lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)cc(C)c1=O
InChIKey: GTKXPBNPVIGANR-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by TR-FRET assay
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 439.49, ALogP 3.78, HBA 6, HBD 1, PSA 86.16, QED 0.52
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CC=CC[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: COXMYUPLYFUFJS-KTBGKDHWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain membranes
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 597.72, ALogP 1.65, HBA 6, HBD 6, PSA 176.64, QED 0.16
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CC=C[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: FFXSSGPCMCLJML-YTRKHUOHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain membranes
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 583.69, ALogP 1.26, HBA 6, HBD 6, PSA 176.64, QED 0.17
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: NXHQOFJMQKJPHO-ABTFIVDISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain membranes
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 587.68, ALogP 0.16, HBA 7, HBD 6, PSA 188.08, QED 0.17
Compound (SMILES): Oc1ccc(/C=N/c2cccc3ccccc23)c(O)c1
InChIKey: RJBRMIUDYFYKSS-WOJGMQOQSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21(DE3) using L-dihydroorotate as substrate after 10 mins by DCIP dye reduction assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 263.3, ALogP 4, HBA 3, HBD 2, PSA 52.82, QED 0.69
Compound (SMILES): CC(=O)c1sc(Nc2ccc(C)c(Cl)c2)nc1C
InChIKey: SBNXUOFSARYYOV-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 = 3937 nM (pChEMBL 5.409999847412109)
Descriptors: MW 280.78, ALogP 4.36, HBA 4, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): COc1ccc(NC(=O)C(C)Nc2nc3c(cnn3-c3ccccc3Cl)c(=O)[nH]2)cc1
InChIKey: NGJKWXIPEUHCJA-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Binding affinity to PDE7A1 catalytic domain (130 to 482 amino acid residues) using [3H]cGMP as substrate after 15 mins by liquid scintillation counter
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.88, ALogP 3.21, HBA 7, HBD 3, PSA 113.93, QED 0.43
Compound (SMILES): CNc1nc(Nc2cc(OC)c(C(=O)N3CCOCC3)cc2Cl)ncc1C(F)(F)F
InChIKey: SVEVIOJHBKLRMH-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: LabChip Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In a polypropylene plate, LRRK2, fluorescently-labeled peptide substrate, ATP and test compound were incubated together. Using a LabChip 3000 (Caliper Life Sciences), after the reaction the substrate was separated by capillary electrophoresis into two populations: phosphorylated and unphosphorylated. The relative amounts of each were quantitated by fluorescence intensity.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 445.83, ALogP 3.42, HBA 7, HBD 2, PSA 88.61, QED 0.73
Compound (SMILES): CCNc1nc(Nc2cc(OC)c(C(=O)N3CCOCC3)cc2Cl)ncc1C(F)(F)F
InChIKey: LGBCWOJYVPMCOV-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: LabChip Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In a polypropylene plate, LRRK2, fluorescently-labeled peptide substrate, ATP and test compound were incubated together. Using a LabChip 3000 (Caliper Life Sciences), after the reaction the substrate was separated by capillary electrophoresis into two populations: phosphorylated and unphosphorylated. The relative amounts of each were quantitated by fluorescence intensity.
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 459.86, ALogP 3.81, HBA 7, HBD 2, PSA 88.61, QED 0.68
Compound (SMILES): CNc1nc(Nc2cc(OC)c(C(=O)N3CCOCC3)cc2F)ncc1C(F)(F)F
InChIKey: LFPDXQUROLLAAU-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: LabChip Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In a polypropylene plate, LRRK2, fluorescently-labeled peptide substrate, ATP and test compound were incubated together. Using a LabChip 3000 (Caliper Life Sciences), after the reaction the substrate was separated by capillary electrophoresis into two populations: phosphorylated and unphosphorylated. The relative amounts of each were quantitated by fluorescence intensity.
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 429.37, ALogP 2.9, HBA 7, HBD 2, PSA 88.61, QED 0.71
Compound (SMILES): CNc1nc(Nc2ccc(C(=O)N3CCOCC3)c(F)c2OC)ncc1C(F)(F)F
InChIKey: VAHWMDOBYWCXJU-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: LabChip Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In a polypropylene plate, LRRK2, fluorescently-labeled peptide substrate, ATP and test compound were incubated together. Using a LabChip 3000 (Caliper Life Sciences), after the reaction the substrate was separated by capillary electrophoresis into two populations: phosphorylated and unphosphorylated. The relative amounts of each were quantitated by fluorescence intensity.
Measurement: Ki = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 429.37, ALogP 2.9, HBA 7, HBD 2, PSA 88.61, QED 0.71
Compound (SMILES): CNc1nc(Nc2cc(F)c(C(=O)N3CCOCC3)cc2OC)ncc1C(F)(F)F
InChIKey: XRGIIJXYVHEZPX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: LabChip Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In a polypropylene plate, LRRK2, fluorescently-labeled peptide substrate, ATP and test compound were incubated together. Using a LabChip 3000 (Caliper Life Sciences), after the reaction the substrate was separated by capillary electrophoresis into two populations: phosphorylated and unphosphorylated. The relative amounts of each were quantitated by fluorescence intensity.
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 429.37, ALogP 2.9, HBA 7, HBD 2, PSA 88.61, QED 0.71
Compound (SMILES): CCNc1nc(Nc2cc(F)c(C(=O)N3CCOCC3)cc2OC)ncc1C(F)(F)F
InChIKey: XCFLWTZSJYBCPF-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human wild type GST-tagged LRRK2 (970 to 2527 residues) preincubated for 30 mins followed by fluorescein-LRRKtide substrate addition after 2 hrs by TR-FRET assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 443.4, ALogP 3.29, HBA 7, HBD 2, PSA 88.61, QED 0.66
Compound (SMILES): CNc1nc(Nc2ccc(-c3nnnn3C)cc2Cl)ncc1C(F)(F)F
InChIKey: WWSWXMYEELUOBP-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Lanthascreen Binding Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 384 well proxiplates F black, shallow well plates LRRK2, Eu-anti-GST-antibody, Alexa Fluor Kinase tracer 236 and test compound were incubated together. Binding of the Alexa Fluor tracer to a kinase was detected by addition of a Eu-labeled anti-GST antibody. Binding of the tracer and antibody to a kinase results in a high degree of FRET, whereas displacement of the tracer with a kinase inhibitor results in a loss of FRET.
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 384.75, ALogP 3.12, HBA 8, HBD 2, PSA 93.44, QED 0.71
Compound (SMILES): CNc1nc(Nc2cc(F)c(S(C)(=O)=O)cc2OC)ncc1C(F)(F)F
InChIKey: RJNFWPNXSNQTBW-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: In vitro LRRK2 Lanthascreen Binding Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 384 well proxiplates F black, shallow well plates LRRK2, Eu-anti-GST-antibody, Alexa Fluor Kinase tracer 236 and test compound were incubated together.Binding of the Alexa Fluor "tracer" to a kinase was detected by addition of a Eu-labeled anti-GST antibody. Binding of the tracer and antibody to a kinase results in a high degree of FRET, whereas displacement of the tracer with a kinase inhibitor results in a loss of FRET.Assay conditions and materials used were as follows: Final Assay Conditions:GST-LRRK2 G2019S 10 nM; Eu-anti-GST-antibody 2 nMKinase tracer 236 8.5 nM; Kinase reaction time: 1 hour; Temperature: ambient; Total volume: 15 ul; DMSO: 1%; Materials: 384 well proxiplates F black shallow well Perkin Elmer cat#6008260Kinase: LRRK2 G2019S Invitrogen cat #PV4882(LOT 567054A). Eu-labeled anti-GST antibody Invitrogen cat #PV5594Alexa Fluor.
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 394.35, ALogP 2.83, HBA 7, HBD 2, PSA 93.21, QED 0.75
Compound (SMILES): CCNc1nc(Nc2cc3c(cc2OC)C(=O)N(CC(C)(C)O)C3)ncc1C(F)(F)F
InChIKey: ZHMRQZAPJXOLBW-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Lanthascreen Binding Assay: his assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 384 well proxiplates F black, shallow well plates LRRK2, Eu-anti-GST-antibody, Alexa Fluor Kinase tracer 236 and test compound were incubated together. Binding of the Alexa Fluor tracer to a kinase was detected by addition of a Eu-labeled anti-GST antibody. Binding of the tracer and antibody to a kinase results in a high degree of FRET, whereas displacement of the tracer with a kinase inhibitor results in a loss of FRET. Assay conditions and materials used were as follows:Final Assay Conditions:GST-LRRK2 G2019S 10 nMEu-anti-GST-antibody 2 nMKinase tracer 236 8.5 nMKinase reaction time: 1 hourTemperature: ambientTotal volume: 15 ulDMSO 1%Materials:384 well proxiplates F black shallow well Perkin Elmer cat#6008260Kinase: LRRK2 G2019S Invitrogen cat #PV4882(LOT 567054A).
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 439.44, ALogP 3.41, HBA 7, HBD 3, PSA 99.61, QED 0.61
Compound (SMILES): COc1cc(C(=O)N2CCOCC2)ccc1Nc1ncc(Cl)c(OC)n1
InChIKey: GHGGWNFLWFGEOC-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: LabChip Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In a polypropylene plate, LRRK2, fluorescently-labeled peptide substrate, ATP and test compound were incubated together. Using a LabChip 3000 (Caliper Life Sciences), after the reaction the substrate was separated by capillary electrophoresis into two populations: phosphorylated and unphosphorylated. The relative amounts of each were quantitated by fluorescence intensity.
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 378.82, ALogP 2.36, HBA 7, HBD 1, PSA 85.81, QED 0.85
Compound (SMILES): CN1C(=N)N[C@@]2(c3cc(-c4cccc(C#N)c4)cs3)CN(c3ccc(F)cc3)C[C@H]2C1=O
InChIKey: QDOSQUWDMMMXHC-RDPSFJRHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate preincubated for 30 mins followed by substrate/NADPH addition measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 445.52, ALogP 3.75, HBA 5, HBD 2, PSA 83.22, QED 0.64
Compound (SMILES): CN1CC2C=C(c3cncc(Cl)c3)CC(C2)C1
InChIKey: KISYGAAWAUCCJZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-EP1 cells
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 248.76, ALogP 3.09, HBA 2, HBD 0, PSA 16.13, QED 0.76
Compound (SMILES): N#Cc1cncc(C2=CC3CNCC(C2)C3)c1
InChIKey: DEXLAAAKAUMETM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-EP1 cells
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 225.3, ALogP 1.97, HBA 3, HBD 1, PSA 48.71, QED 0.79
Compound (SMILES): N#Cc1cncc(C2=C[C@H]3CNC[C@@H](C2)C3)c1
InChIKey: DEXLAAAKAUMETM-WDEREUQCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR high sensitivity form expressed in human SH-EP1 cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 225.3, ALogP 1.97, HBA 3, HBD 1, PSA 48.71, QED 0.79
Compound (SMILES): Clc1cccc(Oc2cncc(C3=CC4CNCC(C3)C4)c2)c1
InChIKey: SJGHGXWQPNNDCN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-EP1 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 326.83, ALogP 4.54, HBA 3, HBD 1, PSA 34.15, QED 0.9
Compound (SMILES): Clc1ccccc1Oc1cncc(C2=CC3CNCC(C2)C3)c1
InChIKey: DMDHFLXQSOBORU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-EP1 cells
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 326.83, ALogP 4.54, HBA 3, HBD 1, PSA 34.15, QED 0.9
Compound (SMILES): COc1ccc(Oc2cncc(C3=CC4CNCC(C3)C4)c2)cc1
InChIKey: ZAGVNQCMOLWFKV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-EP1 cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 322.41, ALogP 3.9, HBA 4, HBD 1, PSA 43.38, QED 0.93
Compound (SMILES): COc1cccc(Oc2cncc(C3=CC4CNCC(C3)C4)c2)c1
InChIKey: GIUMMCXYLUQIND-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-EP1 cells
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 322.41, ALogP 3.9, HBA 4, HBD 1, PSA 43.38, QED 0.93
Compound (SMILES): COc1ccc(-c2nsc(C)c2C(=O)/N=C(\N)NCc2cc(Cl)c(NC(=O)CN3CCC3)c(Cl)c2)cc1
InChIKey: ONJQQUAGPQLJGS-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP 695 Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production after overnight incubation by ELISA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 561.5, ALogP 4.32, HBA 6, HBD 3, PSA 121.94, QED 0.28
Compound (SMILES): COc1ccc(-c2nsc(C)c2C(=O)/N=C(\N)NCc2cc(C)c(NC(=O)CN3CCC3)c(Cl)c2)cc1
InChIKey: MAZOCELXDHAJLH-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP 695 Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production after overnight incubation by ELISA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 541.08, ALogP 3.98, HBA 6, HBD 3, PSA 121.94, QED 0.29
Compound (SMILES): COc1ccc(-c2nsc(C)c2C(=O)/N=C(\N)NCc2cc(Cl)c(N)c(Cl)c2)cc1
InChIKey: DPJQBOWFYJTIJB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP 695 Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production after overnight incubation by ELISA
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 464.38, ALogP 4.26, HBA 5, HBD 3, PSA 115.62, QED 0.3
Compound (SMILES): COc1ccc(-c2nsc(C)c2C(=O)/N=C(\N)NCc2cc(Cl)c(NC(C)=O)c(Cl)c2)cc1
InChIKey: LMPLDVJAORQVGC-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP 695 Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production after overnight incubation by ELISA
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 506.42, ALogP 4.64, HBA 5, HBD 3, PSA 118.7, QED 0.33
Compound (SMILES): COc1ccc(-c2noc(C)c2C(=O)/N=C(\N)NCc2cc(Cl)cc(Cl)c2)cc1
InChIKey: DFAMLAZFSKMPLB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP 695 Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production after overnight incubation by ELISA
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 433.3, ALogP 4.21, HBA 4, HBD 2, PSA 102.74, QED 0.46
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc([C@H]2CN(CCO)C[C@@H]2C(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: SGKCFBSHEIOVRA-XPYDGVJRSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes in presence of NADPH by LC-MS/MS method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 505.02, ALogP 4.22, HBA 5, HBD 4, PSA 107.69, QED 0.27
Compound (SMILES): CC(C)(O)CN1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)C1
InChIKey: KDHZEOLHBGWCJL-PAJWBHGYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes in presence of NADPH by LC-MS/MS method
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 533.07, ALogP 5, HBA 5, HBD 4, PSA 107.69, QED 0.24
Compound (SMILES): CNc1ccn2ncc(C(=O)Nc3cc(C)nn3-c3cccc(Cl)c3)c2n1
InChIKey: GRKVHVFMHBOEFZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.83, ALogP 3.17, HBA 7, HBD 2, PSA 89.14, QED 0.57
Compound (SMILES): O=C(Nc1cccnc1-c1cccc(Cl)c1)c1cnn2cccnc12
InChIKey: MQGLDOPILNOMIH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.78, ALogP 3.7, HBA 5, HBD 1, PSA 72.18, QED 0.61
Compound (SMILES): O=C(Nc1ccncc1-c1cccc(Cl)c1)c1cnn2cccnc12
InChIKey: GJJWKAPPVNNWLJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of purified JAK2 incubated for 30 mins
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 349.78, ALogP 3.7, HBA 5, HBD 1, PSA 72.18, QED 0.61
Compound (SMILES): Cc1cc(NC(=O)c2cnn3cccnc23)c(-c2cccc(Cl)c2)cn1
InChIKey: MHVVFDUISIWISF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.81, ALogP 4.01, HBA 5, HBD 1, PSA 72.18, QED 0.6
Compound (SMILES): Cn1cc(-c2cccc(Cl)c2)c(NC(=O)c2cnn3cccnc23)n1
InChIKey: OSUIVZWZMLHYTB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.79, ALogP 3.04, HBA 6, HBD 1, PSA 77.11, QED 0.61
Compound (SMILES): Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cccc(Cl)c2)n1
InChIKey: QOQWGXFCUOWNQI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.79, ALogP 3.04, HBA 6, HBD 1, PSA 77.11, QED 0.61
Compound (SMILES): O=C(Nc1c[nH]nc1-c1cccc(Cl)c1)c1cnn2cccnc12
InChIKey: WUGATYAZBCNSNU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of purified JAK2 incubated for 30 mins
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 338.76, ALogP 3.03, HBA 5, HBD 2, PSA 87.97, QED 0.6
Compound (SMILES): Cn1cc(NC(=O)c2cnn3ccc(N)nc23)c(-c2cccc(Cl)c2)n1
InChIKey: TTWJUJRTJUODCG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.8, ALogP 2.62, HBA 7, HBD 2, PSA 103.13, QED 0.58
Compound (SMILES): Nc1ccn2ncc(C(=O)Nc3c[nH]nc3-c3cccc(Cl)c3)c2n1
InChIKey: HCHBQMYGEZFZQS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of purified JAK2 incubated for 30 mins
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 353.77, ALogP 2.61, HBA 6, HBD 3, PSA 113.99, QED 0.52
Compound (SMILES): Nc1ccn2ncc(C(=O)Nc3conc3-c3cccc(Cl)c3)c2n1
InChIKey: LVTOASRSQVQBSU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of purified JAK2 incubated for 30 mins
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 354.76, ALogP 2.87, HBA 7, HBD 2, PSA 111.34, QED 0.58
Compound (SMILES): Cc1nc(-c2cccc(Cl)c2)c(NC(=O)c2cnn3ccc(N)nc23)s1
InChIKey: NPRMPQSNJGVJOQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of purified JAK2 incubated for 30 mins
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 384.85, ALogP 3.65, HBA 7, HBD 2, PSA 98.2, QED 0.56
Compound (SMILES): CCc1cc(O)c(Oc2ccc(C(N)=O)cc2F)cc1F
InChIKey: QUHARGDBJJUOEB-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli DH5alpha FabI in the presence of NADH using crotonyl CoA as substrate by measuring NADH consumption rate
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 293.27, ALogP 3.12, HBA 3, HBD 2, PSA 72.55, QED 0.91
Compound (SMILES): OCCc1cc(-c2cncc(OC[C@@H]3CCCN3)c2)on1
InChIKey: AZBCGDLXFUVTPO-ZDUSSCGKSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Agonist activity at human alpha1beta1gammadelta nAChR expressed in human TE671/RD cells assessed as stimulation of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 289.34, ALogP 1.4, HBA 6, HBD 2, PSA 80.41, QED 0.84
Compound (SMILES): OCCCc1cc(-c2cncc(OC[C@@H]3CCCN3)c2)on1
InChIKey: MCKKZFLYGFKKCU-AWEZNQCLSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Agonist activity at human alpha1beta1gammadelta nAChR expressed in human TE671/RD cells assessed as stimulation of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 303.36, ALogP 1.79, HBA 6, HBD 2, PSA 80.41, QED 0.81
Compound (SMILES): CN1CCC[C@H]1COc1cncc(-c2cc(CCO)no2)c1
InChIKey: CEVPPNAINXEGSH-AWEZNQCLSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at human alpha1beta1gammadelta nAChR expressed in human TE671/RD cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 303.36, ALogP 1.74, HBA 6, HBD 1, PSA 71.62, QED 0.88
Compound (SMILES): COCCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: OQLGGCKCIDDCBN-ZDUSSCGKSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at human alpha1beta1gammadelta nAChR expressed in human TE671/RD cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 289.34, ALogP 1.67, HBA 6, HBD 1, PSA 69.41, QED 0.84
Compound (SMILES): FC(F)CCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: MDQRTKPORXDJTI-LBPRGKRZSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at human alpha1beta1gammadelta nAChR expressed in human TE671/RD cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 309.32, ALogP 2.68, HBA 5, HBD 1, PSA 60.18, QED 0.85
Compound (SMILES): FCCCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: KZXHYOKRCVIUQQ-ZDUSSCGKSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at human alpha1beta1gammadelta nAChR expressed in human TE671/RD cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 291.33, ALogP 2.38, HBA 5, HBD 1, PSA 60.18, QED 0.85
Compound (SMILES): c1ncc(-c2cc(CCN3CCOCC3)no2)cc1OC[C@@H]1CCN1
InChIKey: BSDAIAUGUUFZOR-INIZCTEOSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Agonist activity at human alpha1beta1gammadelta nAChR expressed in human TE671/RD cells assessed as stimulation of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 344.42, ALogP 1.35, HBA 7, HBD 1, PSA 72.65, QED 0.81
Compound (SMILES): c1ncc(-c2cc(CCN3CCOCC3)no2)cc1OC[C@@H]1CCCN1
InChIKey: OLOFNTFJYWPNBX-KRWDZBQOSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Agonist activity at human alpha1beta1gammadelta nAChR expressed in human TE671/RD cells assessed as stimulation of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 358.44, ALogP 1.74, HBA 7, HBD 1, PSA 72.65, QED 0.81
Compound (SMILES): CCNC(=O)OCCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: RBLSIFSCIAMBSU-AWEZNQCLSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at human alpha1beta1gammadelta nAChR expressed in human TE671/RD cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 346.39, ALogP 1.77, HBA 7, HBD 2, PSA 98.51, QED 0.75
Compound (SMILES): CCNC(=O)OCCc1cc(-c2cncc(OC[C@@H]3CCCN3)c2)on1
InChIKey: WYJACLVBUWRJLU-HNNXBMFYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Agonist activity at human alpha1beta1gammadelta nAChR expressed in human TE671/RD cells assessed as stimulation of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 360.41, ALogP 2.16, HBA 7, HBD 2, PSA 98.51, QED 0.74
Compound (SMILES): COc1cc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)ccn1
InChIKey: OBUFHLXWKKVZEG-VFYYNSAKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]NTI from delta opioid receptor expressed in CHO cells after 1 hr
Measurement: Ki = 160.4 nM (pChEMBL 6.789999961853027)
Descriptors: MW 477.56, ALogP 2.16, HBA 7, HBD 3, PSA 104.15, QED 0.61
Compound (SMILES): COc1cnccc1C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: XQHYYYJKKZCRGF-PWRWGUARSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]Naloxone from mu opioid receptor expressed in CHO cells after 1 hr
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 477.56, ALogP 2.16, HBA 7, HBD 3, PSA 104.15, QED 0.61
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccnnc1
InChIKey: UVRCIWIYURYENI-SZSHLTAVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]NTI from delta opioid receptor expressed in CHO cells after 1 hr
Measurement: Ki = 419.9 nM (pChEMBL 6.380000114440918)
Descriptors: MW 448.52, ALogP 1.54, HBA 7, HBD 3, PSA 107.81, QED 0.65
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccncn1
InChIKey: JMTLZAXUTRWYOQ-QODBOBSJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]NTI from delta opioid receptor expressed in CHO cells after 1 hr
Measurement: Ki = 339.6 nM (pChEMBL 6.46999979019165)
Descriptors: MW 448.52, ALogP 1.54, HBA 7, HBD 3, PSA 107.81, QED 0.65
Compound (SMILES): O=C(NO)c1cccc(-c2cn(CSc3ccccc3)nn2)c1
InChIKey: DORPIZJGSLWDIY-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 by fluorometric assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 326.38, ALogP 2.81, HBA 6, HBD 2, PSA 80.04, QED 0.43
Compound (SMILES): O=C(NO)c1cccc(-c2cn(CCc3ccsc3)nn2)c1
InChIKey: AIOBOFRJLHUCLQ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 by fluorometric assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 314.37, ALogP 2.37, HBA 6, HBD 2, PSA 80.04, QED 0.56
Compound (SMILES): O=C(NO)c1cccc(-c2cn(CCc3ccccc3)nn2)c1
InChIKey: HWLOIPFPGVBJBC-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 by fluorometric assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 308.34, ALogP 2.31, HBA 5, HBD 2, PSA 80.04, QED 0.56
Compound (SMILES): O=C(NO)c1cccc(-c2cn(Cc3ccccc3)nn2)c1
InChIKey: NMOSUYKJZIGNFZ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 by fluorometric assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 294.31, ALogP 2.11, HBA 5, HBD 2, PSA 80.04, QED 0.57
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4nc(Nc5ccccc5)n(C)c4n3)cc2)CC1
InChIKey: ZZSYRUGQSJWOAC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition Assay: The object of this assay was to test the inventive compounds for the kinase inhibitory activity in vitro. In this assay, an isotopic labeling method was used to label the gamma phosphate group on ATP. EGFR (including wild type, L858R mutant type and L858R/T790M double mutant type), VEGFR2, ALK, BTK, c-KIT, c-SRC, MET, PDGFRalpha and FLT3 kinases were tested in vitro for the activity inhibition. Staurosporine was used as a reference molecule (or referred to as a positive control). The kinase inhibitory activities of the tested compounds were expressed in the IC50 value (half inhibition concentration) or the kinase activity inhibitory rate by the tested compounds at 10 uM. The IC50 value can be obtained by the calculation of the inhibitory rates at a series of different concentrations of the tested compounds. 1. Materials:  20mM 3-(N-morpholinyl)propylsulfonic acid (MOPS);  1mM Ethylenediaminetetraacetic acid (EDTA);  0.01% Polyethylene glycol lauryl ether (Brij-35).
Measurement: IC50 = 522 nM (pChEMBL 6.28000020980835)
Descriptors: MW 414.52, ALogP 3.6, HBA 8, HBD 2, PSA 74.14, QED 0.52
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4nc(Nc5ccccc5)n(C5CC5)c4n3)cc2)CC1
InChIKey: WABPITVYBFPGOY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition Assay: The object of this assay was to test the inventive compounds for the kinase inhibitory activity in vitro. In this assay, an isotopic labeling method was used to label the gamma phosphate group on ATP. EGFR (including wild type, L858R mutant type and L858R/T790M double mutant type), VEGFR2, ALK, BTK, c-KIT, c-SRC, MET, PDGFRalpha and FLT3 kinases were tested in vitro for the activity inhibition. Staurosporine was used as a reference molecule (or referred to as a positive control). The kinase inhibitory activities of the tested compounds were expressed in the IC50 value (half inhibition concentration) or the kinase activity inhibitory rate by the tested compounds at 10 uM. The IC50 value can be obtained by the calculation of the inhibitory rates at a series of different concentrations of the tested compounds. 1. Materials:  20mM 3-(N-morpholinyl)propylsulfonic acid (MOPS);  1mM Ethylenediaminetetraacetic acid (EDTA);  0.01% Polyethylene glycol lauryl ether (Brij-35).
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 440.56, ALogP 4.4, HBA 8, HBD 2, PSA 74.14, QED 0.46
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4nc(Nc5ccccc5)n(C5CCCC5)c4n3)cc2)CC1
InChIKey: QPOURHROVVCOHC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR phosphorylation in human NCI-H1975 cells incubated for 8 hrs by Western blotting method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 468.61, ALogP 5.18, HBA 8, HBD 2, PSA 74.14, QED 0.4
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4nc(Nc5ccccc5)[nH]c4n3)cc2)CC1
InChIKey: FKSOXOHTTFKOQL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 400.49, ALogP 3.59, HBA 7, HBD 3, PSA 85, QED 0.47
Compound (SMILES): Nc1nnc(CCSCCc2nnc(NC(=O)Cc3ccccc3)s2)s1
InChIKey: SWXIKLMDWGQGKU-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Uncompetitive inhibition of human kidney glutaminase (124 to 669) assessed as reduction of glutamine hydrolysis by double-reciprocal plot analysis
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 406.56, ALogP 2.67, HBA 9, HBD 2, PSA 106.68, QED 0.53
Compound (SMILES): N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F
InChIKey: KRNAOFGYEFKHPB-ANJVHQHFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using 7-benzyloxy-4-trifluoromethylcoumarin as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 534.57, ALogP 4.49, HBA 7, HBD 2, PSA 119.13, QED 0.37
Compound (SMILES): Cc1cc(O)n2nc(SCc3cccc(Cl)c3)nc2n1
InChIKey: BREFQHHKHCSFTB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant GST-tagged EGFR L858R/T790M mutant expressed in baculovirus expression system reduction in phosphorylation using tyrosine 4 peptide as substrate after 60 mins FRET based Z'-LYTE assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 306.78, ALogP 3.08, HBA 6, HBD 1, PSA 63.31, QED 0.75
Compound (SMILES): CC1(C)CN(CC/C=C2/c3cc(C(=O)O)ccc3OCc3ncccc32)C[C@H](c2ccc(Cl)cc2)[C@H]1O
InChIKey: QKMUXXQVPOBBPT-VQMMKQGYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1 assessed as inhibition of CCL3-induced chemotaxis by cell based assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 519.04, ALogP 5.63, HBA 5, HBD 2, PSA 82.89, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cc[n+]([O-])cc2)cc1
InChIKey: JRWROCIMSDXGOZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 receptor (unknown origin) by buffer chemotaxis assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 444.94, ALogP 4.3, HBA 4, HBD 1, PSA 90.18, QED 0.36
Compound (SMILES): O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCNCC2)c1O)Nc1cccc(F)c1Cl
InChIKey: YQYFEGTYCUQBEI-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to CXCR2
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 463.32, ALogP 3.08, HBA 5, HBD 4, PSA 110.77, QED 0.52
Compound (SMILES): C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNC(C)(C)C)c4ccc(C(F)(F)F)c(F)c4)CC3)c21
InChIKey: OSDYJCFGRBVWAT-WRWLIDTKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in human LNCAP cells assessed as phosphorylation of PRAS40 at Thr246 after 1.5 hrs
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 523.58, ALogP 4, HBA 6, HBD 2, PSA 81.59, QED 0.58
Compound (SMILES): C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNC(C)(C)CO)c4ccc(C(F)(F)F)c(F)c4)CC3)c21
InChIKey: JVKUGJVIBUMCFL-WRWLIDTKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in human LNCAP cells assessed as phosphorylation of PRAS40 at Thr246 after 1.5 hrs
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 539.57, ALogP 2.97, HBA 7, HBD 3, PSA 101.82, QED 0.47
Compound (SMILES): NC(=O)C1CCN(C(=O)c2ccc(NCc3cnc4nc(N)nc(N)c4n3)cc2)CC1
InChIKey: LMKXBYYGJWCTTQ-UHFFFAOYSA-N
Target: Pteridine reductase, putative (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q581W1
Assay: Inhibition of recombinant Trypanosoma brucei PTR1 expressed in Escherichia coli BL21 (DE3) cells using H2B as substrate in presence of cytochrome c and NADPH by envision multilabel reader
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 421.47, ALogP 0.53, HBA 9, HBD 4, PSA 179.03, QED 0.46
Compound (SMILES): COC(=O)C1CCN(C(=O)c2ccc(NCc3cnc4nc(N)nc(N)c4n3)cn2)CC1
InChIKey: KIZAIPYPBOOMIP-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of recombinant Leishmania major PTR1 expressed in Escherichia coli BL21 (DE3) cells using H2B as substrate in presence of cytochrome c and NADPH by envision multilabel reader
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 437.46, ALogP 0.62, HBA 11, HBD 3, PSA 175.13, QED 0.48
Compound (SMILES): COC(=O)C1CCN(C(=O)c2ccc(N(CCO)Cc3cnc4nc(N)nc(N)c4n3)cc2)CC1
InChIKey: JFXCDKAYLSVCHK-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of Leishmania major PTR1 by spectrophotometric assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 480.53, ALogP 0.61, HBA 11, HBD 3, PSA 173.68, QED 0.4
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(C(=O)N4CCC(C(=O)O)CC4)cc3)cnc2n1
InChIKey: BRALFIYXTYQKRH-UHFFFAOYSA-N
Target: Pteridine reductase, putative (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q581W1
Assay: Inhibition of recombinant Trypanosoma brucei PTR1 expressed in Escherichia coli BL21 (DE3) cells using H2B as substrate in presence of cytochrome c and NADPH by envision multilabel reader
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 422.45, ALogP 1.13, HBA 9, HBD 4, PSA 173.24, QED 0.47
Compound (SMILES): COC(C)(C)c1cc2nc(-c3cnc(N)nc3)nc(N3CCOCC3)c2s1
InChIKey: BRCOIQMZYMWNIS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin) using dioctanoylglycerol-PIP2 as substrate incubated for 30 mins in presence of TAMRA-PIP3 by fluorescence polarization assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 386.48, ALogP 2.45, HBA 9, HBD 1, PSA 99.28, QED 0.73
Compound (SMILES): COC1(c2sc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3c2C)COC1
InChIKey: XOZLHJMDLKDZAL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin) using dioctanoylglycerol-PIP2 as substrate incubated for 30 mins in presence of TAMRA-PIP3 by fluorescence polarization assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 414.49, ALogP 1.75, HBA 10, HBD 1, PSA 108.51, QED 0.68
Compound (SMILES): C/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(N)=O)c2)c1
InChIKey: NRJRCKIOCQMNMC-BHGWPJFGSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Bacillus anthracis
UniProt: A0A6L8P2U9
Assay: Non-competitive inhibition of Bacillus anthracis IMPDH preincubated for 10 mins before IMP substrate addition by spectrophotometry
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 388.86, ALogP 3.69, HBA 4, HBD 4, PSA 116.81, QED 0.36
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc3ncccc3c2)c1
InChIKey: HSVMDVBLVIVBJB-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 345.45, ALogP 5.32, HBA 2, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc3cccnc3c2)c1
InChIKey: JLXUUGWMXGRFPB-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 345.45, ALogP 5.32, HBA 2, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)Nc2cnc3ccccc3c2)c1
InChIKey: BQFJQQLFAQDPPT-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 345.45, ALogP 5.32, HBA 2, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc3ccccc3n2)c1
InChIKey: ZSXBOBMHHCDESR-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 345.45, ALogP 5.32, HBA 2, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): CC(=O)c1cccc(CNC(=O)Nc2ccc(Cl)cc2)c1
InChIKey: UPQVCGSKRBMVRP-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 302.76, ALogP 3.86, HBA 2, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): C/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIKey: LORXIJMHWYBXHQ-KBKYJPHKSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 413.83, ALogP 5.61, HBA 3, HBD 3, PSA 73.72, QED 0.35
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccccc2)c1
InChIKey: VNZJNHBOUBHACP-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 294.4, ALogP 4.78, HBA 1, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)cc2)c1
InChIKey: UGJSDSSWALXBBW-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 328.84, ALogP 5.43, HBA 1, HBD 2, PSA 41.13, QED 0.77
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(Br)cc2)c1
InChIKey: UILINQCNOUGMOK-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 373.29, ALogP 5.54, HBA 1, HBD 2, PSA 41.13, QED 0.73
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)Nc2cccc(Cl)c2)c1
InChIKey: JPVXQQIRXPTSKW-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 328.84, ALogP 5.43, HBA 1, HBD 2, PSA 41.13, QED 0.77
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(Cl)c2)c1
InChIKey: LTPNWLIOFOZNRE-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 363.29, ALogP 6.08, HBA 1, HBD 2, PSA 41.13, QED 0.68
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIKey: NTLVMPJCDHOJPI-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH in presence of 0.05% fatty acid free BSA incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 396.84, ALogP 6.45, HBA 1, HBD 2, PSA 41.13, QED 0.61
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(OC)c2)c1
InChIKey: FGTUYFYJHQBMPK-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 358.87, ALogP 5.44, HBA 2, HBD 2, PSA 50.36, QED 0.75