lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1cc(C)n(-c2cccc(Cl)c2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: DQAFMWNUWPQTCF-HCFKQQSISA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant CDK4/Cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly tracer peptide as substrate after 45 mins by fluorescent polarization binding assay
Measurement: IC50 = 70300 nM (pChEMBL 4.150000095367432)
Descriptors: MW 765.36, ALogP 2.47, HBA 8, HBD 8, PSA 239.21, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1cc(C)n(-c2cccc(F)c2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: XHFCNJRCPHQUJR-HCFKQQSISA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant CDK4/Cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly tracer peptide as substrate after 45 mins by fluorescent polarization binding assay
Measurement: IC50 = 65900 nM (pChEMBL 4.179999828338623)
Descriptors: MW 748.9, ALogP 1.96, HBA 8, HBD 8, PSA 239.21, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1cc(C)n(-c2ccc(Cl)cc2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: FUYYIIPPKOFYIZ-HCFKQQSISA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant CDK4/Cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly tracer peptide as substrate after 45 mins by fluorescent polarization binding assay
Measurement: IC50 = 54700 nM (pChEMBL 4.260000228881836)
Descriptors: MW 765.36, ALogP 2.47, HBA 8, HBD 8, PSA 239.21, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1cc(C)n(-c2cccc(OC)c2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NFGFGQJXMSOQBV-QGKNMGTPSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant CDK4/Cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly tracer peptide as substrate after 45 mins by fluorescent polarization binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 760.94, ALogP 1.83, HBA 9, HBD 8, PSA 248.44, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1c[nH]c(-c2cccc(F)c2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: DYZQJZQNKVTHAE-WYYWQTAUSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant CDK4/Cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly tracer peptide as substrate after 45 mins by fluorescent polarization binding assay
Measurement: IC50 = 68500 nM (pChEMBL 4.159999847412109)
Descriptors: MW 734.88, ALogP 1.85, HBA 7, HBD 9, PSA 250.07, QED 0.05
Compound (SMILES): Cc1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NCc2cc(Oc3cccc(F)c3)ccn2)nn1-c1ccc(Cl)cc1
InChIKey: MXTWRKHZUFCQBT-VMPREFPWSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/Cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly tracer peptide as substrate after 45 mins by fluorescent polarization binding assay
Measurement: IC50 = 53200 nM (pChEMBL 4.269999980926514)
Descriptors: MW 707.21, ALogP 3.76, HBA 9, HBD 6, PSA 202.03, QED 0.06
Compound (SMILES): Cc1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NCc2cc(Oc3ccc(F)cc3)ccn2)nn1-c1ccc(Cl)cc1
InChIKey: BYCWVNJASODVBC-VMPREFPWSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/Cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly tracer peptide as substrate after 45 mins by fluorescent polarization binding assay
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 707.21, ALogP 3.76, HBA 9, HBD 6, PSA 202.03, QED 0.06
Compound (SMILES): Cc1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NCc2cc(Oc3ccc(Cl)cc3)ccn2)nn1-c1ccc(Cl)cc1
InChIKey: QAYRNLSMECGJNB-VMPREFPWSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/Cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly tracer peptide as substrate after 45 mins by fluorescent polarization binding assay
Measurement: IC50 = 54400 nM (pChEMBL 4.260000228881836)
Descriptors: MW 723.67, ALogP 4.28, HBA 9, HBD 6, PSA 202.03, QED 0.06
Compound (SMILES): Cc1ccccc1Oc1ccnc(CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c2nc(C)n(-c3ccc(Cl)cc3)n2)c1
InChIKey: ZMZKVCNYLQEQNG-VMPREFPWSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/Cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly tracer peptide as substrate after 45 mins by fluorescent polarization binding assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 703.25, ALogP 3.93, HBA 9, HBD 6, PSA 202.03, QED 0.06
Compound (SMILES): Cc1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NCc2cc(Oc3cccc(Cl)c3)ccn2)nn1-c1cc(Cl)cc(Cl)c1
InChIKey: LVLIAMXNRSCKEL-VMPREFPWSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/Cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly tracer peptide as substrate after 45 mins by fluorescent polarization binding assay
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 758.11, ALogP 4.93, HBA 9, HBD 6, PSA 202.03, QED 0.05
Compound (SMILES): CC(=O)NCc1cccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3c(Cl)cccc32)c1
InChIKey: VWJNBZCPVKZXCI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at CCR4 receptor in human whole blood assessed as F-actin polymerization after 30 mins by FACS-based flow cytometric analysis
Measurement: Kd = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 509.44, ALogP 4.89, HBA 6, HBD 2, PSA 93.09, QED 0.37
Compound (SMILES): CC(=O)NCc1cccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3c(F)cccc32)c1
InChIKey: LCRWPEATRURWFI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at CCR4 receptor in human whole blood assessed as F-actin polymerization after 30 mins by FACS-based flow cytometric analysis
Measurement: Kd = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 492.99, ALogP 4.38, HBA 6, HBD 2, PSA 93.09, QED 0.4
Compound (SMILES): CC(=O)NCc1cccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3c(O)cccc32)c1
InChIKey: CODZFMVGMOWYBR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at CCR4 receptor in human whole blood assessed as F-actin polymerization after 30 mins by FACS-based flow cytometric analysis
Measurement: Kd = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 490.99, ALogP 3.94, HBA 7, HBD 3, PSA 113.32, QED 0.36
Compound (SMILES): CC(=O)NCc1cccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3c(C#N)cccc32)c1
InChIKey: KBOCYTFLGYCMMS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human recombinant CCR4 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 500.01, ALogP 4.11, HBA 7, HBD 2, PSA 116.88, QED 0.4
Compound (SMILES): CC(=O)NCc1cccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3c(CO)cccc32)c1
InChIKey: AUIYEVWOONJZFS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at CCR4 receptor in human whole blood assessed as F-actin polymerization after 30 mins by FACS-based flow cytometric analysis
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 505.02, ALogP 3.73, HBA 7, HBD 3, PSA 113.32, QED 0.34
Compound (SMILES): CC(=O)NCc1cccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3c(C(C)=O)cccc32)c1
InChIKey: YKZJHVPUMKWJLG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human recombinant CCR4 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 517.03, ALogP 4.44, HBA 7, HBD 2, PSA 110.16, QED 0.34
Compound (SMILES): CC(=O)NCc1cccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3c(C(C)O)cccc32)c1
InChIKey: MIRKJXGSFQXYOJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at CCR4 receptor in human whole blood assessed as F-actin polymerization after 30 mins by FACS-based flow cytometric analysis
Measurement: Kd = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 519.05, ALogP 4.29, HBA 7, HBD 3, PSA 113.32, QED 0.32
Compound (SMILES): CC(=O)NCc1cccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3c(C(C)(C)O)cccc32)c1
InChIKey: VKGBGXKPNDCEJE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human recombinant CCR4 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 533.08, ALogP 4.46, HBA 7, HBD 3, PSA 113.32, QED 0.31
Compound (SMILES): CC(=O)NCc1cccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3c(C(F)F)cccc32)c1
InChIKey: FWDBCHHWAWMCFJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at CCR4 receptor in human whole blood assessed as F-actin polymerization after 30 mins by FACS-based flow cytometric analysis
Measurement: Kd = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 525, ALogP 5.17, HBA 6, HBD 2, PSA 93.09, QED 0.33
Compound (SMILES): COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)C2COC2)c1
InChIKey: OAJAPWZEKRNCMK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at CCR4 receptor in human whole blood assessed as F-actin polymerization after 30 mins by FACS-based flow cytometric analysis
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 547.06, ALogP 3.87, HBA 8, HBD 2, PSA 111.55, QED 0.33
Compound (SMILES): COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)C2CCO2)c1
InChIKey: WPBQROOHPRPJLM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human recombinant CCR4 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 547.06, ALogP 4.01, HBA 8, HBD 2, PSA 111.55, QED 0.33
Compound (SMILES): COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)C2CCCO2)c1
InChIKey: WHBKLJUDRBLALA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at CCR4 receptor in human whole blood assessed as F-actin polymerization after 30 mins by FACS-based flow cytometric analysis
Measurement: Kd = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 561.08, ALogP 4.4, HBA 8, HBD 2, PSA 111.55, QED 0.31
Compound (SMILES): COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)C2CCOCC2)c1
InChIKey: SPGINZOZRRSDPN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at CCR4 receptor in human whole blood assessed as F-actin polymerization after 30 mins by FACS-based flow cytometric analysis
Measurement: Kd = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 575.11, ALogP 4.65, HBA 8, HBD 2, PSA 111.55, QED 0.3
Compound (SMILES): CN[C@H](C)C(=O)NCc1cccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3c(OC)cccc32)c1
InChIKey: GDRATRAGKPCRIV-OAHLLOKOSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at CCR4 receptor in human whole blood assessed as F-actin polymerization after 30 mins by FACS-based flow cytometric analysis
Measurement: Kd = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 548.09, ALogP 3.83, HBA 8, HBD 3, PSA 114.35, QED 0.28
Compound (SMILES): COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)C(C)(C)N)c1
InChIKey: SIBHOWSWIFTOMQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at CCR4 receptor in human whole blood assessed as F-actin polymerization after 30 mins by FACS-based flow cytometric analysis
Measurement: Kd = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 548.09, ALogP 3.96, HBA 8, HBD 3, PSA 128.34, QED 0.29
Compound (SMILES): COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)[C@@H]2CCCCN2)c1
InChIKey: BKWSVOITUDUHBY-IBGZPJMESA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at CCR4 receptor in human whole blood assessed as F-actin polymerization after 30 mins by FACS-based flow cytometric analysis
Measurement: Kd = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 574.13, ALogP 4.37, HBA 8, HBD 3, PSA 114.35, QED 0.27
Compound (SMILES): COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)[C@H]2COCCN2)c1
InChIKey: BRKCAVQLAJCUTK-GOSISDBHSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at CCR4 receptor in human whole blood assessed as F-actin polymerization after 30 mins by FACS-based flow cytometric analysis
Measurement: Kd = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 576.1, ALogP 3.21, HBA 9, HBD 3, PSA 123.58, QED 0.28
Compound (SMILES): COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)[C@@H]2COCCN2)c1
InChIKey: BRKCAVQLAJCUTK-SFHVURJKSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at CCR4 receptor in human whole blood assessed as F-actin polymerization after 30 mins by FACS-based flow cytometric analysis
Measurement: Kd = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 576.1, ALogP 3.21, HBA 9, HBD 3, PSA 123.58, QED 0.28
Compound (SMILES): COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)C2COCCN2C)c1
InChIKey: XFROBWVHVSYXPV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at CCR4 receptor in human whole blood assessed as F-actin polymerization after 30 mins by FACS-based flow cytometric analysis
Measurement: Kd = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 590.13, ALogP 3.56, HBA 9, HBD 2, PSA 114.79, QED 0.31
Compound (SMILES): COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC2COC2)c1
InChIKey: PJXQVBYWJSJHRY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human recombinant CCR4 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 519.05, ALogP 4.1, HBA 8, HBD 2, PSA 94.48, QED 0.35
Compound (SMILES): COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cc(CNC(C)=O)ccn1
InChIKey: YKRHDRCYNRNRRR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at CCR4 receptor in human whole blood assessed as F-actin polymerization after 30 mins by FACS-based flow cytometric analysis
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 506.01, ALogP 3.64, HBA 8, HBD 2, PSA 115.21, QED 0.38
Compound (SMILES): COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1ccnc(CNC(C)=O)c1
InChIKey: DBTWCVNYWAJUND-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human recombinant CCR4 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 506.01, ALogP 3.64, HBA 8, HBD 2, PSA 115.21, QED 0.38
Compound (SMILES): COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(C)=O)n1
InChIKey: MWOGDPOCLAMQHQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human recombinant CCR4 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 506.01, ALogP 3.64, HBA 8, HBD 2, PSA 115.21, QED 0.38
Compound (SMILES): COc1c(F)ccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(C)=O)c1
InChIKey: TVVJOUFRFOLJOS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at CCR4 receptor in human whole blood assessed as F-actin polymerization after 30 mins by FACS-based flow cytometric analysis
Measurement: Kd = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 523.01, ALogP 4.38, HBA 7, HBD 2, PSA 102.32, QED 0.36
Compound (SMILES): COc1c(F)ccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)C(C)(C)O)c1
InChIKey: IDEBAGBKCFKXLA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at CCR4 receptor in human whole blood assessed as F-actin polymerization after 30 mins by FACS-based flow cytometric analysis
Measurement: Kd = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 567.06, ALogP 4.14, HBA 8, HBD 3, PSA 122.55, QED 0.28
Compound (SMILES): COc1cc(F)cc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(C)=O)c1
InChIKey: GBCHVZPQMAAJPG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at CCR4 receptor in human whole blood assessed as F-actin polymerization after 30 mins by FACS-based flow cytometric analysis
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 523.01, ALogP 4.38, HBA 7, HBD 2, PSA 102.32, QED 0.36
Compound (SMILES): COc1cc(F)cc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)C(C)(C)O)c1
InChIKey: BTSOAFGYNROARI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at CCR4 receptor in human whole blood assessed as F-actin polymerization after 30 mins by FACS-based flow cytometric analysis
Measurement: Kd = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 567.06, ALogP 4.14, HBA 8, HBD 3, PSA 122.55, QED 0.28
Compound (SMILES): COc1ccc(F)c2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(C)=O)c1
InChIKey: ZHPAIQLXCBMDSK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human recombinant CCR4 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 523.01, ALogP 4.38, HBA 7, HBD 2, PSA 102.32, QED 0.36
Compound (SMILES): CN(C)CCCn1c2c(c3ccc(N)cc3c1=O)C(=O)c1ccccc1-2
InChIKey: NABOZFKQMMKPEB-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activation of human RXRalpha activity expressed in COS1 cells after 12 hrs by RXRE-luciferase reporter gene assay
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 347.42, ALogP 2.75, HBA 5, HBD 1, PSA 68.33, QED 0.58
Compound (SMILES): Cc1cc(C2CC=CCN(C)C2)ccc1Cl
InChIKey: MMBDWDAKDCKUAX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 235.76, ALogP 3.62, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): Cc1cc(C2CC=CCNC2)ccc1Cl
InChIKey: KRNOLRHDBBTXOP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells by electrophysiological assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 221.73, ALogP 3.28, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): Fc1ccc(C2CC=CCNC2)cc1Cl
InChIKey: PTKQUPHPZRJQRH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 225.69, ALogP 3.11, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): Clc1ccc(C2CC=CCNC2)cc1
InChIKey: IGHNBPCIIFLLHN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells by electrophysiological assay
Measurement: IC50 > 31000 nM (pChEMBL 4.508999824523926)
Descriptors: MW 207.7, ALogP 2.97, HBA 1, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): Clc1cccc(C2CC=CCNC2)c1
InChIKey: NWTJKIVXQLVNCQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells by electrophysiological assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 207.7, ALogP 2.97, HBA 1, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): CN1CC=CCC(c2cc3ccccc3o2)C1
InChIKey: LBMMBEDCUJAMIZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 227.31, ALogP 3.41, HBA 2, HBD 0, PSA 16.38, QED 0.69
Compound (SMILES): C1=CCC(c2cc3ccccc3o2)CNC1
InChIKey: IHFKHNCURWJDHC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 213.28, ALogP 3.07, HBA 2, HBD 1, PSA 25.17, QED 0.74
Compound (SMILES): CN1CCCCC(c2ccc(Cl)c(Cl)c2)C1
InChIKey: NYADKXRJISYHGA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells by electrophysiological assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 258.19, ALogP 4.19, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): Clc1ccc(C2CCCCNC2)cc1Cl
InChIKey: CWYBNSVSYKQGJB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 244.16, ALogP 3.85, HBA 1, HBD 1, PSA 12.03, QED 0.79
Compound (SMILES): OCCN1CC=CC[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: ODFLDWCDMOARBM-LBPRGKRZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 286.2, ALogP 3.33, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): COCCN1CC=CC[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: RZPGXWQFZWSYES-ZDUSSCGKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 300.23, ALogP 3.99, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): OCC[C@]1(c2ccc(Cl)c(Cl)c2)CCCCNC1
InChIKey: XXTLAOZBJDRYIU-CQSZACIVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 288.22, ALogP 3.39, HBA 2, HBD 2, PSA 32.26, QED 0.89
Compound (SMILES): COc1cc(O)c(C(CC(=O)N2CCCCCC2)c2ccc3c(c2)OCO3)c(OC)c1
InChIKey: DXYFTQLOPDFMGK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at transactivation domain of RORgammat (unknown origin) expressed in Drosophila Schneider cells co-expressing Gal4-DNA binding domain
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 427.5, ALogP 4.06, HBA 6, HBD 1, PSA 77.46, QED 0.75
Compound (SMILES): CCCCNC(=O)CC(c1ccc2c(c1)OCO2)c1c(O)cc(OC)cc1OC
InChIKey: JWRWXNHLPMLNND-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at transactivation domain of RORgammat (unknown origin) expressed in Drosophila Schneider cells co-expressing Gal4-DNA binding domain
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 401.46, ALogP 3.58, HBA 6, HBD 2, PSA 86.25, QED 0.62
Compound (SMILES): COc1cc(O)c(C(CC(=O)Nc2ccc(C)cc2)c2ccc3c(c2)OCO3)c(OC)c1
InChIKey: LYCXCEMDNGPEIR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at transactivation domain of RORgammat (unknown origin) expressed in Drosophila Schneider cells co-expressing Gal4-DNA binding domain
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 435.48, ALogP 4.61, HBA 6, HBD 2, PSA 86.25, QED 0.56
Compound (SMILES): COc1cc(O)c(C(CC(=O)N2CCCCC2C)c2ccc3c(c2)OCO3)c(OC)c1
InChIKey: BPSFOTGQNRKNLZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at transactivation domain of RORgammat (unknown origin) expressed in Drosophila Schneider cells co-expressing Gal4-DNA binding domain
Measurement: IC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 427.5, ALogP 4.06, HBA 6, HBD 1, PSA 77.46, QED 0.75
Compound (SMILES): COc1cc(O)c(C(CC(=O)N2CCC(C)CC2)c2ccc3c(c2)OCO3)c(OC)c1
InChIKey: RVDDFWHDMUQVLX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at transactivation domain of RORgammat (unknown origin) expressed in Drosophila Schneider cells co-expressing Gal4-DNA binding domain
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 427.5, ALogP 3.92, HBA 6, HBD 1, PSA 77.46, QED 0.75
Compound (SMILES): COc1cc(O)c(C(CC(=O)N2CCCC(C)(C)C2)c2ccc3c(c2)OCO3)c(OC)c1
InChIKey: FSNDAMNIFUFOBQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at transactivation domain of RORgammat (unknown origin) expressed in Drosophila Schneider cells co-expressing Gal4-DNA binding domain
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 441.52, ALogP 4.31, HBA 6, HBD 1, PSA 77.46, QED 0.72
Compound (SMILES): COc1cc(O)c(C(CC(=O)N2C[C@@H](C)O[C@@H](C)C2)c2ccc3c(c2)OCO3)c(OC)c1
InChIKey: PLNPXYQHYDMAGY-MVVMVCHASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at transactivation domain of RORgammat (unknown origin) expressed in Drosophila Schneider cells co-expressing Gal4-DNA binding domain
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 443.5, ALogP 3.3, HBA 7, HBD 1, PSA 86.69, QED 0.73
Compound (SMILES): CC[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: YKEOPYUONVHGAZ-JPJNWVEQSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of recombinant RSK2 (unknown origin) expressed in baculovirus infected Sf9 cells assessed as decrease in substrate phosphorylation using GST-fusion protein containing ERalpha-Ser167 sequence-RLASTND as substrate by chemiluminescence analysis
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 446.41, ALogP 1.17, HBA 10, HBD 6, PSA 170.05, QED 0.34
Compound (SMILES): CCC[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: KJCRKINUZWFECN-QXKHQJIESA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of recombinant RSK2 (unknown origin) expressed in baculovirus infected Sf9 cells assessed as decrease in substrate phosphorylation using GST-fusion protein containing ERalpha-Ser167 sequence-RLASTND as substrate by chemiluminescence analysis
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 460.44, ALogP 1.56, HBA 10, HBD 6, PSA 170.05, QED 0.33
Compound (SMILES): CC(C)C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: XDTPAAMXVSEUMQ-IMLMFSNGSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of recombinant RSK2 (unknown origin) expressed in baculovirus infected Sf9 cells assessed as decrease in substrate phosphorylation using GST-fusion protein containing ERalpha-Ser167 sequence-RLASTND as substrate by chemiluminescence analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 474.46, ALogP 1.81, HBA 10, HBD 6, PSA 170.05, QED 0.32
Compound (SMILES): CCC[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1OC(C)=O
InChIKey: LYPFUSXIPAESSO-JRQRPHQWSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of recombinant RSK2 (unknown origin) expressed in baculovirus infected Sf9 cells assessed as decrease in substrate phosphorylation using GST-fusion protein containing ERalpha-Ser167 sequence-RLASTND as substrate by chemiluminescence analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 502.47, ALogP 2.13, HBA 11, HBD 5, PSA 176.12, QED 0.31
Compound (SMILES): CCC[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](OC(C)=O)[C@H](O)[C@H]1OC(C)=O
InChIKey: KJNVQQRKZXSWGI-WGXSRGGHSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of recombinant RSK2 (unknown origin) expressed in baculovirus infected Sf9 cells assessed as decrease in substrate phosphorylation using GST-fusion protein containing ERalpha-Ser167 sequence-RLASTND as substrate by chemiluminescence analysis
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 544.51, ALogP 2.7, HBA 12, HBD 4, PSA 182.19, QED 0.32
Compound (SMILES): CCC[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: PRMVLMCLSDUYOK-ODHHTFEASA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of recombinant RSK2 (unknown origin) expressed in baculovirus infected Sf9 cells assessed as decrease in substrate phosphorylation using GST-fusion protein containing ERalpha-Ser167 sequence-RLASTND as substrate by chemiluminescence analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 544.51, ALogP 2.7, HBA 12, HBD 4, PSA 182.19, QED 0.32
Compound (SMILES): CCC[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: HDCQFGSWWKAJHS-UDKWMEDXSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of recombinant RSK2 (unknown origin) expressed in baculovirus infected Sf9 cells assessed as decrease in substrate phosphorylation using GST-fusion protein containing ERalpha-Ser167 sequence-RLASTND as substrate by chemiluminescence analysis
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 586.55, ALogP 3.28, HBA 13, HBD 3, PSA 188.26, QED 0.26
Compound (SMILES): CNc1nc(Nc2ccn(C)n2)ncc1C(F)(F)F
InChIKey: XDBKWHDMKACIGP-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin) autophosphorylation by cell-based assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 272.23, ALogP 2.01, HBA 6, HBD 2, PSA 67.66, QED 0.89
Compound (SMILES): CNc1nc(Nc2ccnn2C)ncc1C(F)(F)F
InChIKey: CAQAFYABVIEBLT-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin) autophosphorylation by cell-based assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 272.23, ALogP 2.01, HBA 6, HBD 2, PSA 67.66, QED 0.89
Compound (SMILES): CNc1nc(Nc2cnn(C)c2)ncc1C(F)(F)F
InChIKey: IRTKOMDLRUBMPK-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin) autophosphorylation by cell-based assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 272.23, ALogP 2.01, HBA 6, HBD 2, PSA 67.66, QED 0.89
Compound (SMILES): CNc1nc(Nc2cn(C)nc2C)ncc1C(F)(F)F
InChIKey: UTBRMMZZLJGOHJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Reversible inhibition of CYP1A2 (unknown origin) using phenacetin as substrate by LC-MS/MS analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 286.26, ALogP 2.32, HBA 6, HBD 2, PSA 67.66, QED 0.91
Compound (SMILES): CNc1nc(Nc2cnn(C)c2C)ncc1C(F)(F)F
InChIKey: XFRKATXKXCYIJI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Reversible inhibition of CYP1A2 (unknown origin) using phenacetin as substrate by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 286.26, ALogP 2.32, HBA 6, HBD 2, PSA 67.66, QED 0.91
Compound (SMILES): CNc1nc(Nc2cnn(C)c2Cl)ncc1C(F)(F)F
InChIKey: QSRNIRWKKRHBNL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Reversible inhibition of CYP1A2 (unknown origin) using phenacetin as substrate by LC-MS/MS analysis
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 306.68, ALogP 2.67, HBA 6, HBD 2, PSA 67.66, QED 0.91
Compound (SMILES): CCn1cc(Nc2ncc(C(F)(F)F)c(NC)n2)c(C)n1
InChIKey: ZPYKCIFIFZRSDS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Reversible inhibition of CYP1A2 (unknown origin) using phenacetin as substrate by LC-MS/MS analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 300.29, ALogP 2.81, HBA 6, HBD 2, PSA 67.66, QED 0.91
Compound (SMILES): CCn1ncc(Nc2ncc(C(F)(F)F)c(NC)n2)c1C
InChIKey: CGANCTPXAPOGFY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Reversible inhibition of CYP1A2 (unknown origin) using phenacetin as substrate by LC-MS/MS analysis
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 300.29, ALogP 2.81, HBA 6, HBD 2, PSA 67.66, QED 0.91
Compound (SMILES): CNc1nc(Nc2cn(C(C)C)nc2C)ncc1C(F)(F)F
InChIKey: WJQKDQRBBJAHPX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Reversible inhibition of CYP1A2 (unknown origin) using phenacetin as substrate by LC-MS/MS analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 314.32, ALogP 3.37, HBA 6, HBD 2, PSA 67.66, QED 0.91
Compound (SMILES): CNc1nc(Nc2cnn(C(C)C)c2C)ncc1C(F)(F)F
InChIKey: DGQIJLFCHQYFDC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Reversible inhibition of CYP1A2 (unknown origin) using phenacetin as substrate by LC-MS/MS analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 314.32, ALogP 3.37, HBA 6, HBD 2, PSA 67.66, QED 0.91
Compound (SMILES): CNc1nc(Nc2cn(CCOC)nc2C)ncc1C(F)(F)F
InChIKey: UYRIPPKFZHHKOO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Reversible inhibition of CYP1A2 (unknown origin) using phenacetin as substrate by LC-MS/MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 330.31, ALogP 2.43, HBA 7, HBD 2, PSA 76.89, QED 0.85
Compound (SMILES): CNc1nc(Nc2cnn(CCOC)c2C)ncc1C(F)(F)F
InChIKey: NUWDQLQAMMOSMC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Reversible inhibition of CYP1A2 (unknown origin) using phenacetin as substrate by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.31, ALogP 2.43, HBA 7, HBD 2, PSA 76.89, QED 0.85
Compound (SMILES): CNc1nc(Nc2cn(CCC#N)nc2C)ncc1C(F)(F)F
InChIKey: YCILXEGUNDPVFC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Reversible inhibition of CYP1A2 (unknown origin) using phenacetin as substrate by LC-MS/MS analysis
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 325.3, ALogP 2.7, HBA 7, HBD 2, PSA 91.45, QED 0.88
Compound (SMILES): CNc1nc(Nc2cnn(CCC#N)c2C)ncc1C(F)(F)F
InChIKey: MAZUCQLQRCMGCC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Reversible inhibition of CYP1A2 (unknown origin) using phenacetin as substrate by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.3, ALogP 2.7, HBA 7, HBD 2, PSA 91.45, QED 0.88
Compound (SMILES): CNc1nc(Nc2cnn(CC(C)(C)C#N)c2C)ncc1C(F)(F)F
InChIKey: PDISIGKAKURBGN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Reversible inhibition of CYP1A2 (unknown origin) using phenacetin as substrate by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.35, ALogP 3.34, HBA 7, HBD 2, PSA 91.45, QED 0.86
Compound (SMILES): CNc1nc(Nc2cnn(CC(C)(C)O)c2C)ncc1C(F)(F)F
InChIKey: QKDNNKDYURKFJQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Reversible inhibition of CYP1A2 (unknown origin) using phenacetin as substrate by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.34, ALogP 2.56, HBA 7, HBD 3, PSA 87.89, QED 0.77
Compound (SMILES): CNc1nc(Nc2cnn(CC(C)(C)O)c2Cl)ncc1C(F)(F)F
InChIKey: IKBCWJODRQLGHR-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Reversible inhibition of CYP1A2 (unknown origin) using phenacetin as substrate by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.76, ALogP 2.9, HBA 7, HBD 3, PSA 87.89, QED 0.76
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2nnc3n2CCN(C2CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC2)CC3)cc1S(=O)(=O)C(F)(F)F
InChIKey: DDDMRTKQCKWLKN-UUWRZZSWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl-2 (unknown origin) by surface plasmon resonance analysis
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 931.57, ALogP 7.74, HBA 12, HBD 2, PSA 132.77, QED 0.09
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3c2CCN(C2CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC2)C3)cc1S(=O)(=O)C(F)(F)F
InChIKey: ZLPUERMAGNHUAF-UUWRZZSWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-xL/BAK (unknown origin) interaction
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 928.57, ALogP 8.44, HBA 11, HBD 2, PSA 127.84, QED 0.09
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3c2CCN(C2CCN(Cc4cc(F)ccc4-c4ccc(Cl)cc4)CC2)C3)cc1S(=O)(=O)C(F)(F)F
InChIKey: ZURNBNBFNSFMLM-UUWRZZSWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-xL/BAK (unknown origin) interaction
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 946.56, ALogP 8.58, HBA 11, HBD 2, PSA 127.84, QED 0.07
Compound (SMILES): CC(c1ccccc1-c1ccc(Cl)cc1)N1CCC(N2CCc3c(ncnc3NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c(S(=O)(=O)C(F)(F)F)c3)C2)CC1
InChIKey: SFKFJKZVOGQGAY-MGCITJBXSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-xL/BAK (unknown origin) interaction
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 942.6, ALogP 9, HBA 11, HBD 2, PSA 127.84, QED 0.09
Compound (SMILES): CC(C)(C)n1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2F)cc1
InChIKey: DPMZFYDZFBBZHQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 1039.92 nM (pChEMBL 5.980000019073486)
Descriptors: MW 540.56, ALogP 6.51, HBA 7, HBD 1, PSA 86.11, QED 0.28
Compound (SMILES): Cc1cc(C)n(-c2ccc(Oc3ccc(S(=O)(=O)Nc4nccs4)cc3C#N)cc2)n1
InChIKey: JJMVBAVVQOHYQV-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 1050.03 nM (pChEMBL 5.980000019073486)
Descriptors: MW 451.53, ALogP 4.41, HBA 8, HBD 1, PSA 109.9, QED 0.46
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1cc(C2CC2)nn1-c1cc(F)ccc1F
InChIKey: LVCVDTSZWQZAFN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 1079.94 nM (pChEMBL 5.96999979019165)
Descriptors: MW 499.52, ALogP 4.95, HBA 8, HBD 1, PSA 109.9, QED 0.39
Compound (SMILES): Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ccc(F)cn2)cc1F
InChIKey: WRGVMOVHBYBGED-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 1100.02 nM (pChEMBL 5.960000038146973)
Descriptors: MW 476.89, ALogP 5.01, HBA 6, HBD 1, PSA 86.11, QED 0.42
Compound (SMILES): COCc1cc(C(F)F)nn1-c1cccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)c1
InChIKey: BKOCBVPQAHHZGS-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 1100.02 nM (pChEMBL 5.960000038146973)
Descriptors: MW 517.54, ALogP 4.88, HBA 9, HBD 1, PSA 119.13, QED 0.34
Compound (SMILES): Cc1nn(C)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)cc1
InChIKey: DAMMXKKJKVITHA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 1100.02 nM (pChEMBL 5.960000038146973)
Descriptors: MW 451.53, ALogP 4.32, HBA 8, HBD 1, PSA 109.9, QED 0.47
Compound (SMILES): COc1cccc(-c2cc(Oc3ccc(S(=O)(=O)Nc4ncc(F)s4)cc3C#N)ccc2Cl)c1
InChIKey: KERXUBXOMSEYNX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 1100.02 nM (pChEMBL 5.960000038146973)
Descriptors: MW 515.98, ALogP 6.08, HBA 7, HBD 1, PSA 101.31, QED 0.32
Compound (SMILES): Cc1cc(-c2ccnn2C)ccc1Oc1ccc(S(=O)(=O)Nc2ncc(F)s2)cc1C#N
InChIKey: DCRPPFHJAFKVCR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 1100.02 nM (pChEMBL 5.960000038146973)
Descriptors: MW 469.52, ALogP 4.46, HBA 8, HBD 1, PSA 109.9, QED 0.45
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1cc(F)cc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)c1
InChIKey: NOCBFHOXESOKSF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 1100.02 nM (pChEMBL 5.960000038146973)
Descriptors: MW 523.49, ALogP 5.17, HBA 8, HBD 1, PSA 109.9, QED 0.35
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1ccn[nH]1
InChIKey: HWZRSTGNKARGTN-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp method
Measurement: IC50 = 25231 nM (pChEMBL 4.599999904632568)
Descriptors: MW 458.91, ALogP 4.05, HBA 8, HBD 2, PSA 133.65, QED 0.44
Compound (SMILES): CCN1CC(n2nccc2-c2cc(Cl)ccc2Oc2ccc(S(=O)(=O)Nc3cscn3)cc2C#N)C1
InChIKey: OGBDDOBYHJYBFF-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 541.06, ALogP 5, HBA 9, HBD 1, PSA 113.14, QED 0.33
Compound (SMILES): Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
InChIKey: FVGGAZKZIUTNLQ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.94, ALogP 4.06, HBA 9, HBD 1, PSA 122.79, QED 0.45
Compound (SMILES): Cn1nccc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2nncs2)cc1Cl
InChIKey: ZPWWVFANUGXHSA-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 500.36, ALogP 4.98, HBA 8, HBD 1, PSA 99, QED 0.4
Compound (SMILES): O=S(=O)(Nc1nncs1)c1cc(Cl)c(Oc2ccc(C(F)(F)F)cc2-c2ccnnc2)cc1F
InChIKey: ZAGGUCLXSCVDCK-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 531.9, ALogP 5.4, HBA 8, HBD 1, PSA 106.96, QED 0.33
Compound (SMILES): O=C(O)c1cn2ccccc2n1
InChIKey: WQLJLPDGSLZYEP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Binding affinity to COX1 (unknown origin)
Measurement: Kd = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 162.15, ALogP 1.03, HBA 3, HBD 1, PSA 54.6, QED 0.68
Compound (SMILES): O=C(O)c1cc2c(s1)CCC2
InChIKey: XSFUFVBXPLWNBK-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant N-terminal His-tagged DAO Y224A mutant expressed in Escherichia coli BL21(DE3) using D-alanine as substrate after 10 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 4590 nM (pChEMBL 5.340000152587891)
Descriptors: MW 168.22, ALogP 1.94, HBA 2, HBD 1, PSA 37.3, QED 0.7
Compound (SMILES): Cc1ccccc1-c1nnc(O)o1
InChIKey: HNMIXYJTZWBBCA-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Biochemical Notum Enzymatic Activity Assay: An Echo liquid handler was used to acoustically dispense 500 nL of compounds into dry Greiner 384-well plates (catalog #781076), followed by 25 μL of 2 μM trisodium 8-octanoyloxypyrene-1,3,6-trisulfonate (OPTS, Sigma #74875) solution in 50 mM Tris, 5 mM CaCl2), 0.5 mM MgCl2, pH 7.4 assay buffer, and 25 μL of 2.38 nM notum carboxyesterase enzyme solution in the same buffer to every well in the assay plate. After 1 hour incubation at room temperature, fluorescence was measured on a PheraSTAR FSX microplate reader with an excitation wavelength of 485 nm and emission wavelength of 520 nm.
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 176.17, ALogP 1.75, HBA 4, HBD 1, PSA 59.15, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2CO)cc1
InChIKey: XCDUUGYZODDUMD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 415.45, ALogP 0.26, HBA 7, HBD 3, PSA 169.7, QED 0.41
Compound (SMILES): NS(=O)(=O)c1cccc(S(N)(=O)=O)c1
InChIKey: HUYYFHGIHVULSU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 236.27, ALogP -1.02, HBA 4, HBD 2, PSA 120.32, QED 0.68
Compound (SMILES): NS(=O)(=O)c1cc(Cl)cc(Cl)c1O
InChIKey: ZJLNEJARVJZSHY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 242.08, ALogP 1.35, HBA 3, HBD 2, PSA 80.39, QED 0.78