lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc2c(C)noc2cc1-c1ccc(C(=O)Nc2c(F)cccc2F)s1
InChIKey: GFHBVTGLYOESLW-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P84903
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 384.41, ALogP 5.7, HBA 4, HBD 1, PSA 55.13, QED 0.49
Compound (SMILES): Cc1cc2c(C)noc2cc1-c1ccc(C(=O)Nc2ccccc2F)s1
InChIKey: GEWKCEAVMAIXAJ-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P84903
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 366.42, ALogP 5.56, HBA 4, HBD 1, PSA 55.13, QED 0.52
Compound (SMILES): Cc1cc2cnn(C)c2cc1-c1ccc(C(=O)Nc2ccccc2F)s1
InChIKey: ZNPKKPWHPIOPCQ-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P84903
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 365.43, ALogP 5, HBA 4, HBD 1, PSA 46.92, QED 0.56
Compound (SMILES): Cc1cc2cn(C)nc2cc1-c1ccc(C(=O)Nc2ccccc2F)s1
InChIKey: WLQSDYBZGDXMQL-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P84903
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 365.43, ALogP 5, HBA 4, HBD 1, PSA 46.92, QED 0.56
Compound (SMILES): Cc1cc2cn(C)nc2cc1-c1ccc(C(=O)Nc2ccccc2Cl)s1
InChIKey: QMHJZOAUIUNANF-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P84903
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 381.89, ALogP 5.52, HBA 4, HBD 1, PSA 46.92, QED 0.51
Compound (SMILES): Cc1cc2cn(C)nc2cc1-c1ccc(C(=O)Nc2c(F)cccc2F)s1
InChIKey: BPNYLSZRIKTIGX-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 383.42, ALogP 5.14, HBA 4, HBD 1, PSA 46.92, QED 0.53
Compound (SMILES): Cc1nc(-c2cc(-c3ccc(C(=O)Nc4c(F)cccc4F)s3)n(C)n2)no1
InChIKey: JEUFZNLGKWYQKO-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 401.4, ALogP 4.04, HBA 7, HBD 1, PSA 85.84, QED 0.56
Compound (SMILES): Cc1nc(-c2cc(-c3ccc(C(=O)Nc4ccccc4F)s3)n(C)n2)no1
InChIKey: XUVJIRAOAVAXRJ-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P84903
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 383.41, ALogP 3.9, HBA 7, HBD 1, PSA 85.84, QED 0.58
Compound (SMILES): Cc1nc(-c2cc(-c3cnc(NC(=O)c4ccccc4Cl)s3)n(C)n2)no1
InChIKey: VWHRXGKFGZESHL-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 400.85, ALogP 3.81, HBA 8, HBD 1, PSA 98.73, QED 0.56
Compound (SMILES): Cc1nc2cc(Cl)c(-c3cnc(NC(=O)c4ccccc4Cl)s3)cc2o1
InChIKey: IHGGCZBQXGPQNY-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P84903
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 404.28, ALogP 5.82, HBA 5, HBD 1, PSA 68.02, QED 0.47
Compound (SMILES): Cc1cc2scnc2cc1-c1cnc(NC(=O)c2c(F)cccc2F)s1
InChIKey: OOAARYDDNHOJTD-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P84903
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 387.44, ALogP 5.26, HBA 5, HBD 1, PSA 54.88, QED 0.52
Compound (SMILES): Cn1c(-c2cnc(NC(=O)c3ccccc3Cl)s2)cc2ccccc21
InChIKey: AKZPSPKIPWUYBC-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P84903
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 367.86, ALogP 5.21, HBA 4, HBD 1, PSA 46.92, QED 0.54
Compound (SMILES): CCn1nc(C(F)(F)F)cc1-c1cnc(NC(=O)c2ccccc2Cl)s1
InChIKey: MURDVKZEODMGPZ-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P84903
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 400.81, ALogP 4.95, HBA 5, HBD 1, PSA 59.81, QED 0.67
Compound (SMILES): CC(C)n1nc(C(F)(F)F)cc1-c1cnc(NC(=O)c2ccccc2Cl)s1
InChIKey: BTEBBJDACLZGME-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P84903
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 414.84, ALogP 5.51, HBA 5, HBD 1, PSA 59.81, QED 0.61
Compound (SMILES): Cc1ccccc1C(=O)Nc1ncc(-c2cc(C(F)(F)F)nn2C)s1
InChIKey: JCKHGGUFNSCJBF-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P84903
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 366.37, ALogP 4.12, HBA 5, HBD 1, PSA 59.81, QED 0.76
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1cnc(NC(=O)c2ccccc2Cl)s1
InChIKey: WBPIRBLCLZUSKQ-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P84903
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 386.79, ALogP 4.47, HBA 5, HBD 1, PSA 59.81, QED 0.72
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1cnc(NC(=O)c2c(F)cccc2F)s1
InChIKey: AUYRYTZDJKXZCJ-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P84903
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 388.32, ALogP 4.09, HBA 5, HBD 1, PSA 59.81, QED 0.69
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1ncc(NC(=O)c2ccccc2Cl)s1
InChIKey: BOGAABAGZRMKTO-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P84903
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 386.79, ALogP 4.47, HBA 5, HBD 1, PSA 59.81, QED 0.72
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1sc(C(=O)Nc2c(F)cccc2F)cc1N
InChIKey: RRFKGNBUEHCQIF-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 402.35, ALogP 4.28, HBA 5, HBD 2, PSA 72.94, QED 0.64
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1sc(C(=O)Nc2ccccc2F)cc1N
InChIKey: HRRGZRVYQOLKBI-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P84903
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 384.36, ALogP 4.14, HBA 5, HBD 2, PSA 72.94, QED 0.67
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1sc(C(=O)Nc2ccccc2Cl)cc1N
InChIKey: GZRDMKKYBOTFAJ-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P84903
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 400.81, ALogP 4.66, HBA 5, HBD 2, PSA 72.94, QED 0.67
Compound (SMILES): Cn1nc(-c2ccccc2F)cc1-c1ccc(C(=O)Nc2c(F)cccc2F)s1
InChIKey: HHDZFQUYOHXTKF-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P84903
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 413.42, ALogP 5.49, HBA 4, HBD 1, PSA 46.92, QED 0.48
Compound (SMILES): Cn1nc(-c2ccccc2F)cc1-c1ccc(C(=O)Nc2c(F)cncc2F)s1
InChIKey: OYSGHQLSJZFEDB-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P84903
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 414.41, ALogP 4.88, HBA 5, HBD 1, PSA 59.81, QED 0.52
Compound (SMILES): Cn1nc(-c2ccccc2F)cc1-c1ccc(C(=O)Nc2ccncc2F)s1
InChIKey: GLJPZURHCFAEIO-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P84903
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 396.42, ALogP 4.74, HBA 5, HBD 1, PSA 59.81, QED 0.54
Compound (SMILES): Cn1nc(-c2ccccc2F)cc1-c1ccc(C(=O)Nc2ncccc2F)s1
InChIKey: MDCRNIYVGXNRNA-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P84903
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 396.42, ALogP 4.74, HBA 5, HBD 1, PSA 59.81, QED 0.54
Compound (SMILES): Cn1nc(-c2ccccc2F)cc1-c1ccc(C(=O)Nc2ncc(Cl)cc2F)s1
InChIKey: WYBQSBONLOWMSI-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P84903
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 430.87, ALogP 5.39, HBA 5, HBD 1, PSA 59.81, QED 0.47
Compound (SMILES): Cn1nc(-c2ccccc2F)cc1-c1ccc(C(=O)Nc2ccccc2Cl)s1
InChIKey: GJOWYFYOGGCDOK-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P84903
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 411.89, ALogP 5.86, HBA 4, HBD 1, PSA 46.92, QED 0.46
Compound (SMILES): Cn1nc(-c2ccccc2)cc1-c1ccc(C(=O)Nc2c(F)cccc2F)s1
InChIKey: SBXZSRFONFSDQE-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P84903
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 395.43, ALogP 5.35, HBA 4, HBD 1, PSA 46.92, QED 0.51
Compound (SMILES): Cn1nc(-c2ccccc2)cc1-c1ccc(C(=O)Nc2c(F)cncc2F)s1
InChIKey: CHDDORXKKCJWIV-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P84903
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 396.42, ALogP 4.74, HBA 5, HBD 1, PSA 59.81, QED 0.54
Compound (SMILES): Cn1nc(-c2ccccc2)cc1-c1ccc(C(=O)Nc2ccncc2F)s1
InChIKey: PVUOYXVOPFAWHK-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P84903
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 378.43, ALogP 4.6, HBA 5, HBD 1, PSA 59.81, QED 0.56
Compound (SMILES): Cn1nc(-c2ccccc2)cc1-c1ccc(C(=O)Nc2ncccc2F)s1
InChIKey: LZILUFBFRZRISY-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P84903
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 378.43, ALogP 4.6, HBA 5, HBD 1, PSA 59.81, QED 0.56
Compound (SMILES): Cn1nc(-c2ccccc2)cc1-c1ccc(C(=O)Nc2ncc(Cl)cc2F)s1
InChIKey: GPWAAAYMQAUUQB-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P84903
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 412.88, ALogP 5.26, HBA 5, HBD 1, PSA 59.81, QED 0.5
Compound (SMILES): Cn1nc(-c2ccccc2)cc1-c1ccc(C(=O)Nc2ccccc2F)s1
InChIKey: CSOKCGISQMQGLY-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P84903
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 377.44, ALogP 5.21, HBA 4, HBD 1, PSA 46.92, QED 0.53
Compound (SMILES): Cn1nc(-c2ccccc2)cc1-c1ccc(C(=O)Nc2ccccc2Cl)s1
InChIKey: FAWRABBETVKTCP-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P84903
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 393.9, ALogP 5.72, HBA 4, HBD 1, PSA 46.92, QED 0.48
Compound (SMILES): Cn1nc(-c2nccs2)cc1-c1ccc(C(=O)Nc2c(F)cccc2F)s1
InChIKey: KAUZLIOZBLLYFJ-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P84903
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 402.45, ALogP 4.8, HBA 6, HBD 1, PSA 59.81, QED 0.53
Compound (SMILES): Cn1nc(-c2nccs2)cc1-c1ccc(C(=O)Nc2c(F)cncc2F)s1
InChIKey: ZAUMNKFDDVAMTI-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P84903
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 403.44, ALogP 4.2, HBA 7, HBD 1, PSA 72.7, QED 0.55
Compound (SMILES): Cn1nc(-c2nccs2)cc1-c1ccc(C(=O)Nc2ccncc2F)s1
InChIKey: IRLDBYVLSNVEPT-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P84903
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 385.45, ALogP 4.06, HBA 7, HBD 1, PSA 72.7, QED 0.57
Compound (SMILES): Cn1nc(-c2nccs2)cc1-c1ccc(C(=O)Nc2ncccc2F)s1
InChIKey: TUMHROIRXUWFRA-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P84903
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 385.45, ALogP 4.06, HBA 7, HBD 1, PSA 72.7, QED 0.57
Compound (SMILES): Cn1nc(-c2nccs2)cc1-c1ccc(C(=O)Nc2ncc(Cl)cc2F)s1
InChIKey: HLCWYVVFTZGONF-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P84903
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 419.89, ALogP 4.71, HBA 7, HBD 1, PSA 72.7, QED 0.52
Compound (SMILES): O=S(=O)(Nc1cccc(-c2nnn[nH]2)c1)c1ccc(Cl)c(Cl)c1Cl
InChIKey: NYNVAMFIDIXLKA-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 (unknown origin) expressed in Escherichia coli assessed as fructose -2,6-bisphosphate level using fructose-6-phosphate as substrate and ATP measured after 10 mins by spectrophotometry
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 404.67, ALogP 3.63, HBA 5, HBD 2, PSA 100.63, QED 0.65
Compound (SMILES): O=S(=O)(Nc1cccc(-c2nnn[nH]2)c1)c1ccc(-c2cnco2)s1
InChIKey: ZDAAKLILNKFBOO-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 (unknown origin) expressed in Escherichia coli assessed as fructose -2,6-bisphosphate level using fructose-6-phosphate as substrate and ATP measured after 10 mins by spectrophotometry
Measurement: IC50 = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 374.41, ALogP 2.38, HBA 8, HBD 2, PSA 126.66, QED 0.55
Compound (SMILES): Cc1c(S(=O)(=O)Nc2cccc(C(=O)O)c2)sc2ccc(C(C)C)cc12
InChIKey: GMPUAEBALQTUPO-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 (unknown origin) expressed in Escherichia coli assessed as fructose -2,6-bisphosphate level using fructose-6-phosphate as substrate and ATP measured after 10 mins by spectrophotometry
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 389.5, ALogP 4.83, HBA 4, HBD 2, PSA 83.47, QED 0.65
Compound (SMILES): Cc1c(S(=O)(=O)Nc2ncc(C(=O)O)s2)sc2ccc(C(C)C)cc12
InChIKey: VPYGNBKIDNDUGA-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16877
Assay: Inhibition of PFKFB4 (unknown origin) expressed in Escherichia coli assessed as ADP level preincubated for 15 mins followed by addition of fructose-6-phosphate as substrate and ATP measured after 40 mins by luciferase assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 396.51, ALogP 4.29, HBA 6, HBD 2, PSA 96.36, QED 0.67
Compound (SMILES): Cc1nc(NS(=O)(=O)c2sc3ccc(C(C)C)cc3c2C)sc1C(=O)O
InChIKey: ZQESQZGRGLZODB-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 (unknown origin) expressed in Escherichia coli assessed as fructose -2,6-bisphosphate level using fructose-6-phosphate as substrate and ATP measured after 10 mins by spectrophotometry
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 410.54, ALogP 4.6, HBA 6, HBD 2, PSA 96.36, QED 0.64
Compound (SMILES): Cc1c(S(=O)(=O)Nc2cncc(C(=O)O)c2)sc2ccc(C(C)C)cc12
InChIKey: BQBJVIVVNFZJPE-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 (unknown origin) expressed in Escherichia coli assessed as fructose -2,6-bisphosphate level using fructose-6-phosphate as substrate and ATP measured after 10 mins by spectrophotometry
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 390.49, ALogP 4.23, HBA 5, HBD 2, PSA 96.36, QED 0.68
Compound (SMILES): Cc1c(S(=O)(=O)Nc2cccc(C(=O)O)n2)sc2ccc(C(C)C)cc12
InChIKey: DZFMVFQTXUKJGT-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 (unknown origin) expressed in Escherichia coli assessed as fructose -2,6-bisphosphate level using fructose-6-phosphate as substrate and ATP measured after 10 mins by spectrophotometry
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 390.49, ALogP 4.23, HBA 5, HBD 2, PSA 96.36, QED 0.68
Compound (SMILES): Cc1c(S(=O)(=O)Nc2cc(C(=O)O)cc([N+](=O)[O-])c2)sc2ccc(C(C)C)cc12
InChIKey: PJNYMXUZRPHRKR-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 (unknown origin) expressed in Escherichia coli assessed as fructose -2,6-bisphosphate level using fructose-6-phosphate as substrate and ATP measured after 10 mins by spectrophotometry
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 434.5, ALogP 4.74, HBA 6, HBD 2, PSA 126.61, QED 0.43
Compound (SMILES): Cc1c(S(=O)(=O)Nc2cccc(-c3nnn(CC(=O)O)n3)c2)sc2ccc(C(C)C)cc12
InChIKey: ZJRKUGJQOWVYRN-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 (unknown origin) expressed in Escherichia coli assessed as fructose -2,6-bisphosphate level using fructose-6-phosphate as substrate and ATP measured after 10 mins by spectrophotometry
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 471.56, ALogP 3.87, HBA 8, HBD 2, PSA 127.07, QED 0.42
Compound (SMILES): Cc1c(S(=O)(=O)Nc2cccc(-c3nnn[nH]3)c2)oc2ccc(C(C)C)cc12
InChIKey: RLGDHFSWRXNYEM-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 (unknown origin) expressed in Escherichia coli assessed as fructose -2,6-bisphosphate level using fructose-6-phosphate as substrate and ATP measured after 10 mins by spectrophotometry
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 397.46, ALogP 3.85, HBA 6, HBD 2, PSA 113.77, QED 0.53
Compound (SMILES): Cc1c(S(=O)(=O)Nc2cccc(C(=O)O)c2)oc2ccc(C(C)C)cc12
InChIKey: ABHSBMGUZSTJRL-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 (unknown origin) expressed in Escherichia coli assessed as fructose -2,6-bisphosphate level using fructose-6-phosphate as substrate and ATP measured after 10 mins by spectrophotometry
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 373.43, ALogP 4.36, HBA 4, HBD 2, PSA 96.61, QED 0.69
Compound (SMILES): Cc1c(S(=O)(=O)Nc2cccc(CC(=O)O)c2)sc2ccc(C(C)C)cc12
InChIKey: APBRKHSWYFZYHC-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 (unknown origin) expressed in Escherichia coli assessed as fructose -2,6-bisphosphate level using fructose-6-phosphate as substrate and ATP measured after 10 mins by spectrophotometry
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 403.53, ALogP 4.76, HBA 4, HBD 2, PSA 83.47, QED 0.62
Compound (SMILES): O=S(=O)(Nc1cccc(-c2nnn[nH]2)c1)c1cccc(-c2ccccc2)c1
InChIKey: FRGRLULPHNFQGA-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16877
Assay: Inhibition of PFKFB4 (unknown origin) expressed in Escherichia coli assessed as ADP level preincubated for 15 mins followed by addition of fructose-6-phosphate as substrate and ATP measured after 40 mins by luciferase assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 377.43, ALogP 3.33, HBA 5, HBD 2, PSA 100.63, QED 0.56
Compound (SMILES): O=S(=O)(Nc1cccc(-c2nnn[nH]2)c1)c1cccc(-c2ccc(F)cc2)c1
InChIKey: IJQBLKVYWMLBBC-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 (unknown origin) expressed in Escherichia coli assessed as fructose -2,6-bisphosphate level using fructose-6-phosphate as substrate and ATP measured after 10 mins by spectrophotometry
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 395.42, ALogP 3.47, HBA 5, HBD 2, PSA 100.63, QED 0.54
Compound (SMILES): O=S(=O)(Nc1cccc(-c2nnn[nH]2)c1)c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIKey: FWWHLAWZTCOXKV-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16877
Assay: Inhibition of PFKFB4 (unknown origin) expressed in Escherichia coli assessed as ADP level preincubated for 15 mins followed by addition of fructose-6-phosphate as substrate and ATP measured after 40 mins by luciferase assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 438.22, ALogP 3.99, HBA 5, HBD 2, PSA 100.63, QED 0.64
Compound (SMILES): COc1ccc(-c2cccc(S(=O)(=O)Nc3cccc(-c4nnn[nH]4)c3)c2)cc1
InChIKey: VSKCFUITYCDHQD-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 (unknown origin) expressed in Escherichia coli assessed as fructose -2,6-bisphosphate level using fructose-6-phosphate as substrate and ATP measured after 10 mins by spectrophotometry
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 407.45, ALogP 3.34, HBA 6, HBD 2, PSA 109.86, QED 0.51
Compound (SMILES): O=S(=O)(Nc1cccc(-c2nnn[nH]2)c1)c1ccc2ccccc2c1
InChIKey: LUCSKWHPUHNLBN-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 (unknown origin) expressed in Escherichia coli assessed as fructose -2,6-bisphosphate level using fructose-6-phosphate as substrate and ATP measured after 10 mins by spectrophotometry
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 351.39, ALogP 2.82, HBA 5, HBD 2, PSA 100.63, QED 0.59
Compound (SMILES): CSc1nccc(-c2ccc(S(=O)(=O)Nc3cccc(-c4nnn[nH]4)c3)s2)n1
InChIKey: MBPGGGXCUKXRLU-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16877
Assay: Inhibition of PFKFB4 (unknown origin) expressed in Escherichia coli assessed as ADP level preincubated for 15 mins followed by addition of fructose-6-phosphate as substrate and ATP measured after 40 mins by luciferase assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 431.53, ALogP 2.91, HBA 9, HBD 2, PSA 126.41, QED 0.35
Compound (SMILES): O=S(=O)(Nc1cccc(-c2nnn[nH]2)c1)c1ccc(-c2cc(F)cc(F)c2)s1
InChIKey: OIXCRCNRRKERBR-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 (unknown origin) expressed in Escherichia coli assessed as ADP level preincubated for 15 mins followed by addition of fructose-6-phosphate as substrate and ATP measured after 20 mins by luciferase assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 419.44, ALogP 3.67, HBA 6, HBD 2, PSA 100.63, QED 0.51
Compound (SMILES): COc1ccccc1-c1ccc(S(=O)(=O)Nc2cccc(-c3nnn[nH]3)c2)s1
InChIKey: PXNKGZAABVGNTA-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16877
Assay: Inhibition of PFKFB4 (unknown origin) expressed in Escherichia coli assessed as ADP level preincubated for 15 mins followed by addition of fructose-6-phosphate as substrate and ATP measured after 40 mins by luciferase assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 413.48, ALogP 3.4, HBA 7, HBD 2, PSA 109.86, QED 0.5
Compound (SMILES): Cc1nc(-c2ccc(S(=O)(=O)Nc3cccc(-c4nnn[nH]4)c3)s2)cs1
InChIKey: MRYZAHFVGXURJQ-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 (unknown origin) expressed in Escherichia coli assessed as fructose -2,6-bisphosphate level using fructose-6-phosphate as substrate and ATP measured after 10 mins by spectrophotometry
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 404.5, ALogP 3.16, HBA 8, HBD 2, PSA 113.52, QED 0.53
Compound (SMILES): O=S(=O)(Nc1cccc(-c2nnn[nH]2)c1)c1ccc(-c2ccccc2Cl)s1
InChIKey: NYGSNBPWVRTPQO-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16877
Assay: Inhibition of PFKFB4 (unknown origin) expressed in Escherichia coli assessed as ADP level preincubated for 15 mins followed by addition of fructose-6-phosphate as substrate and ATP measured after 40 mins by luciferase assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 417.9, ALogP 4.05, HBA 6, HBD 2, PSA 100.63, QED 0.51
Compound (SMILES): Cc1ccc(-c2ccc(S(=O)(=O)Nc3cccc(-c4nnn[nH]4)c3)s2)cc1
InChIKey: LPPVVGXUJRZVRB-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16877
Assay: Inhibition of PFKFB4 (unknown origin) expressed in Escherichia coli assessed as ADP level preincubated for 15 mins followed by addition of fructose-6-phosphate as substrate and ATP measured after 40 mins by luciferase assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 397.49, ALogP 3.7, HBA 6, HBD 2, PSA 100.63, QED 0.53
Compound (SMILES): O=S(=O)(Nc1cccc(-c2nnn[nH]2)c1)c1ccc(-c2ccccc2)cc1
InChIKey: ZMBUVOGRLCJARQ-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 (unknown origin) expressed in Escherichia coli assessed as fructose -2,6-bisphosphate level using fructose-6-phosphate as substrate and ATP measured after 10 mins by spectrophotometry
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 377.43, ALogP 3.33, HBA 5, HBD 2, PSA 100.63, QED 0.56
Compound (SMILES): Cc1ccc2sc(S(=O)(=O)Nc3cccc(-c4nnn[nH]4)c3)c(C)c2c1
InChIKey: XERICNKIDOUEQL-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 (unknown origin) expressed in Escherichia coli assessed as ADP level preincubated for 15 mins followed by addition of fructose-6-phosphate as substrate and ATP measured after 20 mins by luciferase assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 385.47, ALogP 3.5, HBA 6, HBD 2, PSA 100.63, QED 0.56
Compound (SMILES): Cc1c(S(=O)(=O)Nc2cccc(C(=O)O)c2)sc2ccc(Cl)cc12
InChIKey: NFLZAWLLXDSRBZ-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 (unknown origin) expressed in Escherichia coli assessed as fructose -2,6-bisphosphate level using fructose-6-phosphate as substrate and ATP measured after 10 mins by spectrophotometry
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 381.86, ALogP 4.36, HBA 4, HBD 2, PSA 83.47, QED 0.7
Compound (SMILES): Cc1c(S(=O)(=O)Nc2cccc(-c3nnn[nH]3)c2)sc2ccccc12
InChIKey: QTKZILXILDWMNS-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 (unknown origin) expressed in Escherichia coli assessed as ADP level preincubated for 15 mins followed by addition of fructose-6-phosphate as substrate and ATP measured after 20 mins by luciferase assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 371.45, ALogP 3.19, HBA 6, HBD 2, PSA 100.63, QED 0.57
Compound (SMILES): Cc1c(S(=O)(=O)Nc2cccc(-c3nnn[nH]3)c2)sc2ccc(N)cc12
InChIKey: JBNOQYLNSKWZKP-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 (unknown origin) expressed in Escherichia coli assessed as fructose -2,6-bisphosphate level using fructose-6-phosphate as substrate and ATP measured after 10 mins by spectrophotometry
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 386.46, ALogP 2.77, HBA 7, HBD 3, PSA 126.65, QED 0.46
Compound (SMILES): COC(=O)c1cccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)c1
InChIKey: ZLBHXMKNUSHLCO-UHFFFAOYSA-N
Target: fructose-2,6-bisphosphatase 3/4 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16877
Assay: Inhibition of PFKFB3/PFKFB4 in human Panc1 cells assessed as fructose -2,6-bisphosphate production preincubated for 1 hr followed by addition of D-glucose measured after 2 hrs by spectrophotometry
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 395.89, ALogP 4.45, HBA 5, HBD 1, PSA 72.47, QED 0.66
Compound (SMILES): COC(=O)c1cccc(NS(=O)(=O)c2ccc(-c3csc(C)n3)s2)c1
InChIKey: CGSUSMNJDUMENA-UHFFFAOYSA-N
Target: fructose-2,6-bisphosphatase 3/4 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16877
Assay: Inhibition of PFKFB3/PFKFB4 in human Panc1 cells assessed as fructose -2,6-bisphosphate production preincubated for 1 hr followed by addition of D-glucose measured after 2 hrs by spectrophotometry
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 394.5, ALogP 3.77, HBA 7, HBD 1, PSA 85.36, QED 0.67
Compound (SMILES): COC(=O)c1cccc(NS(=O)(=O)c2sc3ccc(C(C)C)cc3c2C)c1
InChIKey: DQSMMMTWUVJPIV-UHFFFAOYSA-N
Target: fructose-2,6-bisphosphatase 3/4 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16877
Assay: Inhibition of PFKFB3/PFKFB4 in human Panc1 cells assessed as fructose -2,6-bisphosphate production preincubated for 1 hr followed by addition of D-glucose measured after 2 hrs by spectrophotometry
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 403.53, ALogP 4.92, HBA 5, HBD 1, PSA 72.47, QED 0.61
Compound (SMILES): Cc1c(S(=O)(=O)Nc2cccc(C(=O)OC(C)C)c2)sc2ccc(Cl)cc12
InChIKey: KFDXVRMGIJGIIU-UHFFFAOYSA-N
Target: fructose-2,6-bisphosphatase 3/4 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16877
Assay: Inhibition of PFKFB3/PFKFB4 in human Panc1 cells assessed as fructose -2,6-bisphosphate production preincubated for 1 hr followed by addition of D-glucose measured after 2 hrs by spectrophotometry
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 423.94, ALogP 5.23, HBA 5, HBD 1, PSA 72.47, QED 0.57
Compound (SMILES): CC(=O)Nc1ccc2sc(S(=O)(=O)Nc3cccc(C(=O)O)c3)c(C)c2c1
InChIKey: GLJSZMFDUAIESJ-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 (unknown origin) expressed in Escherichia coli assessed as fructose -2,6-bisphosphate level using fructose-6-phosphate as substrate and ATP measured after 10 mins by spectrophotometry
Measurement: IC50 = 5070 nM (pChEMBL 5.289999961853027)
Descriptors: MW 404.47, ALogP 3.67, HBA 5, HBD 3, PSA 112.57, QED 0.6
Compound (SMILES): O=S(=O)(Nc1cccc(-c2nnn[nH]2)c1)c1cccc(-c2cc(Cl)cc(Cl)c2)c1
InChIKey: PLGFBGOBKYXDOF-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 (unknown origin) expressed in Escherichia coli assessed as fructose -2,6-bisphosphate level using fructose-6-phosphate as substrate and ATP measured after 10 mins by spectrophotometry
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 446.32, ALogP 4.64, HBA 5, HBD 2, PSA 100.63, QED 0.47
Compound (SMILES): Cc1cc(Cl)cc(Cl)c1S(=O)(=O)Nc1cccc(-c2nnn[nH]2)c1
InChIKey: HHNBQCHADDEVBY-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 (unknown origin) expressed in Escherichia coli assessed as fructose -2,6-bisphosphate level using fructose-6-phosphate as substrate and ATP measured after 10 mins by spectrophotometry
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 384.25, ALogP 3.28, HBA 5, HBD 2, PSA 100.63, QED 0.72
Compound (SMILES): COc1ccc(COc2cccc3oc(-c4cn5nc(SC)sc5n4)nc23)cc1
InChIKey: LXDZRCDEKRYKCL-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 814.4 nM (pChEMBL 6.090000152587891)
Descriptors: MW 424.51, ALogP 4.91, HBA 9, HBD 0, PSA 74.68, QED 0.36
Compound (SMILES): CSc1nn2cc(-c3nc4c(OCc5cccc(OCc6ccccc6)c5)cccc4o3)nc2s1
InChIKey: NKFZPEOOCIWJQN-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation pre-incubated for 5 mins before gamma-thrombin addition by microplate aggregation assay
Measurement: IC50 = 5275 nM (pChEMBL 5.28000020980835)
Descriptors: MW 500.61, ALogP 6.48, HBA 9, HBD 0, PSA 74.68, QED 0.22
Compound (SMILES): CSc1nn2cc(-c3nc4ccc(OCC5CC5)cc4o3)nc2s1
InChIKey: KCCFVKNZVVMTBQ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 166.8 nM (pChEMBL 6.78000020980835)
Descriptors: MW 358.45, ALogP 4.11, HBA 8, HBD 0, PSA 65.45, QED 0.5
Compound (SMILES): CSc1nn2cc(-c3nc4c(OCC5CC5)cccc4o3)nc2s1
InChIKey: IPFORCNFBWYMJR-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 41.3 nM (pChEMBL 7.380000114440918)
Descriptors: MW 358.45, ALogP 4.11, HBA 8, HBD 0, PSA 65.45, QED 0.5
Compound (SMILES): CSc1nn2cc(-c3nc4ccc(N)cc4o3)nc2s1
InChIKey: FJBWZAPLJOHOEQ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 701.3 nM (pChEMBL 6.150000095367432)
Descriptors: MW 303.37, ALogP 2.9, HBA 8, HBD 1, PSA 82.24, QED 0.45
Compound (SMILES): COc1cc(OC)c2nc(-c3cn4nc(SC)sc4n3)oc2c1
InChIKey: WUERJRHGYDGNJH-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 3.78 nM (pChEMBL 8.420000076293945)
Descriptors: MW 348.41, ALogP 3.34, HBA 9, HBD 0, PSA 74.68, QED 0.52
Compound (SMILES): CC(F)(F)c1nn2cc(-c3nc4ccccc4o3)nc2s1
InChIKey: HIQVAXWVMDKBAN-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 306.3, ALogP 3.71, HBA 6, HBD 0, PSA 56.22, QED 0.57
Compound (SMILES): Cc1cc2nc(-c3cn4nc(C(C)(F)F)sc4n3)oc2cc1C
InChIKey: FYQBCLVZWOWBKU-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 225.1 nM (pChEMBL 6.650000095367432)
Descriptors: MW 334.35, ALogP 4.33, HBA 6, HBD 0, PSA 56.22, QED 0.55
Compound (SMILES): CSc1nn2cc(-c3nc4ccc(OC(F)(F)F)cc4s3)nc2s1
InChIKey: GFWJVGHCFSXNHQ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 188.6 nM (pChEMBL 6.71999979019165)
Descriptors: MW 388.42, ALogP 4.69, HBA 8, HBD 0, PSA 52.31, QED 0.48
Compound (SMILES): CSc1nn2cc(-c3nc4c(OC(F)(F)F)cccc4s3)nc2s1
InChIKey: BZYJSELEAZZXAL-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 419.3 nM (pChEMBL 6.380000114440918)
Descriptors: MW 388.42, ALogP 4.69, HBA 8, HBD 0, PSA 52.31, QED 0.48
Compound (SMILES): CSc1nn2cc(-c3nc4cc(F)ccc4s3)nc2s1
InChIKey: MORIZURVDKRFGW-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 19.38 nM (pChEMBL 7.710000038146973)
Descriptors: MW 322.42, ALogP 3.93, HBA 7, HBD 0, PSA 43.08, QED 0.52
Compound (SMILES): Fc1ccc2nc(-c3cn4nc(Br)sc4n3)sc2c1
InChIKey: AUDYRXFSQSIWEQ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 412.4 nM (pChEMBL 6.380000114440918)
Descriptors: MW 355.22, ALogP 3.97, HBA 6, HBD 0, PSA 43.08, QED 0.52
Compound (SMILES): COc1nn2cc(-c3nc4ccc(F)cc4s3)nc2s1
InChIKey: LPWHLHODPBVAFE-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 306.35, ALogP 3.22, HBA 7, HBD 0, PSA 52.31, QED 0.57
Compound (SMILES): CC(F)(F)c1nn2cc(-c3nc4ccccc4s3)nc2s1
InChIKey: YEFVWEZGNNYERZ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 625.5 nM (pChEMBL 6.199999809265137)
Descriptors: MW 322.37, ALogP 4.18, HBA 6, HBD 0, PSA 43.08, QED 0.56
Compound (SMILES): CC(F)c1nn2cc(-c3nc4ccccc4s3)nc2s1
InChIKey: HZKDYRZVVJOBSO-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 304.38, ALogP 4.1, HBA 6, HBD 0, PSA 43.08, QED 0.56
Compound (SMILES): CSc1nn2cc(-c3nc4c(Cl)cccc4s3)nc2s1
InChIKey: MWHLXBPCUKKGHZ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 771.4 nM (pChEMBL 6.110000133514404)
Descriptors: MW 338.87, ALogP 4.44, HBA 7, HBD 0, PSA 43.08, QED 0.51
Compound (SMILES): CSc1nn2cc(-c3nc4ccc(Cl)cc4s3)nc2s1
InChIKey: BEXADBMDGSXGTL-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 920.4 nM (pChEMBL 6.039999961853027)
Descriptors: MW 338.87, ALogP 4.44, HBA 7, HBD 0, PSA 43.08, QED 0.51