lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ncnc2c1c(-c1ncc[nH]1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: PKJCGKCSNXUVJJ-AKAIJSEGSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK expressed in Escherichia coli BL21(DE3) cells using [3H]adenosine by liquid scintillation counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 332.32, ALogP -0.98, HBA 9, HBD 5, PSA 155.33, QED 0.41
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@@H](c2ccccc2)C1.O=C(O)/C=C\C(=O)O
InChIKey: FGHVSEXHEAUJBT-HFNHQGOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor expressed in CHO-K1 cells assessed as inhibition of dopamine-induced calcium flux incubated for 60 mins at 37 degC followed by 15 mins incubation at room temperature and subsequent dopamine addition by calcium 4 dye based FLIPR assay
Measurement: IC50 = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 287.79, ALogP 3.67, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CN=[S+](C)([O-])c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1
InChIKey: YIUDBBNIBASXOU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human platelets COX1 assessed as PGE2 production using arachidonic acid as substrate preincubated for 15 mins measured after 15 mins by EIA
Measurement: IC50 = 42.4 nM (pChEMBL 7.369999885559082)
Descriptors: MW 327.41, ALogP 3.24, HBA 4, HBD 0, PSA 61.72, QED 0.64
Compound (SMILES): CC(=O)NCCC[C@H](NC(=O)[C@H](CCCCNC(N)=S)NC(=O)[C@H](CCCNC(C)=O)NC(C)=O)C(N)=O
InChIKey: AFEYCURNWWBNQK-FHWLQOOXSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (102-399) using H2N-KRLPKTRSG-AcK-VMRRLLRKII-COOH as substrate assessed as enzymatic deacetylation product formation after 5 mins by HPLC analysis
Measurement: IC50 = 57200 nM (pChEMBL 4.239999771118164)
Descriptors: MW 558.71, ALogP -2.22, HBA 7, HBD 8, PSA 226.64, QED 0.06
Compound (SMILES): CC(=O)NCCC[C@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CCCNC(C)=O)NC(C)=O)C(N)=O
InChIKey: NLKWCCCQTZUFSF-ACRUOGEOSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of GST-tagged SIRT3 (unknown origin) by HPLC assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 557.72, ALogP -1.11, HBA 7, HBD 7, PSA 200.62, QED 0.08
Compound (SMILES): CCCCCC(=O)CC(=O)N[C@H]1CCSC1=O
InChIKey: JNXSGGJSWVMKAD-JTQLQIEISA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at Vibrio fischeri ESI 114 (delta-LuxI) LuxR assessed as inhibition of OdDHL-induced quorum sensing activation after 8 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 257.35, ALogP 1.67, HBA 4, HBD 1, PSA 63.24, QED 0.56
Compound (SMILES): CCCCCCC(=O)N[C@H]1CCSC1=O
InChIKey: ADCZXVKUSUVVSA-VIFPVBQESA-N
Target: Transcriptional activator protein TraR (SINGLE PROTEIN), Agrobacterium tumefaciens
UniProt: P33905
Assay: Antagonist activity at Agrobacterium tumefaciens WCF (pCF372) TraR assessed as inhibition of OdDHL-induced quorum sensing activation after 8 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 229.34, ALogP 2.11, HBA 3, HBD 1, PSA 46.17, QED 0.71
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)N(C)OC)NC1=O
InChIKey: AMZPRFFYULYJOF-PFCVTPPASA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human vasopressin V1b receptor expressed in Flp-In-293 cells by luciferase reporter gene assay
Measurement: EC50 = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 1036.25
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)NO)NC1=O
InChIKey: YFMNEBHLLIAEJL-OVCMMVBBSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human vasopressin V1b receptor expressed in Flp-In-293 cells by luciferase reporter gene assay
Measurement: EC50 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 1008.19
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: DFJXMBVISWEOGV-VIZGXHJBSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at recombinant human vasopressin V1a receptor expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 1.445 nM (pChEMBL 8.84000015258789)
Descriptors: MW 978.17, ALogP -5.01, HBA 15, HBD 12, PSA 405.32, QED 0.07
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)NC)NC1=O
InChIKey: IQRPBGJAXRIIOJ-OVCMMVBBSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human vasopressin V1b receptor expressed in Flp-In-293 cells by luciferase reporter gene assay
Measurement: EC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 992.2, ALogP -4.75, HBA 15, HBD 12, PSA 391.33, QED 0.07
Compound (SMILES): CCNC(=O)C[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: WAWMDLAGJPZNAS-GHDRINTISA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human vasopressin V1b receptor expressed in Flp-In-293 cells by luciferase reporter gene assay
Measurement: EC50 = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 1006.22
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)N(C)C)NC1=O
InChIKey: JVIVORDVXGTUAT-GHDRINTISA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at recombinant human vasopressin V1a receptor expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 1006.22
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)NO)NC1=O
InChIKey: YFNWLTLBGUFXRP-VIZGXHJBSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human vasopressin V1b receptor expressed in Flp-In-293 cells by luciferase reporter gene assay
Measurement: EC50 = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 994.17, ALogP -4.99, HBA 16, HBD 13, PSA 411.56, QED 0.04
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)NCCO)NC1=O
InChIKey: SXCJYTVHEWISEK-GHDRINTISA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human vasopressin V1b receptor expressed in Flp-In-293 cells by luciferase reporter gene assay
Measurement: EC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 1022.22
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)NCCCO)NC1=O
InChIKey: BYKYVVSYLHQIBL-PFCVTPPASA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at recombinant human vasopressin V1a receptor expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 2.089 nM (pChEMBL 8.680000305175781)
Descriptors: MW 1036.25
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)NC(CO)CO)NC1=O
InChIKey: CYMAISVBMAEFMP-CKNUHMDMSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human vasopressin V1b receptor expressed in Flp-In-293 cells by luciferase reporter gene assay
Measurement: EC50 = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 1052.25
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)NCC(C)O)NC1=O
InChIKey: MPKZNFGWZQTCCL-FLOQDSOGSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human vasopressin V1b receptor expressed in Flp-In-293 cells by luciferase reporter gene assay
Measurement: EC50 = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 1036.25
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)NCCOCCO)NC1=O
InChIKey: ZSJMMGZUABBAPA-HOHGFJJGSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human vasopressin V1b receptor expressed in Flp-In-293 cells by luciferase reporter gene assay
Measurement: EC50 = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 1066.27
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCC(N)=O)NC1=O
InChIKey: UFXWPXXCMCHPHB-GHDRINTISA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at recombinant human vasopressin V1a receptor expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 0.8913 nM (pChEMBL 9.050000190734863)
Descriptors: MW 1006.22
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: JTTALVVKNSXMTK-LWHYKBHJSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human vasopressin V1b receptor expressed in Flp-In-293 cells by luciferase reporter gene assay
Measurement: EC50 = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 964.14, ALogP -5.4, HBA 15, HBD 12, PSA 405.32, QED 0.07
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: JBEIGYDQPPRIPD-HOHGFJJGSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at recombinant human vasopressin V1a receptor expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 0.3802 nM (pChEMBL 9.420000076293945)
Descriptors: MW 1034.28
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: OXEVXAYISNGROP-GHDRINTISA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at recombinant human vasopressin V1a receptor expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 0.263 nM (pChEMBL 9.579999923706055)
Descriptors: MW 1006.22
Compound (SMILES): CCCNCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: QUIUVPCFQUOGIL-HOHGFJJGSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at recombinant human vasopressin V1a receptor expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 0.2089 nM (pChEMBL 9.680000305175781)
Descriptors: MW 1034.28
Compound (SMILES): CCNCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: MXQWACZUXKWGJY-PFCVTPPASA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at recombinant human vasopressin V1a receptor expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 0.5754 nM (pChEMBL 9.239999771118164)
Descriptors: MW 1020.25
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNCCC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: WDTRQOKWGIZYIH-LMFHWLLXSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human vasopressin V1b receptor expressed in Flp-In-293 cells by luciferase reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1062.33
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCC(N)=O)NC1=O
InChIKey: JCVQBJTWWDYUFQ-MRUTUVJXSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at recombinant human vasopressin V1a receptor expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 2.399 nM (pChEMBL 8.619999885559082)
Descriptors: MW 1048.3
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCNC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCC(N)=O)NC1=O
InChIKey: FLUDUPBOFDHVIQ-HOHGFJJGSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human vasopressin V1b receptor expressed in Flp-In-293 cells by luciferase reporter gene assay
Measurement: EC50 = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 1034.28
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: DTMFDVDEGLWDDP-LWHYKBHJSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at recombinant human vasopressin V1a receptor expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 2.884 nM (pChEMBL 8.539999961853027)
Descriptors: MW 964.14, ALogP -5.4, HBA 15, HBD 12, PSA 405.32, QED 0.07
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)NC)NC1=O
InChIKey: MLQGJWKVPTWZAE-VIZGXHJBSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human vasopressin V1b receptor expressed in Flp-In-293 cells by luciferase reporter gene assay
Measurement: EC50 = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 978.17, ALogP -5.14, HBA 15, HBD 12, PSA 391.33, QED 0.07
Compound (SMILES): CCNC(=O)C[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: LOKYLSSNHVNXMT-OVCMMVBBSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at recombinant human vasopressin V1a receptor expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 2.692 nM (pChEMBL 8.569999694824219)
Descriptors: MW 992.2, ALogP -4.75, HBA 15, HBD 12, PSA 391.33, QED 0.07
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: VENAYOBYKBHEQI-PFCVTPPASA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human vasopressin V1b receptor expressed in Flp-In-293 cells by luciferase reporter gene assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 1020.25
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: XSBKPDFLYYAOGS-OVCMMVBBSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human vasopressin V1b receptor expressed in Flp-In-293 cells by luciferase reporter gene assay
Measurement: EC50 = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 992.2, ALogP -4.75, HBA 15, HBD 12, PSA 391.33, QED 0.05
Compound (SMILES): CCNCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: RLABTNAJSYFEFL-GHDRINTISA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at recombinant human vasopressin V1a receptor expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 1006.22
Compound (SMILES): CCCNCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: POXRMCHOCLKQPT-PFCVTPPASA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human vasopressin V1b receptor expressed in Flp-In-293 cells by luciferase reporter gene assay
Measurement: EC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 1020.25
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccco2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: KGNKNMVBIGDPEV-GHDRINTISA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at recombinant human vasopressin V1a receptor expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 1024.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccco2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: HYLBIYFIXBKQIV-DSMBUKBGSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human vasopressin V1b receptor expressed in Flp-In-293 cells by luciferase reporter gene assay
Measurement: EC50 = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 968.13, ALogP -5.42, HBA 16, HBD 12, PSA 418.46, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccco2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: ZTDRVFSXOOZPCO-OVCMMVBBSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human vasopressin V1b receptor expressed in Flp-In-293 cells by luciferase reporter gene assay
Measurement: EC50 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 1010.21
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccco2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: GYGFTCDERGFHKB-URPKOMAESA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human vasopressin V1b receptor expressed in Flp-In-293 cells by luciferase reporter gene assay
Measurement: EC50 = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 954.1, ALogP -5.81, HBA 16, HBD 12, PSA 418.46, QED 0.07
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cccs2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: PCZKLOSRDXWXQM-DSMBUKBGSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human vasopressin V1b receptor expressed in Flp-In-293 cells by luciferase reporter gene assay
Measurement: EC50 = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 984.2, ALogP -4.95, HBA 16, HBD 12, PSA 405.32, QED 0.07
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cccs2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: XYNXIAMYWXOFMX-GHDRINTISA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at recombinant human vasopressin V1a receptor expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 0.6918 nM (pChEMBL 9.15999984741211)
Descriptors: MW 1040.31
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cccs2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: KDVSRMMYPQWJTI-URPKOMAESA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human vasopressin V1b receptor expressed in Flp-In-293 cells by luciferase reporter gene assay
Measurement: EC50 = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 970.17, ALogP -5.34, HBA 16, HBD 12, PSA 405.32, QED 0.07
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cccs2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: IOHDHCMWELOJGO-OVCMMVBBSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human vasopressin V1b receptor expressed in Flp-In-293 cells by luciferase reporter gene assay
Measurement: EC50 = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 1026.28
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccsc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: TZAABGJOPJLXDL-DSMBUKBGSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human vasopressin V1b receptor expressed in Flp-In-293 cells by luciferase reporter gene assay
Measurement: EC50 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 984.2, ALogP -4.95, HBA 16, HBD 12, PSA 405.32, QED 0.07
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccsc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: ZAPUJLDBOHTRER-URPKOMAESA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human vasopressin V1b receptor expressed in Flp-In-293 cells by luciferase reporter gene assay
Measurement: EC50 = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 970.17, ALogP -5.34, HBA 16, HBD 12, PSA 405.32, QED 0.07
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)C2(CCC2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: SVTIWZYXMBNYGF-YKRQYRESSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human vasopressin V1b receptor expressed in Flp-In-293 cells by luciferase reporter gene assay
Measurement: EC50 = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 928.11, ALogP -5.7, HBA 15, HBD 12, PSA 405.32, QED 0.07
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)C2(CCC2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: DPRWQFYKMXBCRX-DJCJEFMLSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human vasopressin V1b receptor expressed in Flp-In-293 cells by luciferase reporter gene assay
Measurement: EC50 = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 914.08, ALogP -6.09, HBA 15, HBD 12, PSA 405.32, QED 0.07
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2CCCC2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: OOKVMYBPXRUBNP-LWHYKBHJSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human vasopressin V1b receptor expressed in Flp-In-293 cells by luciferase reporter gene assay
Measurement: EC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 970.19, ALogP -4.67, HBA 15, HBD 12, PSA 405.32, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2CCCC2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: CKMDIWZLFAHZIL-DSMBUKBGSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human vasopressin V1b receptor expressed in Flp-In-293 cells by luciferase reporter gene assay
Measurement: EC50 = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 956.16, ALogP -5.06, HBA 15, HBD 12, PSA 405.32, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: NFQFRZAPYXSCKL-PFCVTPPASA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at recombinant human vasopressin V1a receptor expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 1026.3
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: UAMONDWMVGRRHZ-VIZGXHJBSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human vasopressin V1b receptor expressed in Flp-In-293 cells by luciferase reporter gene assay
Measurement: EC50 = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 984.22, ALogP -4.28, HBA 15, HBD 12, PSA 405.32, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: ZTONVUGRIFCCJW-LWHYKBHJSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human vasopressin V1b receptor expressed in Flp-In-293 cells by luciferase reporter gene assay
Measurement: EC50 = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 970.19, ALogP -4.67, HBA 15, HBD 12, PSA 405.32, QED 0.06
Compound (SMILES): COc1ccc(Br)cc1CN1CCC(=O)C(C(c2ccc(F)cc2)c2ccc(F)cc2)C1
InChIKey: HLBVBGPVIQZGOD-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from human tachykinin NK1 receptor expressed in IM9 cells after 30 mins by scintillation counting
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 500.38, ALogP 5.96, HBA 3, HBD 0, PSA 29.54, QED 0.42
Compound (SMILES): NS(=O)(=O)c1cnccc1-[n+]1ccccc1.[Cl-]
InChIKey: XCKRZQCCSZLBRX-UHFFFAOYSA-M
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned carbonic anhydrase 12 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 236.28, ALogP 0.01, HBA 3, HBD 1, PSA 76.93, QED 0.75
Compound (SMILES): Cc1cccc[n+]1-c1ccncc1S(N)(=O)=O.[Cl-]
InChIKey: RKPWMFYLHXTOOQ-UHFFFAOYSA-M
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned carbonic anhydrase 12 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 250.3, ALogP 0.31, HBA 3, HBD 1, PSA 76.93, QED 0.78
Compound (SMILES): Cc1cc[n+](-c2ccncc2S(N)(=O)=O)cc1.[Cl-]
InChIKey: LLNVCJYNVGOBTC-UHFFFAOYSA-M
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned carbonic anhydrase 12 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 250.3, ALogP 0.31, HBA 3, HBD 1, PSA 76.93, QED 0.78
Compound (SMILES): CN(C)c1cc[n+](-c2ccncc2S(N)(=O)=O)cc1.[Cl-]
InChIKey: RVDWRSQYBNWHHF-UHFFFAOYSA-M
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned carbonic anhydrase 12 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 279.35, ALogP 0.07, HBA 4, HBD 1, PSA 80.17, QED 0.81
Compound (SMILES): NS(=O)(=O)c1cnccc1-n1ccc(=O)cc1
InChIKey: LSGFTSBIQPBMDX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned carbonic anhydrase 12 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 251.27, ALogP -0.12, HBA 5, HBD 1, PSA 95.05, QED 0.8
Compound (SMILES): COC1=CC=CC2N1c1ccncc1S(=O)(=O)N2c1ccncc1S(N)(=O)=O
InChIKey: HLHQOBKYMAPHIA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned carbonic anhydrase 9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 421.46, ALogP 0.52, HBA 8, HBD 1, PSA 135.79, QED 0.76
Compound (SMILES): NS(=O)(=O)c1cnccc1-n1ccccc1=O
InChIKey: KBGGGWZTYAKVMY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned carbonic anhydrase 9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 251.27, ALogP -0.12, HBA 5, HBD 1, PSA 95.05, QED 0.8
Compound (SMILES): COC1=C(S(N)(=O)=O)C2NS(=O)(=O)c3cnccc3N2C=C1
InChIKey: ZTDXINULRDONTE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned carbonic anhydrase 9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 344.37, ALogP -0.82, HBA 7, HBD 2, PSA 131.69, QED 0.72
Compound (SMILES): NS(=O)(=O)c1cnccc1Oc1ccncc1S(N)(=O)=O
InChIKey: RMVQUKCNSIGGPN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned carbonic anhydrase 9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 330.35, ALogP -0.44, HBA 7, HBD 2, PSA 155.33, QED 0.77
Compound (SMILES): C/C=C(\C)C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)/C=C(C)/C=C/CC(C)/C=C/c1oc(OC)c(C)c(=O)c1C
InChIKey: HUWRGLWOOQKCCY-UNNKBTQVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR-induced HIF1alpha activation in human HeLa cells preincubated for 1 hr prior to EGF stimulation by luciferase reporter gene assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 562.7, ALogP 3.59, HBA 9, HBD 4, PSA 138.82, QED 0.22
Compound (SMILES): C/C=C(\C)[C@H](O)[C@H](C)/C=C(C)/C=C/CC(C)/C=C/c1oc(OC)c(C)c(=O)c1C
InChIKey: PIYNCLUPGLBENL-FJPKWDFVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR-induced HIF1alpha activation in human HeLa cells preincubated for 1 hr prior to EGF stimulation by luciferase reporter gene assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 400.56, ALogP 5.77, HBA 4, HBD 1, PSA 59.67, QED 0.42
Compound (SMILES): COc1ccccc1CN(C(C)=O)c1cnc(F)cc1Oc1ccccc1
InChIKey: AWEYHVLPBGXFIH-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial fraction
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 366.39, ALogP 4.57, HBA 4, HBD 0, PSA 51.66, QED 0.6
Compound (SMILES): CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@H](OS(=O)(=O)[O-])[C@H](C)CCC/C(C)=C\Cc1cc(O)ccc1O.[Na+]
InChIKey: MWESFEYZPAHLCJ-YKCGTWPASA-M
Target: Isocitrate lyase (SINGLE PROTEIN), Candida albicans
UniProt: Q9P8Q7
Assay: Inhibition of Candida albicans isocitrate lyase
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 548.79, ALogP 7.77, HBA 5, HBD 3, PSA 104.06, QED 0.15
Compound (SMILES): CC1(C)CCC[C@]2(C)[C@H]3CC/C(=C\OS(=O)(=O)[O-])[C@H](CCc4ccoc4)[C@@]3(C)CC[C@@H]12.[Na+]
InChIKey: LCLILMARVYROOR-VNINRLMRSA-M
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at FXR (unknown origin) expressed in human HepG2 cells co-expressing RXR assessed as inhibition of CDCA-induced transactivation after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 450.64, ALogP 6.57, HBA 4, HBD 1, PSA 76.74, QED 0.41
Compound (SMILES): Cc1cc2c(N)nc(N)nc2cc1-c1ccccc1C(C)C
InChIKey: XDUKCBYHRBOIIW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spectrophotometry
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 292.39, ALogP 3.89, HBA 4, HBD 2, PSA 77.82, QED 0.75
Compound (SMILES): Nc1nc(N)c2ccc(-c3ccccc3)cc2n1
InChIKey: VQOBXMVKFHMZJP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spectrophotometry
Measurement: Ki = 743 nM (pChEMBL 6.130000114440918)
Descriptors: MW 236.28, ALogP 2.46, HBA 4, HBD 2, PSA 77.82, QED 0.68
Compound (SMILES): Cc1cc2c(N)nc(N)nc2cc1-c1ccccc1
InChIKey: RHPGXKNMHAITAC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spectrophotometry
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 250.31, ALogP 2.77, HBA 4, HBD 2, PSA 77.82, QED 0.7
Compound (SMILES): Nc1ccc(-c2ccc3c(N)nc(N)nc3c2)cc1
InChIKey: VDZFKJHFXFCADG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spectrophotometry
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 251.29, ALogP 2.04, HBA 5, HBD 3, PSA 103.84, QED 0.57
Compound (SMILES): Cc1cc2c(N)nc(N)nc2cc1-c1ccc(N)cc1
InChIKey: OYIKUBCUDZBNAM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spectrophotometry
Measurement: Ki = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 265.32, ALogP 2.35, HBA 5, HBD 3, PSA 103.84, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3c(N)nc(N)nc3c2)cc1
InChIKey: NNGNWTVCPVJZTD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spectrophotometry
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 314.37, ALogP 1.86, HBA 6, HBD 2, PSA 111.96, QED 0.75
Compound (SMILES): Cc1cc2c(N)nc(N)nc2cc1-c1ccc(S(C)(=O)=O)cc1
InChIKey: HFWXNEFGEGPRCI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spectrophotometry
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 328.4, ALogP 2.17, HBA 6, HBD 2, PSA 111.96, QED 0.75
Compound (SMILES): COc1ccccc1-c1ccc2c(N)nc(N)nc2c1
InChIKey: GZWYCJUKEDOCPW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spectrophotometry
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 266.3, ALogP 2.47, HBA 5, HBD 2, PSA 87.05, QED 0.74
Compound (SMILES): COc1ccc(-c2cc3nc(N)nc(N)c3cc2C)cc1OC
InChIKey: UGJMRAQTQALEME-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spectrophotometry
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 310.36, ALogP 2.79, HBA 6, HBD 2, PSA 96.28, QED 0.77
Compound (SMILES): COc1ccc(OC)c(-c2cc3nc(N)nc(N)c3cc2C)c1
InChIKey: COSWOOIXZCPISM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spectrophotometry
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 310.36, ALogP 2.79, HBA 6, HBD 2, PSA 96.28, QED 0.77
Compound (SMILES): Cc1ccccc1-c1cc2nc(N)nc(N)c2cc1C
InChIKey: VHYYHLWFOUDYCI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spectrophotometry
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 264.33, ALogP 3.08, HBA 4, HBD 2, PSA 77.82, QED 0.71
Compound (SMILES): CCc1ccccc1-c1cc2nc(N)nc(N)c2cc1C
InChIKey: AVUIUMWUDWCQNC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spectrophotometry
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 278.36, ALogP 3.33, HBA 4, HBD 2, PSA 77.82, QED 0.75
Compound (SMILES): CCOc1ccccc1-c1ccc2c(N)nc(N)nc2c1
InChIKey: YUQSMDFWZIVXAK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spectrophotometry
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 280.33, ALogP 2.86, HBA 5, HBD 2, PSA 87.05, QED 0.77
Compound (SMILES): CC(=O)c1cccc(-c2ccc3c(N)nc(N)nc3c2)c1
InChIKey: BGVUMMFSZABYHW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spectrophotometry
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 278.31, ALogP 2.66, HBA 5, HBD 2, PSA 94.89, QED 0.7
Compound (SMILES): CC(=O)c1cccc(-c2cc3nc(N)nc(N)c3cc2C)c1
InChIKey: OCMSAMCSELNFPL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spectrophotometry
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 292.34, ALogP 2.97, HBA 5, HBD 2, PSA 94.89, QED 0.71
Compound (SMILES): CCOc1ccc(C=O)cc1-c1cc2nc(N)nc(N)c2cc1C
InChIKey: BDVALXKNVWZHIQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spectrophotometry
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 322.37, ALogP 2.98, HBA 6, HBD 2, PSA 104.12, QED 0.72
Compound (SMILES): CCOc1ccc(Cl)cc1-c1cc2nc(N)nc(N)c2cc1C
InChIKey: CDDUFXDZAGJSTL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spectrophotometry
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 328.8, ALogP 3.82, HBA 5, HBD 2, PSA 87.05, QED 0.76
Compound (SMILES): CCOc1ccc(C)cc1-c1cc2nc(N)nc(N)c2cc1C
InChIKey: JBQLSAAGUSPRCE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spectrophotometry
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 308.39, ALogP 3.48, HBA 5, HBD 2, PSA 87.05, QED 0.77
Compound (SMILES): CCOc1ccc(Br)cc1-c1cc2nc(N)nc(N)c2cc1C
InChIKey: YCEDXTDKSNASDG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spectrophotometry
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 373.25, ALogP 3.93, HBA 5, HBD 2, PSA 87.05, QED 0.73
Compound (SMILES): CCOc1ccc2[nH]ccc2c1-c1cc2nc(N)nc(N)c2cc1C
InChIKey: PMYSHQIRGNMQPJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spectrophotometry
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 333.4, ALogP 3.65, HBA 5, HBD 3, PSA 102.84, QED 0.53
Compound (SMILES): CCOc1ccc(-c2cccnc2)cc1-c1ccc2c(N)nc(N)nc2c1
InChIKey: MDSKHVBXATUZID-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spectrophotometry
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 357.42, ALogP 3.92, HBA 6, HBD 2, PSA 99.94, QED 0.57
Compound (SMILES): CCOc1ccc(-c2cccc(NS(C)(=O)=O)c2)cc1-c1ccc2c(N)nc(N)nc2c1
InChIKey: KBZJKRXRDPRBNM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spectrophotometry
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 449.54, ALogP 3.9, HBA 7, HBD 3, PSA 133.22, QED 0.41
Compound (SMILES): CCOc1ccc2ccccc2c1-c1cc2nc(N)nc(N)c2cc1C
InChIKey: DYQBRXOQGFCHCN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spectrophotometry
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 344.42, ALogP 4.32, HBA 5, HBD 2, PSA 87.05, QED 0.58
Compound (SMILES): CCOc1ccc(C(=O)N(CC)CC)cc1-c1cc2nc(N)nc(N)c2cc1C
InChIKey: FGWXTZGZPLKOKM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spectrophotometry
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 393.49, ALogP 3.65, HBA 6, HBD 2, PSA 107.36, QED 0.66
Compound (SMILES): CSCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O
InChIKey: QCJPJGDJMUSMQL-XNTDXEJSSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 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 347.23, ALogP 2.01, HBA 5, HBD 3, PSA 81.92, QED 0.32
Compound (SMILES): O=C(NCCO)/C(Cc1ccc(O)c(Br)c1)=N/O
InChIKey: FMAUVBTYAZVBCK-NTEUORMPSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of C-terminal His-tagged recombinant human HDAC3 (1 to 428 residues)/N-terminal GST-tagged recombinant human NCoR2 (395 to 489 residues) co-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 317.14, ALogP 0.64, HBA 5, HBD 4, PSA 102.15, QED 0.36
Compound (SMILES): CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2ccnc(-c3ccccc3)c2)CC1
InChIKey: DWPNFFNLACEBPT-WGSAOQKQSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant his-tagged ACC1 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins measured after 1.5 hrs by Malachite green reagent method
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 423.56, ALogP 4.81, HBA 4, HBD 2, PSA 80.32, QED 0.7
Compound (SMILES): Cc1cc(C(=O)NC[C@H]2CC[C@H](CNC(=O)OC(C)(C)C)CC2)cc(-c2ccccc2)n1
InChIKey: RSDNWSDXYAIHOK-MXVIHJGJSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant his-tagged ACC1 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins measured after 1.5 hrs by Malachite green reagent method
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 437.58, ALogP 5.12, HBA 4, HBD 2, PSA 80.32, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(Cl)nc3ccccc23)CC1
InChIKey: XISDCSOLCBODPO-WKILWMFISA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant his-tagged ACC1 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins measured after 1.5 hrs by Malachite green reagent method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 431.96, ALogP 4.95, HBA 4, HBD 2, PSA 80.32, QED 0.66