lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC1CN(C(=O)c2cc3cc(Cl)cc(F)c3[nH]2)C1
InChIKey: ZSKPBGNERYGHMM-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 281.72, ALogP 2, HBA 2, HBD 2, PSA 48.13, QED 0.88
Compound (SMILES): CN[C@@H]1CCN(C(=O)c2cc3cc(Cl)cc(F)c3[nH]2)C1
InChIKey: PKDHDUKNDAOZMB-SNVBAGLBSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 295.75, ALogP 2.39, HBA 2, HBD 2, PSA 48.13, QED 0.89
Compound (SMILES): O=C(c1cc2cc(Cl)cc(F)c2[nH]1)N1CCNCC1
InChIKey: XIPMCEQSWIQQQT-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 281.72, ALogP 2.01, HBA 2, HBD 2, PSA 48.13, QED 0.84
Compound (SMILES): CN1CCN(C(=O)c2cc3cc(Cl)cc([N+](=O)[O-])c3[nH]2)CC1
InChIKey: FKACYPTZQOXPJW-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 322.75, ALogP 2.12, HBA 4, HBD 1, PSA 82.48, QED 0.68
Compound (SMILES): Cc1ccc(F)c2cc(C(=O)N3CCN(C)CC3)[nH]c12
InChIKey: KLOKMUJUEXOUDA-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 275.33, ALogP 2, HBA 2, HBD 1, PSA 39.34, QED 0.86
Compound (SMILES): CN1CCN(C(=O)c2cc3c(F)ccc(F)c3[nH]2)CC1
InChIKey: SWHPNVHSLVSPFW-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 279.29, ALogP 1.83, HBA 2, HBD 1, PSA 39.34, QED 0.86
Compound (SMILES): CCn1/c(=C\C=C\C2=[N+](CC)c3cccc4cccc2c34)c2cccc3cccc1c32.[I-]
InChIKey: XEVONBQEQBFIJT-UHFFFAOYSA-M
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of His-tagged PRMT1 expressed in Escherichia coli BL21(DE3) cells using [14C]-S-adenosyl-L-methionine and histone H4 peptide after 8 mins by scintillation counting
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 401.53, ALogP 6.19, HBA 1, HBD 0, PSA 7.94, QED 0.32
Compound (SMILES): CCCCn1/c(=C\C=C\C2=[N+](CCCC)c3cccc4cccc2c34)c2cccc3cccc1c32.[I-]
InChIKey: XBOWLVSGVMTFQX-UHFFFAOYSA-M
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of His-tagged PRMT1 expressed in Escherichia coli BL21(DE3) cells using [14C]-S-adenosyl-L-methionine and histone H4 peptide after 8 mins by scintillation counting
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 457.64, ALogP 7.75, HBA 1, HBD 0, PSA 7.94, QED 0.21
Compound (SMILES): C(/C=C/C1=[N+](CCCc2ccccc2)c2cccc3cccc1c23)=c1\c2cccc3cccc(c32)n1CCCc1ccccc1.[I-]
InChIKey: NPEKQTLBKBAGJG-UHFFFAOYSA-M
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of His-tagged PRMT1 expressed in Escherichia coli BL21(DE3) cells using [14C]-S-adenosyl-L-methionine and histone H4 peptide after 8 mins by scintillation counting
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 581.78, ALogP 9.42, HBA 1, HBD 0, PSA 7.94, QED 0.14
Compound (SMILES): CC1(C)C(/C=C/C=C2/N(CCCc3ccccc3)c3ccccc3C2(C)C)=[N+](CCCc2ccccc2)c2ccccc21.[Br-]
InChIKey: ZJBJPSWQWWNTHT-UHFFFAOYSA-M
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of His-tagged PRMT1 expressed in Escherichia coli BL21(DE3) cells using [14C]-S-adenosyl-L-methionine and histone H4 peptide after 8 mins by scintillation counting
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 565.83, ALogP 9.57, HBA 1, HBD 0, PSA 6.25, QED 0.17
Compound (SMILES): CCN1/C(=C/C=C/C2=[N+](CC)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.[I-]
InChIKey: RDCWRZDJSZMFQA-UHFFFAOYSA-M
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of His-tagged PRMT1 expressed in Escherichia coli BL21(DE3) cells using [14C]-S-adenosyl-L-methionine and histone H4 peptide after 8 mins by scintillation counting
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 485.7, ALogP 8.65, HBA 1, HBD 0, PSA 6.25, QED 0.26
Compound (SMILES): CCCCN1/C(=C/C=C/C2=[N+](CCCC)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.[I-]
InChIKey: HWWGFJINQTYLLX-UHFFFAOYSA-M
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of His-tagged PRMT1 expressed in Escherichia coli BL21(DE3) cells using [14C]-S-adenosyl-L-methionine and histone H4 peptide after 8 mins by scintillation counting
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 541.8, ALogP 10.21, HBA 1, HBD 0, PSA 6.25, QED 0.2
Compound (SMILES): CC1(C)C(/C=C/C=C2/N(CCCc3ccccc3)c3ccc4ccccc4c3C2(C)C)=[N+](CCCc2ccccc2)c2ccc3ccccc3c21.[I-]
InChIKey: ZVFSIXUHVAEZHT-UHFFFAOYSA-M
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of His-tagged PRMT1 expressed in Escherichia coli BL21(DE3) cells using [14C]-S-adenosyl-L-methionine and histone H4 peptide after 8 mins by scintillation counting
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 665.95, ALogP 11.87, HBA 1, HBD 0, PSA 6.25, QED 0.13
Compound (SMILES): O=C(Nc1cnc(Cl)nc1)c1ccc(F)c(F)c1
InChIKey: IIBSHMFXVWTQSJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 269.64, ALogP 2.66, HBA 3, HBD 1, PSA 54.88, QED 0.85
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc(-c3cc4ccccc4oc3=O)cc2)c1
InChIKey: RTMBGYVFBGIVHT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membranes assessed as hydrolysis of [14C]-anandamide after 30 mins
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 528.65, ALogP 6.64, HBA 6, HBD 1, PSA 81.01, QED 0.15
Compound (SMILES): CCCCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)c4ccccc4oc3c2)c1
InChIKey: BIWGLWXGEPTCNE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membranes assessed as hydrolysis of [14C]-anandamide after 30 mins
Measurement: IC50 = 4290 nM (pChEMBL 5.369999885559082)
Descriptors: MW 516.64, ALogP 6.52, HBA 6, HBD 1, PSA 81.01, QED 0.16
Compound (SMILES): CCCCCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)c4ccccc4oc3c2)c1
InChIKey: GCQJMAWCJXPWDH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membranes assessed as hydrolysis of [14C]-anandamide after 30 mins
Measurement: IC50 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 530.67, ALogP 6.91, HBA 6, HBD 1, PSA 81.01, QED 0.14
Compound (SMILES): CN(CCCOc1ccc2ccc(=O)oc2c1)Cc1cccc(OC(=O)NCCCCCc2ccccc2)c1
InChIKey: LPCKLAOPKGFZKH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membranes assessed as hydrolysis of [14C]-anandamide after 30 mins
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 528.65, ALogP 6.2, HBA 6, HBD 1, PSA 81.01, QED 0.16
Compound (SMILES): CN(CCCOc1ccc2ccc(=O)oc2c1)Cc1cccc(OC(=O)NCCCCCCCN2CCOCC2)c1
InChIKey: SBQAIYUBGADZLI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membranes assessed as hydrolysis of [14C]-anandamide after 30 mins
Measurement: IC50 = 5590 nM (pChEMBL 5.25)
Descriptors: MW 565.71, ALogP 5.07, HBA 8, HBD 1, PSA 93.48, QED 0.19
Compound (SMILES): CN(CCCOc1ccc2c(=O)c3cccnc3oc2c1)Cc1cccc(OC(=O)NCCCCCc2ccccc2)c1
InChIKey: UAAXSLDYQFFMML-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membranes assessed as hydrolysis of [14C]-anandamide after 30 mins
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 579.7, ALogP 6.74, HBA 7, HBD 1, PSA 93.9, QED 0.11
Compound (SMILES): CN(CCCOc1ccc2c(=O)c3cccnc3oc2c1)Cc1cccc(OC(=O)NCCCCCCCN2CCOCC2)c1
InChIKey: ZFRILRHOSKWEAM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membranes assessed as hydrolysis of [14C]-anandamide after 30 mins
Measurement: IC50 = 4310 nM (pChEMBL 5.369999885559082)
Descriptors: MW 616.76, ALogP 5.61, HBA 9, HBD 1, PSA 106.37, QED 0.13
Compound (SMILES): Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2ccnn12
InChIKey: DACARRUBIAXSBX-IBGZPJMESA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human recombinant MMP7 using MCA-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2.AcOH as substrate preincubated for 10 mins measured by fluorescence analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 540.54, ALogP 2.41, HBA 8, HBD 4, PSA 164.02, QED 0.29
Compound (SMILES): Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C(F)(F)F)c2)nc2c(F)cnn12
InChIKey: CZRLAOXITNZAJA-FQEVSTJZSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human recombinant MMP7 using MCA-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2.AcOH as substrate preincubated for 10 mins measured by fluorescence analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 573.48, ALogP 4.38, HBA 6, HBD 3, PSA 125.69, QED 0.29
Compound (SMILES): COc1ccc(C/C(=N\O)C(=O)NCCSC)cc1Br
InChIKey: JYCYFTYNRQBARD-LFIBNONCSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 361.26, ALogP 2.31, HBA 5, HBD 2, PSA 70.92, QED 0.34
Compound (SMILES): COc1ccc(C/C(=N\O)C(=O)NCCSSCCNC(=O)/C(Cc2ccc(OC)c(Br)c2)=N/O)cc1Br
InChIKey: TWLIBXMQEPMNIV-CZYCKNNWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 692.45, ALogP 4.29, HBA 10, HBD 4, PSA 141.84, QED 0.07
Compound (SMILES): O=C(NCCS)/C(Cc1ccc(O)c(Br)c1)=N/O
InChIKey: PCQQFHBCWBFDEF-NTEUORMPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 333.21, ALogP 1.57, HBA 5, HBD 4, PSA 81.92, QED 0.29
Compound (SMILES): COc1ccc(C/C(=N\O)C(=O)NCCS)cc1Br
InChIKey: HCBRWGHMXCSAFU-XNTDXEJSSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 347.23, ALogP 1.88, HBA 5, HBD 3, PSA 70.92, QED 0.32
Compound (SMILES): CO/N=C(\Cc1ccc(O)c(Br)c1)C(=O)NCCSC
InChIKey: OTNRKMPLSYGKDL-LFIBNONCSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 361.26, ALogP 2.18, HBA 5, HBD 2, PSA 70.92, QED 0.44
Compound (SMILES): CO/N=C(\Cc1ccc(OC)c(Br)c1)C(=O)NCCSC
InChIKey: UQTHRYWGELYRQE-SFQUDFHCSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 375.29, ALogP 2.48, HBA 5, HBD 1, PSA 59.92, QED 0.43
Compound (SMILES): CO/N=C(\Cc1ccc(O)c(Br)c1)C(=O)NCCSSCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/OC
InChIKey: OHPNDMZPFBTMSQ-CZYCKNNWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 692.45, ALogP 4.03, HBA 10, HBD 4, PSA 141.84, QED 0.1
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1C[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C1
InChIKey: AAZRFZCSGGDMEH-KNVOCYPGSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to wild type HIV1 reverse transcriptase by pre-steady state kinetics study
Measurement: Kd = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 459.19, ALogP 0.7, HBA 11, HBD 5, PSA 229.44, QED 0.34
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1C[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1F
InChIKey: BBXVKHPIWVASGW-FSDSQADBSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to wild type HIV1 reverse transcriptase by pre-steady state kinetics study
Measurement: Kd = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 477.18, ALogP 0.65, HBA 11, HBD 5, PSA 229.44, QED 0.33
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1C[C@@H](OCP(=O)(O)OP(=O)(O)OP(=O)(O)O)C1
InChIKey: SEMJGGXZKVZFDU-KNVOCYPGSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to wild type HIV1 reverse transcriptase by pre-steady state kinetics study
Measurement: Kd = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 459.19, ALogP 0.5, HBA 11, HBD 5, PSA 229.44, QED 0.34
Compound (SMILES): NC1=Nc2ncnc3c2c(cn3[C@H]2C[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C2)C=C1
InChIKey: QESHCCKHAWGJLQ-WAAGHKOSSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to wild type HIV1 reverse transcriptase by pre-steady state kinetics study
Measurement: Kd = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 509.25, ALogP 1.74, HBA 11, HBD 5, PSA 228.91, QED 0.32
Compound (SMILES): OC(CCN1CC=C(Cc2ccccc2)CC1)c1cc2ccccc2s1
InChIKey: NBIWTPBSAFCSRX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor
Measurement: IC50 = 9650 nM (pChEMBL 5.010000228881836)
Descriptors: MW 363.53, ALogP 5.2, HBA 3, HBD 1, PSA 23.47, QED 0.61
Compound (SMILES): COc1ccc(C(O)CCN2CC=C(Cc3ccccc3)CC2)cc1
InChIKey: PQGQRUUEBWORMY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin uptake at human SERT expressed in CHO cells after 10 min by scintillation counting
Measurement: IC50 = 768 nM (pChEMBL 6.119999885559082)
Descriptors: MW 337.46, ALogP 3.99, HBA 3, HBD 1, PSA 32.7, QED 0.78
Compound (SMILES): OC(CCN1CC=C(Cc2ccccc2)CC1)c1csc2ccccc12
InChIKey: QXCOEFGWAUGVTR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human DAT expressed in CHO cells after 10 mins by scintillation counting
Measurement: IC50 = 566 nM (pChEMBL 6.25)
Descriptors: MW 363.53, ALogP 5.2, HBA 3, HBD 1, PSA 23.47, QED 0.61
Compound (SMILES): COc1ccc2cc(C(O)CCN3CC=C(Cc4ccccc4)CC3)ccc2c1Cl
InChIKey: JYIMWQCCVNSNJW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human DAT expressed in CHO cells after 10 mins by scintillation counting
Measurement: IC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 421.97, ALogP 5.8, HBA 3, HBD 1, PSA 32.7, QED 0.49
Compound (SMILES): COc1ccc2cc(C(O)CCN3CCC(O)(Cc4ccccc4)CC3)ccc2c1Cl
InChIKey: ATXUZVSWVVGJPF-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]noradrenaline uptake at human NET expressed in CHO cells after 10 mins by scintillation counting
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 439.98, ALogP 4.99, HBA 4, HBD 2, PSA 52.93, QED 0.54
Compound (SMILES): OC(CCN1CCC(O)(Cc2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: JZHYJRPFUZJBQH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human DAT expressed in CHO cells after 10 mins by scintillation counting
Measurement: IC50 = 564 nM (pChEMBL 6.25)
Descriptors: MW 394.34, ALogP 4.49, HBA 3, HBD 2, PSA 43.7, QED 0.76
Compound (SMILES): OC(CCN1CC=C(Cc2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: NQXSFBZVBLPNCG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human DAT expressed in CHO cells after 10 mins by scintillation counting
Measurement: IC50 = 689 nM (pChEMBL 6.159999847412109)
Descriptors: MW 376.33, ALogP 5.29, HBA 2, HBD 1, PSA 23.47, QED 0.69
Compound (SMILES): COc1ccc2cc([C@H](O)[C@H](C)N3CCC(O)(Cc4ccccc4)CC3)ccc2c1Cl
InChIKey: BONBIWJAPUUALK-AVRWGWEMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin uptake at human SERT expressed in CHO cells after 10 min by scintillation counting
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 439.98, ALogP 4.99, HBA 4, HBD 2, PSA 52.93, QED 0.57
Compound (SMILES): C[C@@H]([C@@H](O)c1ccc(Cl)c(Cl)c1)N1CC=C(Cc2ccccc2)CC1
InChIKey: BLVOPMLJPLEJNF-YCRPNKLZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]noradrenaline uptake at human NET expressed in CHO cells after 10 mins by scintillation counting
Measurement: IC50 = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 376.33, ALogP 5.29, HBA 2, HBD 1, PSA 23.47, QED 0.72
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C\C(=O)Nc2ccccc2)cc1
InChIKey: PYOTXVJVEPUUQB-MSUUIHNZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa cell lysate using KI-104 as substrate after 40 mins by fluorescence analysis
Measurement: IC50 = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 379.46, ALogP 5.5, HBA 3, HBD 1, PSA 46.92, QED 0.47
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C\C(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: YHIMFDYBXCAUHH-WJDWOHSUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa cell lysate using KI-104 as substrate after 40 mins by fluorescence analysis
Measurement: IC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 413.91, ALogP 6.15, HBA 3, HBD 1, PSA 46.92, QED 0.4
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C\C(=O)Nc2ccc(Br)cc2)cc1
InChIKey: ODNZVHKLFZQYDP-WJDWOHSUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa cell lysate using KI-104 as substrate after 40 mins by fluorescence analysis
Measurement: IC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 458.36, ALogP 6.26, HBA 3, HBD 1, PSA 46.92, QED 0.36
Compound (SMILES): COc1ccc(NC(=O)/C=C\c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)cc1
InChIKey: NIJMJFICBBEJPP-ATVHPVEESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa cell lysate using KI-104 as substrate after 40 mins by fluorescence analysis
Measurement: IC50 = 4050 nM (pChEMBL 5.389999866485596)
Descriptors: MW 409.49, ALogP 5.51, HBA 4, HBD 1, PSA 56.15, QED 0.43
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=C\C(=O)Nc2ccccc2)cc1
InChIKey: RXVPAYBMKVXTLL-VKAVYKQESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa cell lysate using KI-104 as substrate after 40 mins by fluorescence analysis
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 395.46, ALogP 5.2, HBA 4, HBD 1, PSA 56.15, QED 0.46
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=C\C(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: JACOBDRWVNCFMH-SXGWCWSVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa cell lysate using KI-104 as substrate after 40 mins by fluorescence analysis
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 429.91, ALogP 5.85, HBA 4, HBD 1, PSA 56.15, QED 0.39
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=C\C(=O)Nc2ccc(Br)cc2)cc1
InChIKey: UOTQNIQDTLXQPM-SXGWCWSVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa cell lysate using KI-104 as substrate after 40 mins by fluorescence analysis
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 474.36, ALogP 5.96, HBA 4, HBD 1, PSA 56.15, QED 0.35
Compound (SMILES): COc1ccc(NC(=O)/C=C\c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)cc1
InChIKey: QGIYEQYJTDMZOH-YVLHZVERSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa cell lysate using KI-104 as substrate after 40 mins by fluorescence analysis
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 425.49, ALogP 5.21, HBA 5, HBD 1, PSA 65.38, QED 0.41
Compound (SMILES): O=C(/C=C\c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1)Nc1ccccc1
InChIKey: JJFRFUYHILJQTG-SSZFMOIBSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa cell lysate using KI-104 as substrate after 40 mins by fluorescence analysis
Measurement: IC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 444.33, ALogP 5.95, HBA 3, HBD 1, PSA 46.92, QED 0.39
Compound (SMILES): O=C(/C=C\c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1)Nc1ccc(Cl)cc1
InChIKey: ZIGQPBOOUNPPEC-NVNXTCNLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa cell lysate using KI-104 as substrate after 40 mins by fluorescence analysis
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 478.78, ALogP 6.61, HBA 3, HBD 1, PSA 46.92, QED 0.33
Compound (SMILES): O=C(/C=C\c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1)Nc1ccc(Br)cc1
InChIKey: AYXWYTGYSBYOAW-NVNXTCNLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa cell lysate using KI-104 as substrate after 40 mins by fluorescence analysis
Measurement: IC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 523.23, ALogP 6.72, HBA 3, HBD 1, PSA 46.92, QED 0.3
Compound (SMILES): COc1ccc(NC(=O)/C=C\c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)cc1
InChIKey: OULSIHHTRUOOAW-SXGWCWSVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa cell lysate using KI-104 as substrate after 40 mins by fluorescence analysis
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 474.36, ALogP 5.96, HBA 4, HBD 1, PSA 56.15, QED 0.35
Compound (SMILES): O=C(/C=C\c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1)Nc1ccccc1
InChIKey: CDZMZPXWDKACEV-SSZFMOIBSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa cell lysate using KI-104 as substrate after 40 mins by fluorescence analysis
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 410.43, ALogP 5.1, HBA 5, HBD 1, PSA 90.06, QED 0.27
Compound (SMILES): O=C(/C=C\c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1)Nc1ccc(Cl)cc1
InChIKey: JPFUOUAOKMGVHE-NVNXTCNLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa cell lysate using KI-104 as substrate after 40 mins by fluorescence analysis
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 444.88, ALogP 5.75, HBA 5, HBD 1, PSA 90.06, QED 0.23
Compound (SMILES): O=C(/C=C\c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1)Nc1ccc(Br)cc1
InChIKey: CIYSDEMOSWTVMK-NVNXTCNLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa cell lysate using KI-104 as substrate after 40 mins by fluorescence analysis
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 489.33, ALogP 5.86, HBA 5, HBD 1, PSA 90.06, QED 0.21
Compound (SMILES): COc1ccc(NC(=O)/C=C\c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: LVQGYOAKAHMPNK-SXGWCWSVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa cell lysate using KI-104 as substrate after 40 mins by fluorescence analysis
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 440.46, ALogP 5.11, HBA 6, HBD 1, PSA 99.29, QED 0.24
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1[nH]c(=O)[nH]c(=O)c1F)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIKey: ZVURVQZZPGLAFI-LUVDPRQJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using 7-methoxycoumarin-4-yl)acetyl-Ser-Glu-Val-Asn-Leu*Asp-Ala- Glu-Phe-Arg-Lys(2,4-dinitrophenyl)-Arg-Arg-NH2 as substrate by FRET assay
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 733.76, ALogP -2.9, HBA 10, HBD 10, PSA 317.63, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1[nH]c(=O)[nH]c(=O)c1F)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CC(N)=O)C(=O)O
InChIKey: ZVURVQZZPGLAFI-PYRYHMDCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using 7-methoxycoumarin-4-yl)acetyl-Ser-Glu-Val-Asn-Leu*Asp-Ala- Glu-Phe-Arg-Lys(2,4-dinitrophenyl)-Arg-Arg-NH2 as substrate by FRET assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 733.76, ALogP -2.9, HBA 10, HBD 10, PSA 317.63, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1[nH]c(=O)[nH]c(=O)c1F)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C)C(=O)O
InChIKey: XSIKFDATKJWESS-GCPWLZLNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using 7-methoxycoumarin-4-yl)acetyl-Ser-Glu-Val-Asn-Leu*Asp-Ala- Glu-Phe-Arg-Lys(2,4-dinitrophenyl)-Arg-Arg-NH2 as substrate by FRET assay
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 690.73, ALogP -1.75, HBA 9, HBD 9, PSA 274.54, QED 0.09
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1[nH]c(=O)[nH]c(=O)c1F)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(=O)O)C(C)C
InChIKey: QSORSKBRCACUJO-CQHWMIAWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using 7-methoxycoumarin-4-yl)acetyl-Ser-Glu-Val-Asn-Leu*Asp-Ala- Glu-Phe-Arg-Lys(2,4-dinitrophenyl)-Arg-Arg-NH2 as substrate by FRET assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 718.78, ALogP -1.12, HBA 9, HBD 9, PSA 274.54, QED 0.09
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](N)CNC(=O)c1[nH]c(=O)[nH]c(=O)c1F)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CO)C(=O)O
InChIKey: XQXMIUCVLQAHMJ-WHGMEAMLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using 7-methoxycoumarin-4-yl)acetyl-Ser-Glu-Val-Asn-Leu*Asp-Ala- Glu-Phe-Arg-Lys(2,4-dinitrophenyl)-Arg-Arg-NH2 as substrate by FRET assay
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 746.79, ALogP -1.86, HBA 10, HBD 10, PSA 294.77, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](N)CNC(=O)c1[nH]c(=O)[nH]c(=O)c1F)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CC(N)=O)C(=O)O
InChIKey: GZSUFAAGVCBEJF-ULKMUXEJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using 7-methoxycoumarin-4-yl)acetyl-Ser-Glu-Val-Asn-Leu*Asp-Ala- Glu-Phe-Arg-Lys(2,4-dinitrophenyl)-Arg-Arg-NH2 as substrate by FRET assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 773.82, ALogP -1.97, HBA 10, HBD 10, PSA 317.63, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1[nH]c(=O)[nH]c(=O)c1F)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: XHYSUZKIPXYDBL-JPLJXNOCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using 7-methoxycoumarin-4-yl)acetyl-Ser-Glu-Val-Asn-Leu*Asp-Ala- Glu-Phe-Arg-Lys(2,4-dinitrophenyl)-Arg-Arg-NH2 as substrate by FRET assay
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 619.65, ALogP -1.26, HBA 8, HBD 8, PSA 245.44, QED 0.12
Compound (SMILES): CO/N=C(\Cc1ccc(OC)c(Br)c1)C(=O)NCCSSCCNC(=O)/C(Cc1ccc(OC)c(Br)c1)=N/OC
InChIKey: PZTWTGQZMZZEOJ-RWRHWQIFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 720.51, ALogP 4.63, HBA 10, HBD 2, PSA 119.84, QED 0.11
Compound (SMILES): CO/N=C(\Cc1ccc(O)c(Br)c1)C(=O)NCCS
InChIKey: KNVICGMBVBPNJG-XNTDXEJSSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 347.23, ALogP 1.75, HBA 5, HBD 3, PSA 70.92, QED 0.42
Compound (SMILES): CO/N=C(\Cc1ccc(OC)c(Br)c1)C(=O)NCCS
InChIKey: KAHAQDFHCDFNOX-LFIBNONCSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 361.26, ALogP 2.05, HBA 5, HBD 2, PSA 59.92, QED 0.44
Compound (SMILES): CSCCNC(=O)C(=O)Cc1ccc(O)c(Br)c1
InChIKey: CBSXKTFIGPNYND-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 332.22, ALogP 1.75, HBA 4, HBD 2, PSA 66.4, QED 0.62
Compound (SMILES): COc1ccc(CC(=O)C(=O)NCCSC)cc1Br
InChIKey: IXJBPASLVGGINT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 346.25, ALogP 2.05, HBA 4, HBD 1, PSA 55.4, QED 0.61
Compound (SMILES): O=C(Cc1ccc(O)c(Br)c1)C(=O)NCCSSCCNC(=O)C(=O)Cc1ccc(O)c(Br)c1
InChIKey: BVIWGDIUFBWXNR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 634.37, ALogP 3.16, HBA 8, HBD 4, PSA 132.8, QED 0.15
Compound (SMILES): COc1ccc(CC(=O)C(=O)NCCSSCCNC(=O)C(=O)Cc2ccc(OC)c(Br)c2)cc1Br
InChIKey: INQMRWJXKIZLLF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 662.42, ALogP 3.77, HBA 8, HBD 2, PSA 110.8, QED 0.17
Compound (SMILES): O=C(Cc1ccc(O)c(Br)c1)C(=O)NCCS
InChIKey: AKRRCAKQJHDFOU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 318.19, ALogP 1.31, HBA 4, HBD 3, PSA 66.4, QED 0.57
Compound (SMILES): COc1ccc(CC(=O)C(=O)NCCS)cc1Br
InChIKey: LYEDWEWSTDGROR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 332.22, ALogP 1.62, HBA 4, HBD 2, PSA 55.4, QED 0.61
Compound (SMILES): CSCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/N
InChIKey: NNUMTNFZUOHXCX-MHWRWJLKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 346.25, ALogP 1.49, HBA 5, HBD 3, PSA 87.71, QED 0.32
Compound (SMILES): COc1ccc(C/C(=N\N)C(=O)NCCSC)cc1Br
InChIKey: WBAQWHOEJSDUNI-GZTJUZNOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 360.28, ALogP 1.79, HBA 5, HBD 2, PSA 76.71, QED 0.34
Compound (SMILES): N/N=C(\Cc1ccc(O)c(Br)c1)C(=O)NCCSSCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/N
InChIKey: YSVHBZUCKZIXOW-YAGSLNJISA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 662.43, ALogP 2.65, HBA 10, HBD 6, PSA 175.42, QED 0.06
Compound (SMILES): COc1ccc(C/C(=N\N)C(=O)NCCSSCCNC(=O)/C(Cc2ccc(OC)c(Br)c2)=N/N)cc1Br
InChIKey: FKSNJACQQDIITN-GKTLAHRSSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 690.48, ALogP 3.26, HBA 10, HBD 4, PSA 153.42, QED 0.07
Compound (SMILES): N/N=C(\Cc1ccc(O)c(Br)c1)C(=O)NCCS
InChIKey: AAIYXSVMDBVZTF-OQLLNIDSSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 332.22, ALogP 1.06, HBA 5, HBD 4, PSA 87.71, QED 0.28
Compound (SMILES): COc1ccc(C/C(=N\N)C(=O)NCCS)cc1Br
InChIKey: JRRLYRIHLCRHDX-MHWRWJLKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 346.25, ALogP 1.36, HBA 5, HBD 3, PSA 76.71, QED 0.32
Compound (SMILES): C=C(Cc1ccc(O)c(Br)c1)C(=O)NCCSSCCNC(=O)C(=C)Cc1ccc(O)c(Br)c1
InChIKey: LEXQRXBHJSANAY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 630.42, ALogP 5.13, HBA 6, HBD 4, PSA 98.66, QED 0.14
Compound (SMILES): C=C(Cc1ccc(O)c(Br)c1)C(=O)NCCS
InChIKey: MIWVNZCHQYZYHR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 316.22, ALogP 2.3, HBA 3, HBD 3, PSA 49.33, QED 0.58
Compound (SMILES): O=C(CCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O)NO
InChIKey: OFVVEEGKXCCFDK-OQLLNIDSSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 360.16, ALogP 0.54, HBA 6, HBD 5, PSA 131.25, QED 0.22
Compound (SMILES): O=C(CCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O)NO
InChIKey: BGUDCWHWRPWMRI-MHWRWJLKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length C-terminal FLAG-tagged human HDAC6 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.19, ALogP 0.93, HBA 6, HBD 5, PSA 131.25, QED 0.16
Compound (SMILES): Cl.O=C(O)CCP(CCC(=O)O)CCC(=O)O
InChIKey: PBVAJRFEEOIAGW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 250.19, ALogP 0.89, HBA 3, HBD 3, PSA 111.9, QED 0.52
Compound (SMILES): O=C(NCCS)/C(Cc1ccccc1)=N/O
InChIKey: NAWJHEYTCAIPAM-JLHYYAGUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 238.31, ALogP 1.11, HBA 4, HBD 3, PSA 61.69, QED 0.31
Compound (SMILES): O=C(NCCS)/C(Cc1ccc(O)cc1)=N/O
InChIKey: MDTFVABOGIOJNL-JLHYYAGUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 254.31, ALogP 0.81, HBA 5, HBD 4, PSA 81.92, QED 0.27
Compound (SMILES): O=C(NCCS)/C(Cc1ccc(F)cc1)=N/O
InChIKey: PNAXKQULYKYSHF-GXDHUFHOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 256.3, ALogP 1.24, HBA 4, HBD 3, PSA 61.69, QED 0.32
Compound (SMILES): CSc1ccc(C/C(=N\O)C(=O)NCCS)cc1
InChIKey: MNDILBCXGQBZIU-SDNWHVSQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 284.41, ALogP 1.83, HBA 5, HBD 3, PSA 61.69, QED 0.25
Compound (SMILES): COc1ccc(C/C(=N\O)C(=O)NCCS)cc1I
InChIKey: UGWIIYINTVVFGS-XNTDXEJSSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 394.23, ALogP 1.72, HBA 5, HBD 3, PSA 70.92, QED 0.23
Compound (SMILES): O=C(NCCS)/C(Cc1ccc(F)c(Br)c1)=N/O
InChIKey: VFTXFIQHRQEGIB-XNTDXEJSSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 335.2, ALogP 2.01, HBA 4, HBD 3, PSA 61.69, QED 0.33
Compound (SMILES): CSc1ccc(C/C(=N\O)C(=O)NCCS)cc1Br
InChIKey: RZPJUWCDCDTEMF-XNTDXEJSSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 363.3, ALogP 2.59, HBA 5, HBD 3, PSA 61.69, QED 0.24
Compound (SMILES): COc1cc(C/C(=N\O)C(=O)NCCS)cc(I)c1OC
InChIKey: QBEUTNOGJIPQFR-MHWRWJLKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 424.26, ALogP 1.73, HBA 6, HBD 3, PSA 80.15, QED 0.2
Compound (SMILES): COc1cc(C/C(=N\O)C(=O)NCCS)cc(Br)c1OC
InChIKey: PAPCJCGIRQZAGN-MHWRWJLKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 377.26, ALogP 1.89, HBA 6, HBD 3, PSA 80.15, QED 0.29
Compound (SMILES): COc1ccc(C/C(=N\O)C(=O)NCCS)cc1OC
InChIKey: RMUZEQHUFXOWEH-XNTDXEJSSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 298.36, ALogP 1.12, HBA 6, HBD 3, PSA 80.15, QED 0.3
Compound (SMILES): O=C(NCCS)/C(Cc1cccc([N+](=O)[O-])c1)=N/O
InChIKey: YAVPNUGYHWOYGI-JLHYYAGUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 283.31, ALogP 1.01, HBA 6, HBD 3, PSA 104.83, QED 0.24
Compound (SMILES): O=C(NCCS)/C(Cc1cc(Br)cc([N+](=O)[O-])c1)=N/O
InChIKey: JRIHQTWEWLQFRY-GXDHUFHOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 362.2, ALogP 1.78, HBA 6, HBD 3, PSA 104.83, QED 0.24
Compound (SMILES): O=C(NCCS)/C(Cc1cc(Br)c(O)c(Br)c1)=N/O
InChIKey: AHMDLJINAVKCDM-OQLLNIDSSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 412.1, ALogP 2.34, HBA 5, HBD 4, PSA 81.92, QED 0.26
Compound (SMILES): COc1cc(C/C(=N\O)C(=O)NCCS)ccc1SC
InChIKey: RIWCSEUOIPXWOB-XNTDXEJSSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 314.43, ALogP 1.84, HBA 6, HBD 3, PSA 70.92, QED 0.24
Compound (SMILES): CN(C)c1ccc(C/C(=N\O)C(=O)NCCS)cc1
InChIKey: RCQDHDRLCNSWAD-NTCAYCPXSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 281.38, ALogP 1.17, HBA 5, HBD 3, PSA 64.93, QED 0.32
Compound (SMILES): CN(C)c1ccc(C/C(=N\O)C(=O)NCCS)cc1Br
InChIKey: PBCYKCOIPVXISI-LFIBNONCSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 360.28, ALogP 1.93, HBA 5, HBD 3, PSA 64.93, QED 0.31
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccccc2O)S1
InChIKey: IZVVCHFDGJEVTB-YVMONPNESA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) using GS-2 peptide substrate incubated for 30 mins by kinase-Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 221.24, ALogP 1.72, HBA 4, HBD 2, PSA 66.4, QED 0.71
Compound (SMILES): O=C(N[C@H]1CC[C@H]2CN(Cc3cccc(C(F)(F)F)c3)C[C@H]21)C(C1CCCCC1)C1CCCCC1
InChIKey: FJAOHSBTUVUJTC-DMDYGQEQSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Inhibition of rat Cav2.2 expressed in HEK293 cells under inactivating depolarizing conditions at holding potential of -115mV and stepped to 0 mV once every 15 seconds by whole cell patch clamp assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 490.65, ALogP 6.81, HBA 2, HBD 1, PSA 32.34, QED 0.48
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccccc2)cc1
InChIKey: XBROHMNXVHEVJW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 307.33, ALogP 1.91, HBA 4, HBD 3, PSA 110.52, QED 0.8
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(F)cc2)cc1
InChIKey: TUFKJBLZVGPEAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic CA1 preincubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 325.32, ALogP 2.05, HBA 4, HBD 3, PSA 110.52, QED 0.8