lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)nc(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)n1
InChIKey: GMUOUKSISIODEJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant carbonic anhydrase 12 by thermal shift assay
Measurement: Kd = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 371.87, ALogP 2.37, HBA 6, HBD 1, PSA 103.01, QED 0.49
Compound (SMILES): Cc1cc(C)nc(SCC(=O)c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: HSMLEDGQPDVPFW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant carbonic anhydrase 12 by thermal shift assay
Measurement: Kd = 909 nM (pChEMBL 6.039999961853027)
Descriptors: MW 337.43, ALogP 1.72, HBA 6, HBD 1, PSA 103.01, QED 0.51
Compound (SMILES): CCc1cnc(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)nc1
InChIKey: SAVHXXXMJJLUJH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant carbonic anhydrase 12 by thermal shift assay
Measurement: Kd = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 371.87, ALogP 2.31, HBA 6, HBD 1, PSA 103.01, QED 0.47
Compound (SMILES): CCc1cnc(SCC(=O)c2ccc(S(N)(=O)=O)cc2)nc1
InChIKey: YDVRPVACILZJFU-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant carbonic anhydrase 12 by thermal shift assay
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 337.43, ALogP 1.66, HBA 6, HBD 1, PSA 103.01, QED 0.49
Compound (SMILES): CCCc1cnc(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)nc1
InChIKey: SOJYJLVMBOFVRW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant carbonic anhydrase 12 by thermal shift assay
Measurement: Kd = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 385.9, ALogP 2.7, HBA 6, HBD 1, PSA 103.01, QED 0.45
Compound (SMILES): CCCc1cnc(SCC(=O)c2ccc(S(N)(=O)=O)cc2)nc1
InChIKey: FNXYUPQYAIGNRB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant carbonic anhydrase 12 by thermal shift assay
Measurement: Kd = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 351.45, ALogP 2.05, HBA 6, HBD 1, PSA 103.01, QED 0.47
Compound (SMILES): CCCCc1cnc(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)nc1
InChIKey: BSHBCNATGITOOW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant carbonic anhydrase 12 by thermal shift assay
Measurement: Kd = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 399.93, ALogP 3.1, HBA 6, HBD 1, PSA 103.01, QED 0.42
Compound (SMILES): CCCCc1cnc(SCC(=O)c2ccc(S(N)(=O)=O)cc2)nc1
InChIKey: CLDNCMHZQXFDJO-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant carbonic anhydrase 12 by thermal shift assay
Measurement: Kd = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 365.48, ALogP 2.44, HBA 6, HBD 1, PSA 103.01, QED 0.44
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)CSc2ncccn2)ccc1Cl
InChIKey: ZHRHWGNFAKOKSF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant carbonic anhydrase-1 by isothermal titration calorimetry assay
Measurement: Kd = 990 nM (pChEMBL 6)
Descriptors: MW 343.82, ALogP 1.75, HBA 6, HBD 1, PSA 103.01, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)CSc2ncccn2)cc1
InChIKey: GQFCFNQXNFZIFC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant carbonic anhydrase 12 by thermal shift assay
Measurement: Kd = 556 nM (pChEMBL 6.25)
Descriptors: MW 309.37, ALogP 1.1, HBA 6, HBD 1, PSA 103.01, QED 0.5
Compound (SMILES): CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O
InChIKey: PURKAOJPTOLRMP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.5, ALogP 5.08, HBA 3, HBD 3, PSA 82.19, QED 0.57
Compound (SMILES): CC(C)Cn1c2ccc(Nc3ncccn3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: AEULIVPVIDOLIN-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human FMS using ATP as substrate
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 477.57, ALogP 4.73, HBA 7, HBD 2, PSA 89.66, QED 0.39
Compound (SMILES): CCCNC(=O)c1c(NC(=O)C23CC4CC(CC2C4)C3)sc2c1CCOC2
InChIKey: VMWBKOHAYXYOPX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat recombinant CB1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP production after 20 mins by ELISA
Measurement: IC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 388.53, ALogP 3.73, HBA 4, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): Cc1cc(=O)[nH]c(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)n1
InChIKey: XUWQIDIEOLBWCX-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to human recombinant carbonic anhydrase 6 expressed in Escherichia coli Rosetta2 (DE3) by thermal shift assay
Measurement: Kd = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 373.84, ALogP 1.35, HBA 6, HBD 2, PSA 122.98, QED 0.46
Compound (SMILES): Cc1cc(=O)[nH]c(SCC(=O)c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: UZGWPPSMIYIVBV-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to human recombinant carbonic anhydrase 6 expressed in Escherichia coli Rosetta2 (DE3) by thermal shift assay
Measurement: Kd = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 339.4, ALogP 0.7, HBA 6, HBD 2, PSA 122.98, QED 0.47
Compound (SMILES): Cc1nc(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)[nH]c(=O)c1Cc1ccccc1
InChIKey: KUJUNUXUVLQKLK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant carbonic anhydrase-1 by thermal shift assay
Measurement: Kd = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 463.97, ALogP 2.94, HBA 6, HBD 2, PSA 122.98, QED 0.32
Compound (SMILES): Cc1nc(SCC(=O)c2ccc(S(N)(=O)=O)cc2)[nH]c(=O)c1Cc1ccccc1
InChIKey: QHKMGYYZEXPPKF-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to human recombinant carbonic anhydrase 6 expressed in Escherichia coli Rosetta2 (DE3) by thermal shift assay
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 429.52, ALogP 2.29, HBA 6, HBD 2, PSA 122.98, QED 0.34
Compound (SMILES): CCCc1cc(=O)[nH]c(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)n1
InChIKey: DTXFWJQCFZMMTP-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to human recombinant carbonic anhydrase 6 expressed in Escherichia coli Rosetta2 (DE3) by thermal shift assay
Measurement: Kd = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 401.9, ALogP 2, HBA 6, HBD 2, PSA 122.98, QED 0.42
Compound (SMILES): CCCc1cc(=O)[nH]c(SCC(=O)c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: TYSAHLPIIJSSAW-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to human recombinant carbonic anhydrase 6 expressed in Escherichia coli Rosetta2 (DE3) by thermal shift assay
Measurement: Kd = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 367.45, ALogP 1.34, HBA 6, HBD 2, PSA 122.98, QED 0.43
Compound (SMILES): CC(C)(C)c1cc(=O)[nH]c(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)n1
InChIKey: RKXYDIJRXKLZIZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant carbonic anhydrase-1 by thermal shift assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 415.92, ALogP 2.34, HBA 6, HBD 2, PSA 122.98, QED 0.44
Compound (SMILES): CC(C)(C)c1cc(=O)[nH]c(SCC(=O)c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: OMYTZYUGUKDESE-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to human recombinant carbonic anhydrase 6 expressed in Escherichia coli Rosetta2 (DE3) by thermal shift assay
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 381.48, ALogP 1.69, HBA 6, HBD 2, PSA 122.98, QED 0.46
Compound (SMILES): CCOC(=O)c1cnc(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)[nH]c1=O
InChIKey: DHFHJGJVDFDGKK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant carbonic anhydrase-1 by thermal shift assay
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 431.88, ALogP 1.22, HBA 8, HBD 2, PSA 149.28, QED 0.29
Compound (SMILES): CCOC(=O)c1cnc(SCC(=O)c2ccc(S(N)(=O)=O)cc2)[nH]c1=O
InChIKey: VQHZKXBRQPNMEY-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to human recombinant carbonic anhydrase 6 expressed in Escherichia coli Rosetta2 (DE3) by thermal shift assay
Measurement: Kd = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 397.43, ALogP 0.57, HBA 8, HBD 2, PSA 149.28, QED 0.3
Compound (SMILES): Cc1cc(C)nc(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)n1
InChIKey: GMUOUKSISIODEJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to human recombinant carbonic anhydrase 6 expressed in Escherichia coli Rosetta2 (DE3) by thermal shift assay
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 371.87, ALogP 2.37, HBA 6, HBD 1, PSA 103.01, QED 0.49
Compound (SMILES): Cc1cc(C)nc(SCC(=O)c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: HSMLEDGQPDVPFW-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to human recombinant carbonic anhydrase 6 expressed in Escherichia coli Rosetta2 (DE3) by thermal shift assay
Measurement: Kd = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 337.43, ALogP 1.72, HBA 6, HBD 1, PSA 103.01, QED 0.51
Compound (SMILES): CCc1cnc(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)nc1
InChIKey: SAVHXXXMJJLUJH-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to human recombinant carbonic anhydrase 6 expressed in Escherichia coli Rosetta2 (DE3) by thermal shift assay
Measurement: Kd = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 371.87, ALogP 2.31, HBA 6, HBD 1, PSA 103.01, QED 0.47
Compound (SMILES): CCc1cnc(SCC(=O)c2ccc(S(N)(=O)=O)cc2)nc1
InChIKey: YDVRPVACILZJFU-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to human recombinant carbonic anhydrase 6 expressed in Escherichia coli Rosetta2 (DE3) by thermal shift assay
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 337.43, ALogP 1.66, HBA 6, HBD 1, PSA 103.01, QED 0.49
Compound (SMILES): CCCc1cnc(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)nc1
InChIKey: SOJYJLVMBOFVRW-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to human recombinant carbonic anhydrase 6 expressed in Escherichia coli Rosetta2 (DE3) by thermal shift assay
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 385.9, ALogP 2.7, HBA 6, HBD 1, PSA 103.01, QED 0.45
Compound (SMILES): CCCc1cnc(SCC(=O)c2ccc(S(N)(=O)=O)cc2)nc1
InChIKey: FNXYUPQYAIGNRB-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to human recombinant carbonic anhydrase 6 expressed in Escherichia coli Rosetta2 (DE3) by thermal shift assay
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 351.45, ALogP 2.05, HBA 6, HBD 1, PSA 103.01, QED 0.47
Compound (SMILES): CCCCc1cnc(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)nc1
InChIKey: BSHBCNATGITOOW-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to human recombinant carbonic anhydrase 6 expressed in Escherichia coli Rosetta2 (DE3) by thermal shift assay
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 399.93, ALogP 3.1, HBA 6, HBD 1, PSA 103.01, QED 0.42
Compound (SMILES): CCCCc1cnc(SCC(=O)c2ccc(S(N)(=O)=O)cc2)nc1
InChIKey: CLDNCMHZQXFDJO-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to human recombinant carbonic anhydrase 6 expressed in Escherichia coli Rosetta2 (DE3) by thermal shift assay
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 365.48, ALogP 2.44, HBA 6, HBD 1, PSA 103.01, QED 0.44
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)CSc2ncccn2)ccc1Cl
InChIKey: ZHRHWGNFAKOKSF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant carbonic anhydrase-1 by thermal shift assay
Measurement: Kd = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 343.82, ALogP 1.75, HBA 6, HBD 1, PSA 103.01, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)CSc2ncccn2)cc1
InChIKey: GQFCFNQXNFZIFC-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to human recombinant carbonic anhydrase 6 expressed in Escherichia coli Rosetta2 (DE3) by thermal shift assay
Measurement: Kd = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 309.37, ALogP 1.1, HBA 6, HBD 1, PSA 103.01, QED 0.5
Compound (SMILES): CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O
InChIKey: PURKAOJPTOLRMP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.5, ALogP 5.08, HBA 3, HBD 3, PSA 82.19, QED 0.57
Compound (SMILES): CC(C)Cn1c2ccc(Nc3ncccn3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: AEULIVPVIDOLIN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using ATP as substrate
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 477.57, ALogP 4.73, HBA 7, HBD 2, PSA 89.66, QED 0.39
Compound (SMILES): Cc1cc(=O)[nH]c(SCC(=O)c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: UZGWPPSMIYIVBV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assay
Measurement: Kd = 66.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 339.4, ALogP 0.7, HBA 6, HBD 2, PSA 122.98, QED 0.47
Compound (SMILES): CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O
InChIKey: PURKAOJPTOLRMP-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.5, ALogP 5.08, HBA 3, HBD 3, PSA 82.19, QED 0.57
Compound (SMILES): CC(C)Cn1c2ccc(Nc3ncccn3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: AEULIVPVIDOLIN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of human VEGFR1 using ATP as substrate
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 477.57, ALogP 4.73, HBA 7, HBD 2, PSA 89.66, QED 0.39
Compound (SMILES): CC(C)(C)c1cc(=O)[nH]c(SCC(=O)c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: OMYTZYUGUKDESE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 expressed in Escherichia coli after 30 secs by surface plasmon resonance assay
Measurement: Kd = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 381.48, ALogP 1.69, HBA 6, HBD 2, PSA 122.98, QED 0.46
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)CSc2ncccn2)ccc1Cl
InChIKey: ZHRHWGNFAKOKSF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 expressed in Escherichia coli after 30 secs by surface plasmon resonance assay
Measurement: Kd = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 343.82, ALogP 1.75, HBA 6, HBD 1, PSA 103.01, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)CSc2ncccn2)cc1
InChIKey: GQFCFNQXNFZIFC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 expressed in Escherichia coli after 30 secs by surface plasmon resonance assay
Measurement: Kd = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 309.37, ALogP 1.1, HBA 6, HBD 1, PSA 103.01, QED 0.5
Compound (SMILES): CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O
InChIKey: PURKAOJPTOLRMP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.5, ALogP 5.08, HBA 3, HBD 3, PSA 82.19, QED 0.57
Compound (SMILES): CC(C)Cn1c2ccc(Nc3ncccn3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: AEULIVPVIDOLIN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human FGFR3 using ATP as substrate
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 477.57, ALogP 4.73, HBA 7, HBD 2, PSA 89.66, QED 0.39
Compound (SMILES): CC(C)(C)c1cc(=O)[nH]c(SCC(=O)c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: OMYTZYUGUKDESE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 expressed in Escherichia coli by fluorescence-based thermal shift assay
Measurement: Kd = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 381.48, ALogP 1.69, HBA 6, HBD 2, PSA 122.98, QED 0.46
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)CSc2ncccn2)ccc1Cl
InChIKey: ZHRHWGNFAKOKSF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 expressed in Escherichia coli by fluorescence-based thermal shift assay
Measurement: Kd = 1800 nM (pChEMBL 5.75)
Descriptors: MW 343.82, ALogP 1.75, HBA 6, HBD 1, PSA 103.01, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)CSc2ncccn2)cc1
InChIKey: GQFCFNQXNFZIFC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 expressed in Escherichia coli by fluorescence-based thermal shift assay
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 309.37, ALogP 1.1, HBA 6, HBD 1, PSA 103.01, QED 0.5
Compound (SMILES): CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O
InChIKey: PURKAOJPTOLRMP-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.5, ALogP 5.08, HBA 3, HBD 3, PSA 82.19, QED 0.57
Compound (SMILES): CC(C)Cn1c2ccc(Nc3ncccn3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: AEULIVPVIDOLIN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using ATP as substrate
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 477.57, ALogP 4.73, HBA 7, HBD 2, PSA 89.66, QED 0.39
Compound (SMILES): CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O
InChIKey: PURKAOJPTOLRMP-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.5, ALogP 5.08, HBA 3, HBD 3, PSA 82.19, QED 0.57
Compound (SMILES): CC(C)Cn1c2ccc(Nc3ncccn3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: AEULIVPVIDOLIN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human cSrc using ATP as substrate
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 477.57, ALogP 4.73, HBA 7, HBD 2, PSA 89.66, QED 0.39
Compound (SMILES): CC(C)(C)c1cc(=O)[nH]c(SCC(=O)c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: OMYTZYUGUKDESE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 expressed in Escherichia coli after 30 secs by surface plasmon resonance assay
Measurement: Kd = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 381.48, ALogP 1.69, HBA 6, HBD 2, PSA 122.98, QED 0.46
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)CSc2ncccn2)ccc1Cl
InChIKey: ZHRHWGNFAKOKSF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 expressed in Escherichia coli after 30 secs by surface plasmon resonance assay
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 343.82, ALogP 1.75, HBA 6, HBD 1, PSA 103.01, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)CSc2ncccn2)cc1
InChIKey: GQFCFNQXNFZIFC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 expressed in Escherichia coli after 30 secs by surface plasmon resonance assay
Measurement: Kd = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 309.37, ALogP 1.1, HBA 6, HBD 1, PSA 103.01, QED 0.5
Compound (SMILES): CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O
InChIKey: PURKAOJPTOLRMP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 11200.1 nM (pChEMBL 4.949999809265137)
Descriptors: MW 392.5, ALogP 5.08, HBA 3, HBD 3, PSA 82.19, QED 0.57
Compound (SMILES): CC(C)Cn1c2ccc(Nc3ncccn3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: AEULIVPVIDOLIN-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Inhibition of CK1 using ATP as substrate
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 477.57, ALogP 4.73, HBA 7, HBD 2, PSA 89.66, QED 0.39
Compound (SMILES): CC(C)(C)c1cc(=O)[nH]c(SCC(=O)c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: OMYTZYUGUKDESE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 expressed in Escherichia coli by fluorescence-based thermal shift assay
Measurement: Kd = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 381.48, ALogP 1.69, HBA 6, HBD 2, PSA 122.98, QED 0.46
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)CSc2ncccn2)ccc1Cl
InChIKey: ZHRHWGNFAKOKSF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 expressed in Escherichia coli by fluorescence-based thermal shift assay
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 343.82, ALogP 1.75, HBA 6, HBD 1, PSA 103.01, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)CSc2ncccn2)cc1
InChIKey: GQFCFNQXNFZIFC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 expressed in Escherichia coli by fluorescence-based thermal shift assay
Measurement: Kd = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 309.37, ALogP 1.1, HBA 6, HBD 1, PSA 103.01, QED 0.5
Compound (SMILES): CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O
InChIKey: PURKAOJPTOLRMP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.5, ALogP 5.08, HBA 3, HBD 3, PSA 82.19, QED 0.57
Compound (SMILES): CC(C)Cn1c2ccc(Nc3ncccn3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: AEULIVPVIDOLIN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of human CHK2 using ATP as substrate
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 477.57, ALogP 4.73, HBA 7, HBD 2, PSA 89.66, QED 0.39
Compound (SMILES): CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O
InChIKey: PURKAOJPTOLRMP-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.5, ALogP 5.08, HBA 3, HBD 3, PSA 82.19, QED 0.57
Compound (SMILES): CC(C)Cn1c2ccc(Nc3ncccn3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: AEULIVPVIDOLIN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK using ATP as substrate
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 477.57, ALogP 4.73, HBA 7, HBD 2, PSA 89.66, QED 0.39
Compound (SMILES): CC(C)(C)c1cc(=O)[nH]c(SCC(=O)c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: OMYTZYUGUKDESE-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant CA7 after 30 secs by surface plasmon resonance assay
Measurement: Kd = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 381.48, ALogP 1.69, HBA 6, HBD 2, PSA 122.98, QED 0.46
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)CSc2ncccn2)ccc1Cl
InChIKey: ZHRHWGNFAKOKSF-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant CA7 after 30 secs by surface plasmon resonance assay
Measurement: Kd = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 343.82, ALogP 1.75, HBA 6, HBD 1, PSA 103.01, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)CSc2ncccn2)cc1
InChIKey: GQFCFNQXNFZIFC-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant CA7 after 30 secs by surface plasmon resonance assay
Measurement: Kd = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 309.37, ALogP 1.1, HBA 6, HBD 1, PSA 103.01, QED 0.5
Compound (SMILES): CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O
InChIKey: PURKAOJPTOLRMP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.5, ALogP 5.08, HBA 3, HBD 3, PSA 82.19, QED 0.57
Compound (SMILES): CC(C)Cn1c2ccc(Nc3ncccn3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: AEULIVPVIDOLIN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Mus musculus
UniProt: P16277
Assay: Inhibition of mouse BLK using ATP as substrate
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 477.57, ALogP 4.73, HBA 7, HBD 2, PSA 89.66, QED 0.39
Compound (SMILES): CC(C)(C)c1cc(=O)[nH]c(SCC(=O)c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: OMYTZYUGUKDESE-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant CA7 by fluorescence-based thermal shift assay
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 381.48, ALogP 1.69, HBA 6, HBD 2, PSA 122.98, QED 0.46
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)CSc2ncccn2)ccc1Cl
InChIKey: ZHRHWGNFAKOKSF-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant CA7 by fluorescence-based thermal shift assay
Measurement: Kd = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 343.82, ALogP 1.75, HBA 6, HBD 1, PSA 103.01, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)CSc2ncccn2)cc1
InChIKey: GQFCFNQXNFZIFC-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant CA7 by fluorescence-based thermal shift assay
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 309.37, ALogP 1.1, HBA 6, HBD 1, PSA 103.01, QED 0.5
Compound (SMILES): CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O
InChIKey: PURKAOJPTOLRMP-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.5, ALogP 5.08, HBA 3, HBD 3, PSA 82.19, QED 0.57
Compound (SMILES): CC(C)Cn1c2ccc(Nc3ncccn3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: AEULIVPVIDOLIN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human Aurora-A using ATP as substrate
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 477.57, ALogP 4.73, HBA 7, HBD 2, PSA 89.66, QED 0.39
Compound (SMILES): CC(C)(C)c1cc(=O)[nH]c(SCC(=O)c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: OMYTZYUGUKDESE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 catalytic domain after 30 secs by surface plasmon resonance assay
Measurement: Kd = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 381.48, ALogP 1.69, HBA 6, HBD 2, PSA 122.98, QED 0.46
Compound (SMILES): CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O
InChIKey: PURKAOJPTOLRMP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.5, ALogP 5.08, HBA 3, HBD 3, PSA 82.19, QED 0.57
Compound (SMILES): CC(C)Cn1c2ccc(Nc3ncccn3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: AEULIVPVIDOLIN-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK using ATP as substrate
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 477.57, ALogP 4.73, HBA 7, HBD 2, PSA 89.66, QED 0.39
Compound (SMILES): CC(C)(C)c1cc(=O)[nH]c(SCC(=O)c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: OMYTZYUGUKDESE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 catalytic domain by fluorescence-based thermal shift assay
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 381.48, ALogP 1.69, HBA 6, HBD 2, PSA 122.98, QED 0.46
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)CSc2ncccn2)ccc1Cl
InChIKey: ZHRHWGNFAKOKSF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 catalytic domain after 30 secs by surface plasmon resonance assay
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 343.82, ALogP 1.75, HBA 6, HBD 1, PSA 103.01, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)CSc2ncccn2)cc1
InChIKey: GQFCFNQXNFZIFC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 catalytic domain after 30 secs by surface plasmon resonance assay
Measurement: Kd = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 309.37, ALogP 1.1, HBA 6, HBD 1, PSA 103.01, QED 0.5
Compound (SMILES): CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O
InChIKey: PURKAOJPTOLRMP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.5, ALogP 5.08, HBA 3, HBD 3, PSA 82.19, QED 0.57
Compound (SMILES): CC(C)Cn1c2ccc(Nc3ncccn3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: AEULIVPVIDOLIN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 477.57, ALogP 4.73, HBA 7, HBD 2, PSA 89.66, QED 0.39
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)CSc2ncccn2)ccc1Cl
InChIKey: ZHRHWGNFAKOKSF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 catalytic domain by fluorescence-based thermal shift assay
Measurement: Kd = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 343.82, ALogP 1.75, HBA 6, HBD 1, PSA 103.01, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)CSc2ncccn2)cc1
InChIKey: GQFCFNQXNFZIFC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 catalytic domain by fluorescence-based thermal shift assay
Measurement: Kd = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 309.37, ALogP 1.1, HBA 6, HBD 1, PSA 103.01, QED 0.5
Compound (SMILES): CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O
InChIKey: PURKAOJPTOLRMP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 392.5, ALogP 5.08, HBA 3, HBD 3, PSA 82.19, QED 0.57
Compound (SMILES): CC(C)Cn1c2ccc(Nc3ncccn3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: AEULIVPVIDOLIN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 477.57, ALogP 4.73, HBA 7, HBD 2, PSA 89.66, QED 0.39
Compound (SMILES): CC(C)(C)c1cc(=O)[nH]c(SCC(=O)c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: OMYTZYUGUKDESE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 catalytic domain after 30 secs by surface plasmon resonance assay
Measurement: Kd = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 381.48, ALogP 1.69, HBA 6, HBD 2, PSA 122.98, QED 0.46
Compound (SMILES): CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O
InChIKey: PURKAOJPTOLRMP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.5, ALogP 5.08, HBA 3, HBD 3, PSA 82.19, QED 0.57
Compound (SMILES): CC(C)Cn1c2ccc(Nc3ncccn3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: AEULIVPVIDOLIN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 477.57, ALogP 4.73, HBA 7, HBD 2, PSA 89.66, QED 0.39
Compound (SMILES): CC(C)(C)c1cc(=O)[nH]c(SCC(=O)c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: OMYTZYUGUKDESE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 catalytic domain by fluorescence-based thermal shift assay
Measurement: Kd = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 381.48, ALogP 1.69, HBA 6, HBD 2, PSA 122.98, QED 0.46
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)CSc2ncccn2)ccc1Cl
InChIKey: ZHRHWGNFAKOKSF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 catalytic domain after 30 secs by surface plasmon resonance assay
Measurement: Kd = 180 nM (pChEMBL 6.75)
Descriptors: MW 343.82, ALogP 1.75, HBA 6, HBD 1, PSA 103.01, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)CSc2ncccn2)cc1
InChIKey: GQFCFNQXNFZIFC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 catalytic domain after 30 secs by surface plasmon resonance assay
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 309.37, ALogP 1.1, HBA 6, HBD 1, PSA 103.01, QED 0.5
Compound (SMILES): CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O
InChIKey: PURKAOJPTOLRMP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.5, ALogP 5.08, HBA 3, HBD 3, PSA 82.19, QED 0.57
Compound (SMILES): CC(C)Cn1c2ccc(Nc3ncccn3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: AEULIVPVIDOLIN-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human Tie2 expressed in porcine PAE145 cells cotransfected with chimeric rat TRK-A/KDR receptor after 1 hr by immunofluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 477.57, ALogP 4.73, HBA 7, HBD 2, PSA 89.66, QED 0.39
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)CSc2ncccn2)ccc1Cl
InChIKey: ZHRHWGNFAKOKSF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 catalytic domain by fluorescence-based thermal shift assay
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 343.82, ALogP 1.75, HBA 6, HBD 1, PSA 103.01, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)CSc2ncccn2)cc1
InChIKey: GQFCFNQXNFZIFC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 catalytic domain by fluorescence-based thermal shift assay
Measurement: Kd = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 309.37, ALogP 1.1, HBA 6, HBD 1, PSA 103.01, QED 0.5
Compound (SMILES): CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O
InChIKey: PURKAOJPTOLRMP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human ADRA1A in an in vitro assay with cellular components (NIBR assay) measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.5, ALogP 5.08, HBA 3, HBD 3, PSA 82.19, QED 0.57
Compound (SMILES): CC(C)Cn1c2ccc(Nc3ncccn3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: AEULIVPVIDOLIN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 expressed in porcine PAE145 cells cotransfected with chimeric rat TRK-A/KDR receptor after 1 hr by immunofluorescence assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 477.57, ALogP 4.73, HBA 7, HBD 2, PSA 89.66, QED 0.39
Compound (SMILES): CC(C)(C)c1cc(=O)[nH]c(SCC(=O)c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: OMYTZYUGUKDESE-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant CA13 after 30 secs by surface plasmon resonance assay
Measurement: Kd = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 381.48, ALogP 1.69, HBA 6, HBD 2, PSA 122.98, QED 0.46
Compound (SMILES): CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O
InChIKey: PURKAOJPTOLRMP-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Compound was evaluated for inhibition of rat Cacna1b in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.5, ALogP 5.08, HBA 3, HBD 3, PSA 82.19, QED 0.57
Compound (SMILES): CC(C)Cn1c2ccc(Nc3ncccn3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: AEULIVPVIDOLIN-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human recombinant Tie2 expressed in baculovirus expression system using GST-PLCgamma as substrate after 1 hr by time-resolved fluorescence analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 477.57, ALogP 4.73, HBA 7, HBD 2, PSA 89.66, QED 0.39
Compound (SMILES): CC(C)(C)c1cc(=O)[nH]c(SCC(=O)c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: OMYTZYUGUKDESE-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant CA13 by fluorescence-based thermal shift assay
Measurement: Kd = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 381.48, ALogP 1.69, HBA 6, HBD 2, PSA 122.98, QED 0.46
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)CSc2ncccn2)ccc1Cl
InChIKey: ZHRHWGNFAKOKSF-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant CA13 after 30 secs by surface plasmon resonance assay
Measurement: Kd = 180 nM (pChEMBL 6.75)
Descriptors: MW 343.82, ALogP 1.75, HBA 6, HBD 1, PSA 103.01, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)CSc2ncccn2)cc1
InChIKey: GQFCFNQXNFZIFC-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant CA13 after 30 secs by surface plasmon resonance assay
Measurement: Kd = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 309.37, ALogP 1.1, HBA 6, HBD 1, PSA 103.01, QED 0.5
Compound (SMILES): CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O
InChIKey: PURKAOJPTOLRMP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.5, ALogP 5.08, HBA 3, HBD 3, PSA 82.19, QED 0.57
Compound (SMILES): CC(C)Cn1c2ccc(Nc3ncccn3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: AEULIVPVIDOLIN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGF-R2 expressed in baculovirus expression system using GST-PLCgamma as substrate after 1 hr by time-resolved fluorescence analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 477.57, ALogP 4.73, HBA 7, HBD 2, PSA 89.66, QED 0.39
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)CSc2ncccn2)ccc1Cl
InChIKey: ZHRHWGNFAKOKSF-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant CA13 by fluorescence-based thermal shift assay
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 343.82, ALogP 1.75, HBA 6, HBD 1, PSA 103.01, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)CSc2ncccn2)cc1
InChIKey: GQFCFNQXNFZIFC-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant CA13 by fluorescence-based thermal shift assay
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 309.37, ALogP 1.1, HBA 6, HBD 1, PSA 103.01, QED 0.5
Compound (SMILES): CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O
InChIKey: PURKAOJPTOLRMP-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.5, ALogP 5.08, HBA 3, HBD 3, PSA 82.19, QED 0.57
Compound (SMILES): CC(C)(C)c1cc(=O)[nH]c(SCC(=O)c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: OMYTZYUGUKDESE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 catalytic domain assessed as dissociation constant calculated from kinetic parameters at pH 6 by surface plasmon resonance assay
Measurement: Kd = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 381.48, ALogP 1.69, HBA 6, HBD 2, PSA 122.98, QED 0.46
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)CSc2ncccn2)ccc1Cl
InChIKey: ZHRHWGNFAKOKSF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human CA9 catalytic domain expressed in mammalian expression system assessed as intrinsic thermodynamic equilibrium constant at pH 7 by SPR assay
Measurement: Kd = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 343.82, ALogP 1.75, HBA 6, HBD 1, PSA 103.01, QED 0.5
Compound (SMILES): CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O
InChIKey: PURKAOJPTOLRMP-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.5, ALogP 5.08, HBA 3, HBD 3, PSA 82.19, QED 0.57
Compound (SMILES): CC(C)(C)c1cc(=O)[nH]c(SCC(=O)c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: OMYTZYUGUKDESE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 catalytic domain assessed as dissociation constant calculated from saturation signal at pH 6 by surface plasmon resonance assay
Measurement: Kd = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 381.48, ALogP 1.69, HBA 6, HBD 2, PSA 122.98, QED 0.46
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)CSc2ncccn2)ccc1Cl
InChIKey: ZHRHWGNFAKOKSF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human full length His-tagged CA2 (1 to 260 residues) expressed in Escherichia coli BL21(DE3) assessed as intrinsic thermodynamic equilibrium constant at pH 7 by SPR assay
Measurement: Kd = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 343.82, ALogP 1.75, HBA 6, HBD 1, PSA 103.01, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)CSc2ncccn2)cc1
InChIKey: GQFCFNQXNFZIFC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 catalytic domain assessed as dissociation constant calculated from kinetic parameters at pH 6 by surface plasmon resonance assay
Measurement: Kd = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 309.37, ALogP 1.1, HBA 6, HBD 1, PSA 103.01, QED 0.5
Compound (SMILES): CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O
InChIKey: PURKAOJPTOLRMP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 6499.9 nM (pChEMBL 5.190000057220459)
Descriptors: MW 392.5, ALogP 5.08, HBA 3, HBD 3, PSA 82.19, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)CSc2ncccn2)cc1
InChIKey: GQFCFNQXNFZIFC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 catalytic domain assessed as dissociation constant calculated from saturation signal at pH 6 by surface plasmon resonance assay
Measurement: Kd = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 309.37, ALogP 1.1, HBA 6, HBD 1, PSA 103.01, QED 0.5