lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=O)c2ccc(F)cc2)CC1
InChIKey: RHNDDANSHAHRMU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of 125I-MIP-1beta from human CCR5 receptor after 4 hrs by scintillation counting
Measurement: IC50 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 550.72, ALogP 6.92, HBA 4, HBD 0, PSA 41.37, QED 0.26
Compound (SMILES): Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: IFPACHFGQGQBDX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of 125I-MIP-1beta from human CCR5 receptor after 4 hrs by scintillation counting
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 601.62, ALogP 8.08, HBA 4, HBD 0, PSA 41.37, QED 0.22
Compound (SMILES): Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=O)c2ccc(F)c(F)c2)CC1
InChIKey: IYGVPYIYKUYUKP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of 125I-MIP-1beta from human CCR5 receptor after 4 hrs by scintillation counting
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 568.71, ALogP 7.06, HBA 4, HBD 0, PSA 41.37, QED 0.25
Compound (SMILES): Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=O)c2cccc(Cl)c2)CC1
InChIKey: VWICMIXPVPBSFH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of 125I-MIP-1beta from human CCR5 receptor after 4 hrs by scintillation counting
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 567.18, ALogP 7.43, HBA 4, HBD 0, PSA 41.37, QED 0.24
Compound (SMILES): Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: HTCRWUGPSVKEOD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of 125I-MIP-1beta from human CCR5 receptor after 4 hrs by scintillation counting
Measurement: IC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 600.73, ALogP 7.8, HBA 4, HBD 0, PSA 41.37, QED 0.23
Compound (SMILES): COc1cccc(C(=O)N2CCC(CCN3C4CCC3CC(n3c(C)nc5ccccc53)C4)(c3ccccc3)CC2)c1
InChIKey: FVNMBBBDZUACGM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of 125I-MIP-1beta from human CCR5 receptor after 4 hrs by scintillation counting
Measurement: IC50 = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 562.76, ALogP 6.79, HBA 5, HBD 0, PSA 50.6, QED 0.25
Compound (SMILES): Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2cccc(F)c2)CCN(C(=O)c2cc(S(N)(=O)=O)c(F)cc2Cl)CC1
InChIKey: QIFOUWVZHMYOII-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by patch clamp assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 682.24, ALogP 6.36, HBA 6, HBD 1, PSA 101.53, QED 0.24
Compound (SMILES): Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2cccc(F)c2)CCN(C(=O)c2cc(S(N)(=O)=O)ccc2Cl)CC1
InChIKey: IYBHNCDTZRPADL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by patch clamp assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 664.25, ALogP 6.22, HBA 6, HBD 1, PSA 101.53, QED 0.25
Compound (SMILES): Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2cccc(F)c2)CCN(C(=O)c2cc(S(N)(=O)=O)ccc2F)CC1
InChIKey: VYZQOIFECDLGPS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by patch clamp assay
Measurement: IC50 = 41686.94 nM (pChEMBL 4.380000114440918)
Descriptors: MW 647.79, ALogP 5.7, HBA 6, HBD 1, PSA 101.53, QED 0.28
Compound (SMILES): Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2cccc(F)c2)CCN(C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2F)CC1
InChIKey: ZLWQWQHSUOIEMO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by patch clamp assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 682.24, ALogP 6.36, HBA 6, HBD 1, PSA 101.53, QED 0.24
Compound (SMILES): Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2cccc(F)c2)CCN(C(=O)c2c(Cl)ccc(S(N)(=O)=O)c2Cl)CC1
InChIKey: IARIPQCAAVOTIF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by patch clamp assay
Measurement: IC50 = 52480.75 nM (pChEMBL 4.28000020980835)
Descriptors: MW 698.69, ALogP 6.87, HBA 6, HBD 1, PSA 101.53, QED 0.23
Compound (SMILES): Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2cccc(F)c2)CCN(C(=O)c2cc(S(=O)(=O)NC3CCCC3)c(F)cc2Cl)CC1
InChIKey: XNOYYQVNZAYECN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by patch clamp assay
Measurement: IC50 = 30902.95 nM (pChEMBL 4.510000228881836)
Descriptors: MW 750.36, ALogP 7.93, HBA 6, HBD 1, PSA 87.54, QED 0.19
Compound (SMILES): CCNS(=O)(=O)c1cc(C(=O)N2CCC(CCN3C4CCC3CC(n3c(C)nc5ccccc53)C4)(c3cccc(F)c3)CC2)c(Cl)cc1F
InChIKey: ROPDYPBDQPZLDA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by patch clamp assay
Measurement: IC50 = 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 710.29, ALogP 7.01, HBA 6, HBD 1, PSA 87.54, QED 0.2
Compound (SMILES): Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2cccc(F)c2)CCN(C(=O)c2cc(S(=O)(=O)NC(C)C)c(F)cc2Cl)CC1
InChIKey: IOVHYBNUUALRFV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by patch clamp assay
Measurement: IC50 = 12882.5 nM (pChEMBL 4.889999866485596)
Descriptors: MW 724.32, ALogP 7.4, HBA 6, HBD 1, PSA 87.54, QED 0.19
Compound (SMILES): Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2cccc(F)c2)CCN(C(=O)c2cc(S(=O)(=O)NC3CC3)c(F)cc2Cl)CC1
InChIKey: DWQMSRAMNVQTQN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by patch clamp assay
Measurement: IC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 722.3, ALogP 7.15, HBA 6, HBD 1, PSA 87.54, QED 0.2
Compound (SMILES): Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2cccc(F)c2)CCN(C(=O)c2cc(S(=O)(=O)NCC(F)(F)F)c(F)cc2Cl)CC1
InChIKey: SRYDTZDBAKUSQN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by patch clamp assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 764.26, ALogP 7.55, HBA 6, HBD 1, PSA 87.54, QED 0.18
Compound (SMILES): CCCNS(=O)(=O)c1cc(C(=O)N2CCC(CCN3C4CCC3CC(n3c(C)nc5ccccc53)C4)(c3cccc(F)c3)CC2)c(Cl)cc1F
InChIKey: MQLLLGDBYOEXHC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by patch clamp assay
Measurement: IC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 724.32, ALogP 7.4, HBA 6, HBD 1, PSA 87.54, QED 0.18
Compound (SMILES): CNS(=O)(=O)c1cc(C(=O)N2CCC(CCN3C4CCC3CC(n3c(C)nc5ccccc53)C4)(c3cccc(F)c3)CC2)c(Cl)cc1F
InChIKey: AWXQYTLSBPWDMJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by patch clamp assay
Measurement: IC50 = 19054.61 nM (pChEMBL 4.71999979019165)
Descriptors: MW 696.26, ALogP 6.62, HBA 6, HBD 1, PSA 87.54, QED 0.22
Compound (SMILES): Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2cccc(F)c2)CCN(C(=O)c2ccc(NS(C)(=O)=O)cc2Cl)CC1
InChIKey: KBOPCOOXEUGKAG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by patch clamp assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 678.27, ALogP 6.94, HBA 6, HBD 1, PSA 87.54, QED 0.22
Compound (SMILES): Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2cccc(F)c2)CCN(C(=O)c2cc(NS(C)(=O)=O)c(F)cc2Cl)CC1
InChIKey: KLCGXTOUCTZGOO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by patch clamp assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 696.26, ALogP 7.08, HBA 6, HBD 1, PSA 87.54, QED 0.21
Compound (SMILES): Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2cccc(F)c2)CCN(C(=O)c2cc(NS(C)(=O)=O)c(F)cc2F)CC1
InChIKey: JJAGNYYMNCBVTP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by patch clamp assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 679.81, ALogP 6.57, HBA 6, HBD 1, PSA 87.54, QED 0.23
Compound (SMILES): Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2cccc(F)c2)CCN(C(=O)c2c(F)ccc(NS(C)(=O)=O)c2F)CC1
InChIKey: JBKRYXZRSADYOU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by patch clamp assay
Measurement: IC50 = 36307.81 nM (pChEMBL 4.440000057220459)
Descriptors: MW 679.81, ALogP 6.57, HBA 6, HBD 1, PSA 87.54, QED 0.23
Compound (SMILES): Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2cccc(F)c2)CCN(C(=O)c2cc(NS(=O)(=O)C(C)C)c(F)cc2F)CC1
InChIKey: AYZQTNVKDVUKMD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by patch clamp assay
Measurement: IC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 707.86, ALogP 7.34, HBA 6, HBD 1, PSA 87.54, QED 0.2
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](C(C)C)NC(=O)C[C@H](/C=C/c2ccccc2)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: SMWGFJCKWZCJNQ-VTKBYMJVSA-N
Target: Accessory gene regulator protein A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0I7
Assay: Inhibition of agr-mediated quorum sensing in Staphylococcus aureus after 5 hrs by luminescence analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 556.7, ALogP 2.33, HBA 6, HBD 4, PSA 142.7, QED 0.4
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2O
InChIKey: HGWCKYGOWQEYSJ-JBWZRHCTSA-N
Target: Signal peptidase IB (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A070
Assay: Binding affinity to Staphylococcus aureus type-1 signal peptidase using decanoyl-LSSPAYNO2A-ADKabzPD and decanyol-LTPTAYNO2A-ASKKabzDD as substrate by fluorescence assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 881.08, ALogP 3.82, HBA 10, HBD 8, PSA 255.01, QED 0.07
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC1=O
InChIKey: HXMLMPCZYRIEHK-SSOJLPHTSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of GST-tagged Pin1 (unknown origin) using Suc-AEPF-pNA and WFYpSPR-pNA as substrate after 5 mins
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1109.3
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CS)C(C)C)C(=O)N[C@@H](CS)C(=O)O
InChIKey: QSIMIXYBWHIPOU-SSOJLPHTSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human GST-tagged-Pin1 PPIase activity using Suc-AEPF-pNA as substrate by Michaelis-Menten equation
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 1111.31
Compound (SMILES): Cc1nc(C#Cc2cc(C#N)cc([N+](=O)[O-])c2)cs1
InChIKey: NYDDBVSTHZVPKD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in human HEK-293 cells assessed as inhibition of glutamate-induced intracellular calcium mobilization
Measurement: IC50 = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 269.29, ALogP 2.63, HBA 5, HBD 0, PSA 79.82, QED 0.45
Compound (SMILES): Cc1nc(C#Cc2cc(Br)cc([N+](=O)[O-])c2)cs1
InChIKey: FUUDUVOCUPHSTE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in human HEK-293 cells assessed as inhibition of glutamate-induced intracellular calcium mobilization
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 323.17, ALogP 3.52, HBA 4, HBD 0, PSA 56.03, QED 0.46
Compound (SMILES): CCCc1ccc(Nc2cc(C)nc3ncnn23)cc1
InChIKey: XZPWQPYNIDDTCW-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of His6-tagged recombinant human dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 267.34, ALogP 3.13, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): CCCCc1ccc(Nc2cc(C)nc3ncnn23)cc1
InChIKey: XBUGSUNTIMRTQQ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of His6-tagged recombinant human dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.36, ALogP 3.52, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): CCCCCc1ccc(Nc2cc(C)nc3ncnn23)cc1
InChIKey: SOHJZEQBBSVUPI-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of His6-tagged recombinant human dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.39, ALogP 3.91, HBA 5, HBD 1, PSA 55.11, QED 0.7
Compound (SMILES): CCCCCCc1ccc(Nc2cc(C)nc3ncnn23)cc1
InChIKey: MWDPBDLHMCIJSD-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 309.42, ALogP 4.3, HBA 5, HBD 1, PSA 55.11, QED 0.66
Compound (SMILES): CCCCCCCc1ccc(Nc2cc(C)nc3ncnn23)cc1
InChIKey: XULQQRVNGWHPJN-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 323.44, ALogP 4.69, HBA 5, HBD 1, PSA 55.11, QED 0.61
Compound (SMILES): CCCCCCCCc1ccc(Nc2cc(C)nc3ncnn23)cc1
InChIKey: NNUQBILDUXPUIR-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 337.47, ALogP 5.08, HBA 5, HBD 1, PSA 55.11, QED 0.55
Compound (SMILES): Cc1cc(Nc2ccc(C(C)(C)C)cc2)n2ncnc2n1
InChIKey: YJGFOPGAFBGHRI-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of His6-tagged recombinant human dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.36, ALogP 3.47, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): Cc1cc(Nc2ccc(C3CC3)cc2)n2ncnc2n1
InChIKey: ULMDNFKDOZCXSM-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of His6-tagged recombinant human dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 265.32, ALogP 3.05, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): C=Cc1ccc(Nc2cc(C)nc3ncnn23)cc1
InChIKey: IHVRKKHRASRKHU-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of His6-tagged recombinant human dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 251.29, ALogP 2.82, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): C#Cc1ccc(Nc2cc(C)nc3ncnn23)cc1
InChIKey: KTFTXKOAKCNHNF-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of His6-tagged recombinant human dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 249.28, ALogP 2.16, HBA 5, HBD 1, PSA 55.11, QED 0.71
Compound (SMILES): Cc1cc(Nc2ccc(CC(F)(F)F)cc2)n2ncnc2n1
InChIKey: XBIVLGNMWGHHLL-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 307.28, ALogP 3.28, HBA 5, HBD 1, PSA 55.11, QED 0.81
Compound (SMILES): Cc1cc(Nc2ccc(SC(F)(F)F)cc2)n2ncnc2n1
InChIKey: ROYIMTINMNZLOM-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of His6-tagged recombinant human dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 325.32, ALogP 3.79, HBA 6, HBD 1, PSA 55.11, QED 0.74
Compound (SMILES): Cc1cc(Nc2ccc(S(F)(F)(F)(F)F)cc2)n2ncnc2n1
InChIKey: IAAZASDRCXBBAZ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of His6-tagged recombinant human dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.3, ALogP 4.83, HBA 5, HBD 1, PSA 55.11, QED 0.69
Compound (SMILES): Cc1cc(Nc2ccc(OCc3ccccc3)cc2)n2ncnc2n1
InChIKey: VCEPOXCKZXURQR-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 331.38, ALogP 3.76, HBA 6, HBD 1, PSA 64.34, QED 0.6
Compound (SMILES): Cc1cc(Nc2ccc(N3CCCC3)cc2)n2ncnc2n1
InChIKey: RKZCYMDOHRYRCE-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 294.36, ALogP 2.78, HBA 6, HBD 1, PSA 58.35, QED 0.8
Compound (SMILES): Cc1cc(Nc2ccc(N3CCOCC3)cc2)n2ncnc2n1
InChIKey: HCJBGFOJFCXBIG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.36, ALogP 2.01, HBA 7, HBD 1, PSA 67.58, QED 0.8
Compound (SMILES): Cc1cc(Nc2ccc(NC(C)(C)C)cc2)n2ncnc2n1
InChIKey: GBFWOKQSNLKFFT-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 296.38, ALogP 3.39, HBA 6, HBD 2, PSA 67.14, QED 0.78
Compound (SMILES): Cc1cc(Nc2ccc(OC(C)(C)C)cc2)n2ncnc2n1
InChIKey: DQQSPZHACZDTLC-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 297.36, ALogP 3.35, HBA 6, HBD 1, PSA 64.34, QED 0.8
Compound (SMILES): Cc1cc(Nc2ccc(C(C)(C)C#N)cc2)n2ncnc2n1
InChIKey: VIPOTYXBMZOHKM-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 292.35, ALogP 2.98, HBA 6, HBD 1, PSA 78.9, QED 0.8
Compound (SMILES): Cc1cc(Nc2ccc(C(C)(C)C)c(F)c2)n2ncnc2n1
InChIKey: UJADSHNYKLSXNU-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 299.35, ALogP 3.61, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): Cc1cc(Nc2ccc(Cl)c(F)c2)n2ncnc2n1
InChIKey: YBNMLGHHBLPENZ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of His6-tagged recombinant human dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 277.69, ALogP 2.97, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): Cc1cc(Nc2ccc(C(F)(F)F)c(C(F)(F)F)c2)n2ncnc2n1
InChIKey: OIKAFCNSMKUYRB-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of His6-tagged recombinant human dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.25, ALogP 4.21, HBA 5, HBD 1, PSA 55.11, QED 0.69
Compound (SMILES): Cc1cc(Nc2cc(F)c(C(F)(F)F)c(F)c2)n2ncnc2n1
InChIKey: BWISZTGNXTUWEB-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibiton Assay: For studying inhibition of Plasmodium or human DHODH enzyme, two assays that are in routine use are described, for example, in Baldwin, et al. (2002) JBiol Chem., 277, 41827-41834, and Baldwin, et al. (2005) J. Biol. Chem., 280. 21847-21853.Briefly, this colorimetric assay monitors the reduction of 2,6-dichloroindophenol (DCIP) at 600 nm (e = 18.8 mM-1cm-1) for measuring DHOD inhibition. The assay was carried out using a solution containing 100 mM HEPES, pH 8.0, 150 mM NaCl, 10% glycerol, 0.1% Triton X-100, 20 micro molar CoQD (coenzyme QD), 200 micro molar L-dihydroorotate, and 120 micro molar DCIP. Reactions are initiated by addition of enzyme to a final concentration in the range of about 5 nM to about 50 nM while maintaining the temperature of a circulating water bath at 25Â° C. Alternatively, for potent compounds, activity was determined by directly measuring the production of orotic acid at 296 nm (Îµ = 4.3 mM-1 cm-1).
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 329.23, ALogP 3.47, HBA 5, HBD 1, PSA 55.11, QED 0.73
Compound (SMILES): Cc1cc(Nc2ccc3c(c2)CCCC3)n2ncnc2n1
InChIKey: HLJDHIBNAUEZQQ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of His6-tagged recombinant human dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 279.35, ALogP 3.06, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): Cc1cc(Nc2ccc3c(c2)OCO3)n2ncnc2n1
InChIKey: MFFBVLFWPMYFQD-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 269.26, ALogP 1.91, HBA 7, HBD 1, PSA 73.57, QED 0.77
Compound (SMILES): Cc1cc(Nc2ccc3sccc3c2)n2ncnc2n1
InChIKey: IJQRIJIMSCXKII-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibiton Assay: For studying inhibition of Plasmodium or human DHODH enzyme, two assays that are in routine use are described, for example, in Baldwin, et al. (2002) JBiol Chem., 277, 41827-41834, and Baldwin, et al. (2005) J. Biol. Chem., 280. 21847-21853.Briefly, this colorimetric assay monitors the reduction of 2,6-dichloroindophenol (DCIP) at 600 nm (e = 18.8 mM-1cm-1) for measuring DHOD inhibition. The assay was carried out using a solution containing 100 mM HEPES, pH 8.0, 150 mM NaCl, 10% glycerol, 0.1% Triton X-100, 20 micro molar CoQD (coenzyme QD), 200 micro molar L-dihydroorotate, and 120 micro molar DCIP. Reactions are initiated by addition of enzyme to a final concentration in the range of about 5 nM to about 50 nM while maintaining the temperature of a circulating water bath at 25Â° C. Alternatively, for potent compounds, activity was determined by directly measuring the production of orotic acid at 296 nm (Îµ = 4.3 mM-1 cm-1).
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 281.34, ALogP 3.39, HBA 6, HBD 1, PSA 55.11, QED 0.61
Compound (SMILES): Cc1cc(Nc2ccc3[nH]c(C(F)(F)F)nc3c2)n2ncnc2n1
InChIKey: WACHELJUZZIQEU-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 333.28, ALogP 3.07, HBA 6, HBD 2, PSA 83.79, QED 0.59
Compound (SMILES): Cc1cc(NC2CC2)n2ncnc2n1
InChIKey: VTIPUIBERMOAOI-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 189.22, ALogP 1.01, HBA 5, HBD 1, PSA 55.11, QED 0.77
Compound (SMILES): Cc1cc(NC2CCC2)n2ncnc2n1
InChIKey: JUQHAOWSJVXQDD-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 203.25, ALogP 1.4, HBA 5, HBD 1, PSA 55.11, QED 0.8
Compound (SMILES): Cc1cc(NC2CCCC2)n2ncnc2n1
InChIKey: PKLOAYXKCIWKLF-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 217.28, ALogP 1.79, HBA 5, HBD 1, PSA 55.11, QED 0.83
Compound (SMILES): Cc1cc(NC2CCCCC2)n2ncnc2n1
InChIKey: LABDAERVBUYDMB-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 231.3, ALogP 2.18, HBA 5, HBD 1, PSA 55.11, QED 0.86
Compound (SMILES): Cc1cc(NC2CCCCCC2)n2ncnc2n1
InChIKey: WWKBIGWKFDOAMY-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 245.33, ALogP 2.57, HBA 5, HBD 1, PSA 55.11, QED 0.83
Compound (SMILES): Cc1cc(NC2CCCCCCC2)n2ncnc2n1
InChIKey: QISZATDFXHNNTP-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.36, ALogP 2.96, HBA 5, HBD 1, PSA 55.11, QED 0.9
Compound (SMILES): Cc1cc(NC2CCCCCCCCCCC2)n2ncnc2n1
InChIKey: KWTZRAULBUONRT-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 315.47, ALogP 4.52, HBA 5, HBD 1, PSA 55.11, QED 0.89
Compound (SMILES): Cc1cc(NC2Cc3ccccc3C2)n2ncnc2n1
InChIKey: POWHLNAIIIVHBA-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 265.32, ALogP 2.01, HBA 5, HBD 1, PSA 55.11, QED 0.77
Compound (SMILES): Cc1cc(NC2Cc3ccc(F)cc3C2)n2ncnc2n1
InChIKey: KHDQRISTRZOHRU-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 283.31, ALogP 2.15, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): Cc1cc(NC2Cc3ccc(Br)cc3C2)n2ncnc2n1
InChIKey: ZKKIRLXWIVAERA-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 344.22, ALogP 2.77, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): COc1cc2c(cc1OC)CC(Nc1cc(C)nc3ncnn13)C2
InChIKey: BXYKXHQSNDQXCS-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 325.37, ALogP 2.03, HBA 7, HBD 1, PSA 73.57, QED 0.79
Compound (SMILES): Cc1cc(NC2CCc3ccccc3C2)n2ncnc2n1
InChIKey: BOTVJBHLFOCPPM-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 279.35, ALogP 2.4, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): Cc1cc(NC2CCc3cc(F)ccc3C2)n2ncnc2n1
InChIKey: BXGYDZBWAZSHJE-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 297.34, ALogP 2.54, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): Cc1cc(NC2CCc3cc(Cl)ccc3C2)n2ncnc2n1
InChIKey: IZCPOZYAPNVKQK-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 313.79, ALogP 3.06, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): Cc1cc(NOc2ccccc2)n2ncnc2n1
InChIKey: WEPBGXVZVCLJHO-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 241.25, ALogP 1.84, HBA 6, HBD 1, PSA 64.34, QED 0.71
Compound (SMILES): N#Cc1cc(I)cc(C#Cc2ccccn2)c1
InChIKey: ACOQCNSDOIOLDC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in human HEK-293 cells assessed as inhibition of glutamate-induced intracellular calcium mobilization
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 330.13, ALogP 2.96, HBA 2, HBD 0, PSA 36.68, QED 0.55
Compound (SMILES): Cc1nc(C#Cc2cc(Cl)cc(C#N)c2)cs1
InChIKey: WJQVDPKXZRFKDK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in human HEK-293 cells assessed as inhibition of glutamate-induced intracellular calcium mobilization
Measurement: IC50 = 1.61 nM (pChEMBL 8.789999961853027)
Descriptors: MW 258.73, ALogP 3.38, HBA 3, HBD 0, PSA 36.68, QED 0.68
Compound (SMILES): Cc1nc(C#Cc2cc(Br)cc(C#N)c2)cs1
InChIKey: YNNDAGNEIADYLF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in human HEK-293 cells assessed as inhibition of glutamate-induced intracellular calcium mobilization
Measurement: IC50 = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 303.18, ALogP 3.49, HBA 3, HBD 0, PSA 36.68, QED 0.7
Compound (SMILES): Cc1nc(C#Cc2cc(I)cc(C#N)c2)cs1
InChIKey: GEBAHYAEJWVOES-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in human HEK-293 cells assessed as inhibition of glutamate-induced intracellular calcium mobilization
Measurement: IC50 = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 350.18, ALogP 3.33, HBA 3, HBD 0, PSA 36.68, QED 0.54
Compound (SMILES): Cc1nc(C#Cc2cc(F)cc([N+](=O)[O-])c2)cs1
InChIKey: UZBIVMHNLNUAGH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in human HEK-293 cells assessed as inhibition of glutamate-induced intracellular calcium mobilization
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 262.26, ALogP 2.9, HBA 4, HBD 0, PSA 56.03, QED 0.45
Compound (SMILES): Cc1nc(C#Cc2cc(I)cc([N+](=O)[O-])c2)cs1
InChIKey: WNIZXOUNUCHBSF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in human HEK-293 cells assessed as inhibition of glutamate-induced intracellular calcium mobilization
Measurement: IC50 = 1.75 nM (pChEMBL 8.760000228881836)
Descriptors: MW 370.17, ALogP 3.36, HBA 4, HBD 0, PSA 56.03, QED 0.33
Compound (SMILES): Cc1nc(C#Cc2cc(F)cc(Br)c2)cs1
InChIKey: NLMRKRZBBVZVQB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in human HEK-293 cells assessed as inhibition of glutamate-induced intracellular calcium mobilization
Measurement: IC50 = 1.11 nM (pChEMBL 8.960000038146973)
Descriptors: MW 296.16, ALogP 3.75, HBA 2, HBD 0, PSA 12.89, QED 0.67
Compound (SMILES): Cc1nc(C#Cc2cc(Br)cc(Br)c2)cs1
InChIKey: FWXCHAMXBMLXBD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in human HEK-293 cells assessed as inhibition of glutamate-induced intracellular calcium mobilization
Measurement: IC50 = 1.45 nM (pChEMBL 8.84000015258789)
Descriptors: MW 357.07, ALogP 4.38, HBA 2, HBD 0, PSA 12.89, QED 0.64
Compound (SMILES): Cc1cccc(C#Cc2cc(C#N)cc([N+](=O)[O-])c2)n1
InChIKey: NBADVNUVEQPRPL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in human HEK-293 cells assessed as inhibition of glutamate-induced intracellular calcium mobilization
Measurement: IC50 = 3.68 nM (pChEMBL 8.430000305175781)
Descriptors: MW 263.26, ALogP 2.57, HBA 4, HBD 0, PSA 79.82, QED 0.45
Compound (SMILES): Cc1cccc(C#Cc2cc(Br)cc([N+](=O)[O-])c2)n1
InChIKey: GCSNBRLVXIFCQI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in human HEK-293 cells assessed as inhibition of glutamate-induced intracellular calcium mobilization
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 317.14, ALogP 3.46, HBA 3, HBD 0, PSA 56.03, QED 0.46
Compound (SMILES): Cc1cccc(C#Cc2cc(Cl)cc(C#N)c2)n1
InChIKey: KPBCHNHJGCLRLO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in human HEK-293 cells assessed as inhibition of glutamate-induced intracellular calcium mobilization
Measurement: IC50 = 1.22 nM (pChEMBL 8.90999984741211)
Descriptors: MW 252.7, ALogP 3.31, HBA 2, HBD 0, PSA 36.68, QED 0.67
Compound (SMILES): Cc1cccc(C#Cc2cc(F)cc(C#N)c2)n1
InChIKey: ZGEXQIMQZVRTDZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in human HEK-293 cells assessed as inhibition of glutamate-induced intracellular calcium mobilization
Measurement: IC50 = 1.22 nM (pChEMBL 8.90999984741211)
Descriptors: MW 236.25, ALogP 2.8, HBA 2, HBD 0, PSA 36.68, QED 0.66
Compound (SMILES): Cc1cccc(C#Cc2cc(I)cc(C#N)c2)n1
InChIKey: YHTXJRZMHVUSFD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in human HEK-293 cells assessed as inhibition of glutamate-induced intracellular calcium mobilization
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 344.15, ALogP 3.27, HBA 2, HBD 0, PSA 36.68, QED 0.54
Compound (SMILES): Cc1ccc(C#Cc2cc(C#N)cc([N+](=O)[O-])c2)nc1
InChIKey: XGVCFRWPSGKHTB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in human HEK-293 cells assessed as inhibition of glutamate-induced intracellular calcium mobilization
Measurement: IC50 = 2.64 nM (pChEMBL 8.579999923706055)
Descriptors: MW 263.26, ALogP 2.57, HBA 4, HBD 0, PSA 79.82, QED 0.45
Compound (SMILES): Cc1ccc(C#Cc2cc(Br)cc([N+](=O)[O-])c2)nc1
InChIKey: OOOZIPQRABUSIX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in human HEK-293 cells assessed as inhibition of glutamate-induced intracellular calcium mobilization
Measurement: IC50 = 7.36 nM (pChEMBL 8.130000114440918)
Descriptors: MW 317.14, ALogP 3.46, HBA 3, HBD 0, PSA 56.03, QED 0.46
Compound (SMILES): Cc1ccc(C#Cc2cc(Cl)cc(C#N)c2)nc1
InChIKey: ZVYCURFJPLDNOC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in human HEK-293 cells assessed as inhibition of glutamate-induced intracellular calcium mobilization
Measurement: IC50 = 1.22 nM (pChEMBL 8.90999984741211)
Descriptors: MW 252.7, ALogP 3.31, HBA 2, HBD 0, PSA 36.68, QED 0.67
Compound (SMILES): Cc1ccc(C#Cc2cc(F)cc(C#N)c2)nc1
InChIKey: PSGSOBLFSSNKNX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in human HEK-293 cells assessed as inhibition of glutamate-induced intracellular calcium mobilization
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 236.25, ALogP 2.8, HBA 2, HBD 0, PSA 36.68, QED 0.66
Compound (SMILES): Cc1ccc(C#Cc2cc(Br)cc(C#N)c2)nc1
InChIKey: GAHUZWOAZDHGDG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in human HEK-293 cells assessed as inhibition of glutamate-induced intracellular calcium mobilization
Measurement: IC50 = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 297.15, ALogP 3.42, HBA 2, HBD 0, PSA 36.68, QED 0.7
Compound (SMILES): N#Cc1cc(C#Cc2ccccn2)cc([N+](=O)[O-])c1
InChIKey: SCEZDEAWHINYOD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in human HEK-293 cells assessed as inhibition of glutamate-induced intracellular calcium mobilization
Measurement: IC50 = 1.32 nM (pChEMBL 8.880000114440918)
Descriptors: MW 249.23, ALogP 2.26, HBA 4, HBD 0, PSA 79.82, QED 0.44
Compound (SMILES): O=[N+]([O-])c1cc(Br)cc(C#Cc2ccccn2)c1
InChIKey: YVVSESNPDYPGBD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in human HEK-293 cells assessed as inhibition of glutamate-induced intracellular calcium mobilization
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 303.12, ALogP 3.15, HBA 3, HBD 0, PSA 56.03, QED 0.46
Compound (SMILES): N#Cc1cc(Cl)cc(C#Cc2ccccn2)c1
InChIKey: ROJRIPXOEQUZDO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in human HEK-293 cells assessed as inhibition of glutamate-induced intracellular calcium mobilization
Measurement: IC50 = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 238.68, ALogP 3.01, HBA 2, HBD 0, PSA 36.68, QED 0.66
Compound (SMILES): N#Cc1cc(F)cc(C#Cc2ccccn2)c1
InChIKey: MEZOEZSKPXUIJA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in human HEK-293 cells assessed as inhibition of glutamate-induced intracellular calcium mobilization
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 222.22, ALogP 2.49, HBA 2, HBD 0, PSA 36.68, QED 0.64
Compound (SMILES): O=[N+]([O-])c1cc(F)cc(C#Cc2ccccn2)c1
InChIKey: GUEBWFJZKAZCQM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in human HEK-293 cells assessed as inhibition of glutamate-induced intracellular calcium mobilization
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 242.21, ALogP 2.53, HBA 3, HBD 0, PSA 56.03, QED 0.44
Compound (SMILES): O=[N+]([O-])c1cc(I)cc(C#Cc2ccccn2)c1
InChIKey: VTDYPODSGWFGAA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in human HEK-293 cells assessed as inhibition of glutamate-induced intracellular calcium mobilization
Measurement: IC50 = 2.09 nM (pChEMBL 8.680000305175781)
Descriptors: MW 350.12, ALogP 2.99, HBA 3, HBD 0, PSA 56.03, QED 0.34
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC1=CC[C@H]([C@@H]2CC(=O)NC2=O)O[C@@H]1O
InChIKey: DHMXAXCAWHUFET-HVFQXGRFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B catalytic domain using pNPP as substrate assessed as pNP release
Measurement: IC50 = 23810 nM (pChEMBL 4.619999885559082)
Descriptors: MW 415.57, ALogP 4.88, HBA 4, HBD 2, PSA 75.63, QED 0.39
Compound (SMILES): CO[C@H]1O[C@@H]([C@@H]2CC(=O)NC2=O)CC=C1CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIKey: JCZZVHJOSFEULF-UTNVMCOPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B catalytic domain using pNPP as substrate assessed as pNP release
Measurement: IC50 = 39670 nM (pChEMBL 4.400000095367432)
Descriptors: MW 429.6, ALogP 5.54, HBA 4, HBD 1, PSA 64.63, QED 0.35
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(=C\C[C@H]1OC(=O)C=C1CO)CO
InChIKey: ZPTKQNSPWUWKEN-QAXNIAIFSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Binding affinity at PKCalpha after 1 hr by luminescent kinase assay
Measurement: IC50 = 40350 nM (pChEMBL 4.389999866485596)
Descriptors: MW 402.58, ALogP 5.34, HBA 4, HBD 2, PSA 66.76, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cccnc1
InChIKey: QAOMWMNQOYMGAR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL T315I mutant using [EAIYAAPFAKKK] peptide substrate after 2 hrs by TR-FRET assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 492.55, ALogP 4.81, HBA 4, HBD 1, PSA 48.47, QED 0.53