinity to C-terminal Influenza A virus Polymerase acidic protein assessed as dissociation constant by MST assay
Measurement: Kd = 8360 nM (pChEMBL 5.079999923706055)
Descriptors: MW 332.28, ALogP 4.7, HBA 3, HBD 2, PSA 62.22, QED 0.73
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CC(C)(C)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: IZIWNJRAVSDMFB-VNHOCEMUSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at oxytocin receptor (unknown origin) assessed as inhibition of agonist-induced oxytocic response
Measurement: Kd = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 1020.25
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CC(C)(C)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: JJMKMIOJYPTECZ-QYUOUNJVSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Antagonist activity at oxytocin receptor in rat uterus pretreated with diethylstilbestrol compound treated 1 min prior to oxytocin addition
Measurement: Kd = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 993.22, ALogP -1.65, HBA 14, HBD 11, PSA 350.65, QED 0.09
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CC(CC)(CC)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: ORCMOWGQBHLIHI-IHJZLXGESA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at oxytocin receptor (unknown origin) assessed as inhibition of agonist-induced oxytocic response
Measurement: Kd = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 1048.3
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CC(CC)(CC)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: STXDEOKBJBCRIS-YVIOIPOTSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Antagonist activity at oxytocin receptor in rat uterus pretreated with diethylstilbestrol compound treated 1 min prior to oxytocin addition
Measurement: Kd = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1021.27
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CC2(CCCCC2)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: XVHKLYUECKAVIL-SZQHDTAUSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Antagonist activity at oxytocin receptor in rat uterus by Schild's method in absence of Mg2+
Measurement: Kd = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 1060.31
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CC2(CCCCC2)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: ZAENIBJZBCHIPP-UXUYCSAZSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Antagonist activity at oxytocin receptor in rat uterus pretreated with diethylstilbestrol compound treated 1 min prior to oxytocin addition
Measurement: Kd = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 1033.28
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CC(C)(C)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: BSYMJBOYGSOMOO-DTRKZRJBSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Antagonist activity at oxytocin receptor in rat uterus pretreated with diethylstilbestrol compound treated 1 min prior to oxytocin addition
Measurement: Kd = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 1034.27
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CC(C)(C)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: ZXHAQJSRGRIXJY-NJKKOLJHSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Antagonist activity at oxytocin receptor in rat uterus pretreated with diethylstilbestrol compound treated 1 min prior to oxytocin addition
Measurement: Kd = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1007.25
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)NC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: NWNAUIOVNROLRB-VNHOCEMUSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Antagonist activity at oxytocin receptor in rat uterus pretreated with diethylstilbestrol compound treated 1 min prior to oxytocin addition
Measurement: Kd = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 1049.24
Compound (SMILES): COc1ccc(C[C@@H]2NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChIKey: SBEJNRRJIUNGOZ-DZCXQCEKSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Antagonist activity at oxytocin receptor in rat uterus pretreated with diethylstilbestrol compound treated 1 min prior to oxytocin addition
Measurement: Kd = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 1098.28
Compound (SMILES): CCC(=O)NCC(O)[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O
InChIKey: UDAAGGBHMPKSGQ-VCZYFZCGSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Cricetulus griseus
UniProt: P09768
Assay: Competitive inhibition of thymidine kinase in BHK21 (C13) cells using thymidine as substrate assessed as formation of TMP by Lineweaver-Burk plot analysis
Measurement: Ki = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 327.34, ALogP -1.62, HBA 7, HBD 4, PSA 133.65, QED 0.51
Compound (SMILES): CCS[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO
InChIKey: ZWPXGLDYWMZUND-KXUCPTDWSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Cricetulus griseus
UniProt: P09768
Assay: Competitive inhibition of thymidine kinase in BHK21 (C13) cells using thymidine as substrate assessed as formation of TMP by Lineweaver-Burk plot analysis
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 286.35, ALogP 0.25, HBA 6, HBD 2, PSA 84.32, QED 0.83
Compound (SMILES): COc1cccc(-c2cc(=O)c3ccc4ccccc4c3o2)c1
InChIKey: PGRWDFOTLBQRCE-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 35 mins by fluorometry
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 302.33, ALogP 4.62, HBA 3, HBD 0, PSA 39.44, QED 0.51
Compound (SMILES): O=c1cc(-c2ccc3ccccc3c2)oc2c1ccc1ccccc12
InChIKey: BJHHUCWIZYTCMY-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 35 mins by fluorometry
Measurement: IC50 = 48.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 322.36, ALogP 5.77, HBA 2, HBD 0, PSA 30.21, QED 0.37
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CCP(=O)(O)O)O2)cc1F
InChIKey: AVQMCZOTCNTEPR-XLPZGREQSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of Lactobacillus casei thymidylate synthetase using dUMP as substrate preincubated for 20 mins followed by substrate addition
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 324.2, ALogP -1.11, HBA 6, HBD 4, PSA 141.85, QED 0.51
Compound (SMILES): Br.CC1(C)NCCc2cc(O)c(O)cc21
InChIKey: SUXMZSNGMKAISM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Gallus gallus
UniProt: P36196
Assay: Inhibition of acetylcholine esterase in chicken biventer cervicis muscle assessed as rate of acetylcholine hydrolysis by Ellman's method
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 193.25, ALogP 1.48, HBA 3, HBD 3, PSA 52.49, QED 0.55
Compound (SMILES): Nc1ncn(Cc2cccc(Cl)c2)c2ncnc1-2
InChIKey: KCIXDRHBFJHHHV-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of recombinant human LMPTP-A using OMFP or pNPP as substrate by fluorescence assay
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 259.7, ALogP 2.06, HBA 5, HBD 1, PSA 69.62, QED 0.76
Compound (SMILES): Nc1ncn(Cc2ccc(Cl)cc2)c2ncnc1-2
InChIKey: KGWAEWVHBHIJKP-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of recombinant human LMPTP-A using OMFP or pNPP as substrate by fluorescence assay
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 259.7, ALogP 2.06, HBA 5, HBD 1, PSA 69.62, QED 0.76
Compound (SMILES): CC(C)NCC(O)COc1ccc2[nH]cnc2c1
InChIKey: OGDPAKNSPMBCOT-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Competitive antagonist activity at beta-1 adrenergic receptor in guinea pig assessed as inhibition of isoproterenol-induced atrial contractile force
Measurement: Kd = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 249.31, ALogP 1.3, HBA 4, HBD 3, PSA 70.17, QED 0.72
Compound (SMILES): CC(C)NCC(O)COc1cccc2[nH]cnc12
InChIKey: QNMDRPAWNOJQTC-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Competitive antagonist activity at beta-1 adrenergic receptor in guinea pig assessed as inhibition of isoproterenol-induced atrial contractile force
Measurement: Kd = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 249.31, ALogP 1.3, HBA 4, HBD 3, PSA 70.17, QED 0.72
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1/C=C/C(F)(F)F
InChIKey: GUYOIQPPMMTUIR-PIXDULNESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Binding affinity to thymidylate synthetase (unknown origin)
Measurement: Kd = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 402.22, ALogP -0.13, HBA 7, HBD 4, PSA 151.08, QED 0.5
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc2cc(C(F)(F)F)ccc12
InChIKey: QBYPVSPDWKEXRG-UHFFFAOYSA-N
Target: Nucleoprotein (SINGLE PROTEIN), Influenza A virus (strain A/Wilson-Smith/1933 H1N1)
UniProt: P15682
Assay: Binding affinity to Influenza A virus Nucleoprotein assessed as dissociation constant by MST assay
Measurement: Kd = 20380 nM (pChEMBL 4.690000057220459)
Descriptors: MW 332.28, ALogP 4.7, HBA 3, HBD 2, PSA 62.22, QED 0.73
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CC(C)(C)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: IZIWNJRAVSDMFB-VNHOCEMUSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Antagonist activity at oxytocin receptor in rat uterus by Schild's method in absence of Mg2+
Measurement: Kd = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 1020.25
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CC(C)(C)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: JJMKMIOJYPTECZ-QYUOUNJVSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Antagonist activity at oxytocin receptor in rat uterus pretreated with diethylstilbestrol compound treated 1 min prior to oxytocin addition in presence of 0.5 mM Mg2+
Measurement: Kd = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 993.22, ALogP -1.65, HBA 14, HBD 11, PSA 350.65, QED 0.09
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CC(CC)(CC)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: ORCMOWGQBHLIHI-IHJZLXGESA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Antagonist activity at oxytocin receptor in rat uterus pretreated with diethylstilbestrol compound treated 1 min prior to oxytocin addition
Measurement: Kd = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 1048.3
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CC(CC)(CC)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: STXDEOKBJBCRIS-YVIOIPOTSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Antagonist activity at oxytocin receptor in rat uterus pretreated with diethylstilbestrol compound treated 1 min prior to oxytocin addition in presence of 0.5 mM Mg2+
Measurement: Kd = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 1021.27
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CC2(CCCCC2)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: XVHKLYUECKAVIL-SZQHDTAUSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Antagonist activity at oxytocin receptor in rat uterus by average effective molar concentration based analysis
Measurement: Kd = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 1060.31
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CC2(CCCCC2)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: ZAENIBJZBCHIPP-UXUYCSAZSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Antagonist activity at oxytocin receptor in rat uterus pretreated with diethylstilbestrol compound treated 1 min prior to oxytocin addition in presence of 0.5 mM Mg2+
Measurement: Kd = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 1033.28
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CC(C)(C)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: BSYMJBOYGSOMOO-DTRKZRJBSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Antagonist activity at oxytocin receptor in rat uterus pretreated with diethylstilbestrol compound treated 1 min prior to oxytocin addition in presence of 0.5 mM Mg2+
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1034.27
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CC(C)(C)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: ZXHAQJSRGRIXJY-NJKKOLJHSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Antagonist activity at oxytocin receptor in rat uterus pretreated with diethylstilbestrol compound treated 1 min prior to oxytocin addition in presence of 0.5 mM Mg2+
Measurement: Kd = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 1007.25
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)NC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: NWNAUIOVNROLRB-VNHOCEMUSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Antagonist activity at oxytocin receptor in rat uterus pretreated with diethylstilbestrol compound treated 1 min prior to oxytocin addition in presence of 0.5 mM Mg2+
Measurement: Kd = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 1049.24
Compound (SMILES): COc1cccc(-c2cc(=O)c3ccc4ccccc4c3o2)c1
InChIKey: PGRWDFOTLBQRCE-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 15 mins by fluorometry
Measurement: IC50 = 35.8 nM (pChEMBL 7.449999809265137)
Descriptors: MW 302.33, ALogP 4.62, HBA 3, HBD 0, PSA 39.44, QED 0.51
Compound (SMILES): O=c1cc(-c2ccc3ccccc3c2)oc2c1ccc1ccccc12
InChIKey: BJHHUCWIZYTCMY-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 15 mins by fluorometry
Measurement: IC50 = 46.4 nM (pChEMBL 7.329999923706055)
Descriptors: MW 322.36, ALogP 5.77, HBA 2, HBD 0, PSA 30.21, QED 0.37
Compound (SMILES): CC(C)NCC(O)COc1ccc2[nH]cnc2c1
InChIKey: OGDPAKNSPMBCOT-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Competitive antagonist activity at beta-2 adrenergic receptor in guinea pig assessed as inhibition of isoproterenol-induced tracheal relaxation
Measurement: Kd = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 249.31, ALogP 1.3, HBA 4, HBD 3, PSA 70.17, QED 0.72
Compound (SMILES): CC(C)NCC(O)COc1cccc2[nH]cnc12
InChIKey: QNMDRPAWNOJQTC-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Competitive antagonist activity at beta-2 adrenergic receptor in guinea pig assessed as inhibition of isoproterenol-induced tracheal relaxation
Measurement: Kd = 2.291 nM (pChEMBL 8.640000343322754)
Descriptors: MW 249.31, ALogP 1.3, HBA 4, HBD 3, PSA 70.17, QED 0.72
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CC(C)(C)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: IZIWNJRAVSDMFB-VNHOCEMUSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Antagonist activity at oxytocin receptor in rat uterus by average effective molar concentration based analysis
Measurement: Kd = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 1020.25
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CC(C)(C)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: JJMKMIOJYPTECZ-QYUOUNJVSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Antagonist activity at oxytocin receptor in rat assessed as inhibition of agonist-induced oxytocic response
Measurement: Kd = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 993.22, ALogP -1.65, HBA 14, HBD 11, PSA 350.65, QED 0.09
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CC(CC)(CC)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: ORCMOWGQBHLIHI-IHJZLXGESA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Antagonist activity at oxytocin receptor in rat uterus pretreated with diethylstilbestrol compound treated 1 min prior to oxytocin addition in presence of 0.5 mM Mg2+
Measurement: Kd = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 1048.3
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CC2(CCCCC2)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: XVHKLYUECKAVIL-SZQHDTAUSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Antagonist activity at oxytocin receptor in rat uterus pretreated with diethylstilbestrol compound treated 1 min prior to oxytocin addition
Measurement: Kd = 24.55 nM (pChEMBL 7.610000133514404)
Descriptors: MW 1060.31
Compound (SMILES): COc1cccc(-c2cc(=O)c3ccc4ccccc4c3o2)c1
InChIKey: PGRWDFOTLBQRCE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 50 mins by fluorometry
Measurement: IC50 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 302.33, ALogP 4.62, HBA 3, HBD 0, PSA 39.44, QED 0.51
Compound (SMILES): O=c1cc(-c2ccc3ccccc3c2)oc2c1ccc1ccccc12
InChIKey: BJHHUCWIZYTCMY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 50 mins by fluorometry
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 322.36, ALogP 5.77, HBA 2, HBD 0, PSA 30.21, QED 0.37
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CC(C)(C)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: IZIWNJRAVSDMFB-VNHOCEMUSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Antagonist activity at oxytocin receptor in rat uterus pretreated with diethylstilbestrol compound treated 1 min prior to oxytocin addition in presence of 0.5 mM Mg2+
Measurement: Kd = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 1020.25
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CC(C)(C)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: JJMKMIOJYPTECZ-QYUOUNJVSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Antagonist activity at oxytocin receptor in rat uterus by Schild's method in absence of Mg2+
Measurement: Kd = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 993.22, ALogP -1.65, HBA 14, HBD 11, PSA 350.65, QED 0.09
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CC2(CCCCC2)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: XVHKLYUECKAVIL-SZQHDTAUSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Antagonist activity at oxytocin receptor in rat uterus pretreated with diethylstilbestrol compound treated 1 min prior to oxytocin addition in presence of 0.5 mM Mg2+
Measurement: Kd = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 1060.31
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CC(C)(C)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: JJMKMIOJYPTECZ-QYUOUNJVSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Antagonist activity at oxytocin receptor in rat uterus by Schild's method in absence of Mg2+
Measurement: Kd = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 993.22, ALogP -1.65, HBA 14, HBD 11, PSA 350.65, QED 0.09
Compound (SMILES): O=C(c1ccnnc1)N1C[C@@H](OCC2CCOCC2)[C@H]2OCCC[C@H]21
InChIKey: NBOMTFQUECFBKA-ZACQAIPSSA-N
Target: Chromo domain-containing protein 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P32657
Assay: ScCHD-1 Enzyme Inhibition Assay
Measurement: IC50 > 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 347.42, ALogP 1.29, HBA 6, HBD 0, PSA 73.78, QED 0.82
Compound (SMILES): CN(C)c1nccc(-c2c[nH][nH]c2=O)n1
InChIKey: SGBHVZQSXDRVOD-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 205.22, ALogP 0.23, HBA 4, HBD 2, PSA 77.67, QED 0.74
Compound (SMILES): C[C@H](NS(C)(=O)=O)C(=O)NCc1cc(-c2ccco2)n[nH]1
InChIKey: VQSHFZLGJBJEAG-QMMMGPOBSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.35, ALogP 0.22, HBA 5, HBD 3, PSA 117.09, QED 0.71
Compound (SMILES): Cc1csc2ncc(-c3ccnc(N4CCCC4)n3)c(=O)n12
InChIKey: PTNMPXKRRBPUQZ-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.39, ALogP 2.12, HBA 7, HBD 0, PSA 63.39, QED 0.72
Compound (SMILES): COc1ccc2[nH]cc(-c3ccnc(N4CCC(C)CC4)n3)c2c1
InChIKey: DRGDZJHLSXNYCX-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 = 33740.14 nM (pChEMBL 4.46999979019165)
Descriptors: MW 322.41, ALogP 3.87, HBA 4, HBD 1, PSA 54.04, QED 0.8
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)Nc1nc(-c2cnc(N(C)C)nc2)cs1
InChIKey: MCYDUKUIHKLXKE-CABZTGNLSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.45, ALogP 1.98, HBA 7, HBD 2, PSA 97.03, QED 0.84
Compound (SMILES): CC(C)[C@H](NS(C)(=O)=O)C(=O)NCc1cc(-c2ccco2)n[nH]1
InChIKey: SRHWFDWJDWJQPT-ZDUSSCGKSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 87895.27 nM (pChEMBL 4.059999942779541)
Descriptors: MW 340.41, ALogP 0.86, HBA 5, HBD 3, PSA 117.09, QED 0.69
Compound (SMILES): Cc1cn2c(=O)c(-c3ccnc(N4CCC[C@@H]4CO)n3)cnc2s1
InChIKey: COEVDXBHCOGIOG-LLVKDONJSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.41, ALogP 1.48, HBA 8, HBD 1, PSA 83.62, QED 0.78
Compound (SMILES): CC(C)(C)Nc1nc(-c2cccnc2)c(-c2ccnc(NCCO)n2)s1
InChIKey: KAHRETFYWQYZGI-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.48, ALogP 3.28, HBA 8, HBD 3, PSA 95.85, QED 0.61
Compound (SMILES): CS(=O)(=O)NCc1cc(-c2cc(F)cc(F)c2)nc(N2CC[C@H](O)C2)n1
InChIKey: KNYVYBRWDFNDTL-AWEZNQCLSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.41, ALogP 1.04, HBA 6, HBD 2, PSA 95.42, QED 0.8
Compound (SMILES): COc1cccc(N2CCN(C(=O)C(C)Oc3ccccc3)CC2=O)c1
InChIKey: NMYRSFSWENJQPM-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 354.41, ALogP 2.34, HBA 4, HBD 0, PSA 59.08, QED 0.83
Compound (SMILES): CC(=O)c1cnc(N(C)Cc2cc(C)cc(C)n2)nc1C
InChIKey: NSYNITUIGYILFB-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 284.36, ALogP 2.64, HBA 5, HBD 0, PSA 58.98, QED 0.81
Compound (SMILES): Cc1nc(C)c(C)c(N(C)CCCc2nccn2C)n1
InChIKey: MFDYXJXVNWYNOL-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 273.38, ALogP 2.2, HBA 5, HBD 0, PSA 46.84, QED 0.84
Compound (SMILES): Cc1nc(N(C)C)ncc1C(=O)NCCc1csc(-c2cnccn2)n1
InChIKey: AIYDMVMTSFEEAA-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 369.45, ALogP 1.74, HBA 8, HBD 1, PSA 96.79, QED 0.71
Compound (SMILES): Cc1nccc(N2C[C@@H](CN3CCCC3)[C@@H](CO)C2)n1
InChIKey: BVPUNTLDFDZSFR-ZIAGYGMSSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 276.38, ALogP 0.93, HBA 5, HBD 1, PSA 52.49, QED 0.89
Compound (SMILES): c1ccc2c(c1)CN(c1ncnc3sc4c(c13)CCNC4)CCO2
InChIKey: NATXWAFKQVAUSU-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.44, ALogP 2.74, HBA 6, HBD 1, PSA 50.28, QED 0.74
Compound (SMILES): Cc1nonc1OCCNC(=O)COc1ccc(F)cc1F
InChIKey: QDEKPKPCBODTJG-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 313.26, ALogP 1.23, HBA 6, HBD 1, PSA 86.48, QED 0.77
Compound (SMILES): c1ccc(CNc2ncc(CN3CCCN4CCC[C@H]4C3)cn2)cc1
InChIKey: YLJVYPDSRRTFDJ-IBGZPJMESA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 = 39626.45 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.47, ALogP 2.76, HBA 5, HBD 1, PSA 44.29, QED 0.91
Compound (SMILES): CN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)Nc1cccc3ccccc13)C2
InChIKey: WROPLOSJKBFWNJ-LSDHHAIUSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 55325.57 nM (pChEMBL 4.260000228881836)
Descriptors: MW 323.4, ALogP 2.92, HBA 2, HBD 1, PSA 52.65, QED 0.88
Compound (SMILES): O=C(CCc1n[nH]c2c1CCCC2)N1C[C@@H]2CC[C@H](C1)N(CC1CC1)C2
InChIKey: OYKPZOLRWXQBPL-IAGOWNOFSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 44889.33 nM (pChEMBL 4.349999904632568)
Descriptors: MW 356.51, ALogP 2.55, HBA 3, HBD 1, PSA 52.23, QED 0.88
Compound (SMILES): Cn1ccc2c(-c3cc(N4CCCCC4)ncn3)ccnc21
InChIKey: SXOLMGNISZFMIL-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 54333.14 nM (pChEMBL 4.260000228881836)
Descriptors: MW 293.37, ALogP 3.02, HBA 5, HBD 0, PSA 46.84, QED 0.73
Compound (SMILES): CN1C[C@@H]2CC[C@H](CC1=O)N2C(=O)c1ccc(-c2ccccc2)[nH]c1=O
InChIKey: JGTQFXYWFUGHHR-CABCVRRESA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 351.41, ALogP 1.88, HBA 3, HBD 1, PSA 73.48, QED 0.9
Compound (SMILES): COc1ccc(-n2cc(CCO)cn2)cc1C
InChIKey: OIELSKAUOUZXKP-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 232.28, ALogP 1.72, HBA 4, HBD 1, PSA 47.28, QED 0.87
Compound (SMILES): FC(F)(F)c1ccc(-c2cc(NC3CCNCC3)nc3[nH]ccc23)nc1
InChIKey: GUKNBMQTPHGWLY-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 29272.61 nM (pChEMBL 4.53000020980835)
Descriptors: MW 361.37, ALogP 3.81, HBA 4, HBD 3, PSA 65.63, QED 0.66
Compound (SMILES): CC(=O)c1ccc(N2CCCC(CO)(CCc3ccccc3)C2)nc1
InChIKey: TZRCCDRVDJVKEJ-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 = 72170.86 nM (pChEMBL 4.139999866485596)
Descriptors: MW 338.45, ALogP 3.5, HBA 4, HBD 1, PSA 53.43, QED 0.82
Compound (SMILES): O=C(O)CNc1cc(-c2nccnc2N2CCCC2)c2cc[nH]c2n1
InChIKey: DSVMGJCRCYSHHT-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 = 38354.58 nM (pChEMBL 4.420000076293945)
Descriptors: MW 338.37, ALogP 2.12, HBA 6, HBD 3, PSA 107.03, QED 0.65
Compound (SMILES): COC(=O)c1ccc2ccn(CC3COCCO3)c(=O)c2c1
InChIKey: SDCJXSMTXPFPIW-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 303.31, ALogP 1.2, HBA 6, HBD 0, PSA 66.76, QED 0.8
Compound (SMILES): COCc1noc(-c2ccc(N(C)Cc3ccc(C)o3)nc2)n1
InChIKey: UYZVLTHOMZZTOF-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.35, ALogP 2.82, HBA 7, HBD 0, PSA 77.42, QED 0.69
Compound (SMILES): COc1ccccc1N1CCC(N2CCOCC(CO)C2)CC1
InChIKey: FIBPDXLANJNADR-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 320.43, ALogP 1.6, HBA 5, HBD 1, PSA 45.17, QED 0.91
Compound (SMILES): Cc1ccc([C@@H]2CN(C(=O)c3cc(C)no3)C[C@H]2NC(=O)C2CC2)cc1
InChIKey: GXTWJEKXJNXMEP-DLBZAZTESA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 353.42, ALogP 2.43, HBA 4, HBD 1, PSA 75.44, QED 0.92
Compound (SMILES): c1ccc(SCCN2CCCC(Cn3ccnc3)C2)cc1
InChIKey: YZYWRSLYNMTHFD-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 301.46, ALogP 3.39, HBA 4, HBD 0, PSA 21.06, QED 0.76
Compound (SMILES): c1ccc(Cc2noc(CCNC3CCOC4(CCOCC4)C3)n2)cc1
InChIKey: GVRJDDSOQWCDSG-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 357.45, ALogP 2.52, HBA 6, HBD 1, PSA 69.41, QED 0.86
Compound (SMILES): CCCc1ccc(CN2CCN(C(=O)CC(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)o1
InChIKey: UREJATWVJYHXRJ-ZWKOTPCHSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 382.53, ALogP 2.09, HBA 5, HBD 0, PSA 70.83, QED 0.75
Compound (SMILES): O=C(NCc1cccnc1N1CCc2ccccc2C1)c1cc(=O)[nH][nH]1
InChIKey: QGMLLIXMNUSCJQ-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 44836.59 nM (pChEMBL 4.349999904632568)
Descriptors: MW 349.39, ALogP 1.59, HBA 4, HBD 3, PSA 93.88, QED 0.67
Compound (SMILES): Cc1nc(CN2CCCC(CCc3ccccc3C(F)(F)F)C2)co1
InChIKey: TZFQPTDWSHHMNU-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 352.4, ALogP 4.85, HBA 3, HBD 0, PSA 29.27, QED 0.77
Compound (SMILES): Cc1nc(N(C)C)ncc1C(=O)NCCc1csc(-c2ccncc2)n1
InChIKey: SLCVBSAKADIDBS-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 368.47, ALogP 2.34, HBA 7, HBD 1, PSA 83.9, QED 0.72
Compound (SMILES): CCC(NC(=O)c1cc(CC(C)C)nn1C)c1cccc(C)n1
InChIKey: IBNJHSQVBFNIEF-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 314.43, ALogP 3.2, HBA 4, HBD 1, PSA 59.81, QED 0.89
Compound (SMILES): CC(C)c1nnc(N2C[C@@H]3CC[C@H](C2)N(Cc2ccccc2)C3)s1
InChIKey: PFEREIQECJMZTF-IAGOWNOFSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 35495.13 nM (pChEMBL 4.449999809265137)
Descriptors: MW 342.51, ALogP 3.76, HBA 5, HBD 0, PSA 32.26, QED 0.85
Compound (SMILES): COCCc1noc(-c2cn(CCc3ccccc3)nn2)n1
InChIKey: OJNDAIBZQCQYGG-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 = 20817.54 nM (pChEMBL 4.679999828338623)
Descriptors: MW 299.33, ALogP 1.76, HBA 7, HBD 0, PSA 78.86, QED 0.66
Compound (SMILES): O=C(NCC1(O)CCCCC1)c1coc(COc2cccc(F)c2)n1
InChIKey: TZKIHRGKZAFBDI-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 348.37, ALogP 2.82, HBA 5, HBD 2, PSA 84.59, QED 0.84
Compound (SMILES): Cc1nnc(NCCn2nc(C)c(Cl)c2C)o1
InChIKey: HHAUPVCZZFLFBO-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 255.71, ALogP 1.96, HBA 6, HBD 1, PSA 68.77, QED 0.9
Compound (SMILES): O=C1COc2ccccc2N1CCCn1cnnn1
InChIKey: IRAVWUSXGIKISI-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 259.27, ALogP 0.49, HBA 6, HBD 0, PSA 73.14, QED 0.8
Compound (SMILES): CC(=O)Nc1ccc2nc(-c3nccn3C[C@@H]3CCCO3)ccc2c1
InChIKey: LHOIKFYUAMQMOV-INIZCTEOSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.4, ALogP 3.24, HBA 5, HBD 1, PSA 69.04, QED 0.79
Compound (SMILES): Cn1ccnc1-c1cn(CCc2nnc(N)s2)nn1
InChIKey: NSAVODWTUYISRK-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 276.33, ALogP 0.35, HBA 9, HBD 1, PSA 100.33, QED 0.74
Compound (SMILES): CC(C)=CCn1ncc(N2CCOCC2)cc1=O
InChIKey: XCRSPQLLYYYVOE-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 249.31, ALogP 1.05, HBA 5, HBD 0, PSA 47.36, QED 0.75
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCCCc3csc(N)n3)[nH]n2)o1
InChIKey: ZDDMPEZPEOBCNN-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 331.4, ALogP 2.38, HBA 6, HBD 3, PSA 109.83, QED 0.6
Compound (SMILES): CC(C)SCCn1ccc2[nH]c(=O)c(C#N)cc2c1=O
InChIKey: LMBYZEALQTYYCI-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 289.36, ALogP 1.7, HBA 5, HBD 1, PSA 78.65, QED 0.93
Compound (SMILES): COc1ccc2[nH]cc(-c3ccnc(N4CCC(C)CC4)n3)c2c1
InChIKey: DRGDZJHLSXNYCX-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 = 30027.05 nM (pChEMBL 4.519999980926514)
Descriptors: MW 322.41, ALogP 3.87, HBA 4, HBD 1, PSA 54.04, QED 0.8
Compound (SMILES): CC(C)[C@H](NS(C)(=O)=O)C(=O)NCc1cc(-c2ccco2)n[nH]1
InChIKey: SRHWFDWJDWJQPT-ZDUSSCGKSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 82020.31 nM (pChEMBL 4.090000152587891)
Descriptors: MW 340.41, ALogP 0.86, HBA 5, HBD 3, PSA 117.09, QED 0.69
Compound (SMILES): c1ccc(CNc2ncc(CN3CCCN4CCC[C@H]4C3)cn2)cc1
InChIKey: YLJVYPDSRRTFDJ-IBGZPJMESA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 = 38330.28 nM (pChEMBL 4.420000076293945)
Descriptors: MW 337.47, ALogP 2.76, HBA 5, HBD 1, PSA 44.29, QED 0.91
Compound (SMILES): CN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)Nc1cccc3ccccc13)C2
InChIKey: WROPLOSJKBFWNJ-LSDHHAIUSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 43260.99 nM (pChEMBL 4.360000133514404)
Descriptors: MW 323.4, ALogP 2.92, HBA 2, HBD 1, PSA 52.65, QED 0.88
Compound (SMILES): O=C(CCc1n[nH]c2c1CCCC2)N1C[C@@H]2CC[C@H](C1)N(CC1CC1)C2
InChIKey: OYKPZOLRWXQBPL-IAGOWNOFSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 35828.16 nM (pChEMBL 4.449999809265137)
Descriptors: MW 356.51, ALogP 2.55, HBA 3, HBD 1, PSA 52.23, QED 0.88
Compound (SMILES): Cn1ccc2c(-c3cc(N4CCCCC4)ncn3)ccnc21
InChIKey: SXOLMGNISZFMIL-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 45693.57 nM (pChEMBL 4.340000152587891)
Descriptors: MW 293.37, ALogP 3.02, HBA 5, HBD 0, PSA 46.84, QED 0.73
Compound (SMILES): COc1ccc(-n2cc(CCO)cn2)cc1C
InChIKey: OIELSKAUOUZXKP-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 17734.87 nM (pChEMBL 4.75)
Descriptors: MW 232.28, ALogP 1.72, HBA 4, HBD 1, PSA 47.28, QED 0.87
Compound (SMILES): FC(F)(F)c1ccc(-c2cc(NC3CCNCC3)nc3[nH]ccc23)nc1
InChIKey: GUKNBMQTPHGWLY-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 30238.86 nM (pChEMBL 4.519999980926514)
Descriptors: MW 361.37, ALogP 3.81, HBA 4, HBD 3, PSA 65.63, QED 0.66
Compound (SMILES): CC(=O)c1ccc(N2CCCC(CO)(CCc3ccccc3)C2)nc1
InChIKey: TZRCCDRVDJVKEJ-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 = 69844.19 nM (pChEMBL 4.159999847412109)
Descriptors: MW 338.45, ALogP 3.5, HBA 4, HBD 1, PSA 53.43, QED 0.82
Compound (SMILES): O=C(O)CNc1cc(-c2nccnc2N2CCCC2)c2cc[nH]c2n1
InChIKey: DSVMGJCRCYSHHT-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 = 34506.18 nM (pChEMBL 4.460000038146973)
Descriptors: MW 338.37, ALogP 2.12, HBA 6, HBD 3, PSA 107.03, QED 0.65