lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CN1C(=O)C1CC1
InChIKey: JUSWPUDQOKINJO-MAUKXSAKSA-N
Target: Tyrosine-protein kinase FRK (SINGLE PROTEIN), Homo sapiens
UniProt: P42685
Assay: Inhibition of human FRK
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 581.57, ALogP 5.29, HBA 7, HBD 2, PSA 118.51, QED 0.31
Compound (SMILES): O=C(NO)c1ccc(CNc2cccc3cccnc23)cc1
InChIKey: BPDQUKCPNSRTTR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length recombinant human N-terminal GST-tagged HDAC6 expressed in baculovirus infected insect cells using RHK-K(Ac)-AMC as substrate after 90 mins by fluorescence assay
Measurement: IC50 = 0.291 nM (pChEMBL 9.539999961853027)
Descriptors: MW 293.33, ALogP 2.97, HBA 4, HBD 3, PSA 74.25, QED 0.51
Compound (SMILES): CCCN(CCCCOc1ccc2ccnn2c1)[C@@H]1CCc2c(O)cccc2C1
InChIKey: JQXMVFBXXAKVDC-OAQYLSRUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) expressed in HEK293 cells assessed as induction of renilla luciferase 2-tagged beta-arrestin-2 recruitment after 15 mins by BRET assay
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 393.53, ALogP 4.47, HBA 5, HBD 1, PSA 50, QED 0.55
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3cccc4sccc34)CC1)CCCC2O
InChIKey: FPVHORFNDSKMPV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: D2 Receptor Antagonism Activity Test: The D2 receptor antagonism activity test (The antagonism activity of test compounds on D2 receptor expressing human recombinant D2 receptor in HEK293 cells) was performed using LANCE cAMP 384 Kit (Product of USA PerkinElmer Inc.). The D2 antagonism activity of test compounds was evaluated through their inhibition on dopamine-induced decrease of cAMP production in HEK293 cells. cAMP concentration test was performed according to the method documented in the kit instructions. The concentration of the test compounds was 0.1 nM-10000 nM, risperidone was used as a positive control, IC50 value was calculated by the Excelfit software
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 424.57, ALogP 2.96, HBA 7, HBD 1, PSA 61.6, QED 0.7
Compound (SMILES): C[C@H]1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CN1C(=O)C1CC1
InChIKey: JUSWPUDQOKINJO-MAUKXSAKSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of human FYN
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 581.57, ALogP 5.29, HBA 7, HBD 2, PSA 118.51, QED 0.31
Compound (SMILES): O=C(NO)c1ccc(CNc2cccc3cccnc23)cc1
InChIKey: BPDQUKCPNSRTTR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 2.73 nM (pChEMBL 8.5600004196167)
Descriptors: MW 293.33, ALogP 2.97, HBA 4, HBD 3, PSA 74.25, QED 0.51
Compound (SMILES): CCCN(CCCCOc1ccc2ccnn2c1)[C@@H]1CCc2c(O)cccc2C1
InChIKey: JQXMVFBXXAKVDC-OAQYLSRUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at ARMS2-PK2 tagged D2S receptor (unknown origin) expressed in HEK293 cells assessed as induction of EA-tagged beta-arrestin-2 recruitment incubated for 5 hrs measured after 60 mins by PathHunter assay
Measurement: EC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 393.53, ALogP 4.47, HBA 5, HBD 1, PSA 50, QED 0.55
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3cccc4sccc34)CC1)CCCC2O
InChIKey: FPVHORFNDSKMPV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: 5-HT2A Receptor Antagonism Activity Test: The 5-HT2A receptor antagonism activity test (The antagonism activity of test compounds on 5-HT2A receptor expressing human recombinant 5-HT2A receptor in CHO-K1 cells) was performed using FLIPR Calcium 5 Assay Kit (Product of Molecular Devices USA Inc.) according to the method documented in the kit instructions. The concentration of the test compounds was 0.1 nM-10000 nM and risperidone was used as a positive control. Test method is as follows: On the first day the seed cells are placed in T-175 flask containing 25 ml growth medium (F-12 nutrient mixture+10% FBS+1% penicillin/streptomycin+1.2% 50 mg/ml Geneticin) at a density of 14 million per bottle, cells were cultured under 37° C./5% CO2/humidified conditions for 24 hours; On the next day the seed cells were inoculated to the 384-well cell culture plate (each well containing 20,000 cells), the growth medium was replaced by 50 μL detecting medium (F-12 nutrient mixture+1.5% activated carbon-treated FBS), the cells were cultured under 37° C./5% CO2/humidified conditions for 16 hours; On the third day the medium was removed, each well of the cells plates were added with 24 μL freshly prepared loading dye solution (formulated according to the instructions), the plates were placed in an incubator and incubated under 37° C./5% CO2/humidified conditions for 120 minutes; transfer 6 μL test compound solution to the assay plate and gently shaking for one minute, incubated under 37° C./5% CO2/humidified conditions for 30 minutes; each well of the assay plate was added with 10 μL freshly prepared α-methyl-5-hydroxytryptamine solution (1.2 M, the final concentration of α-methyl-5-hydroxytryptamine is 300 nM), data were detected and analyzed by FLIPR (Product of US Molecular Devices Corporation). Inhibition rate of the compounds at different concentrations was calculated, IC50 value was calculated by the Excelfit software
Measurement: IC50 = 3.46 nM (pChEMBL 8.460000038146973)
Descriptors: MW 424.57, ALogP 2.96, HBA 7, HBD 1, PSA 61.6, QED 0.7
Compound (SMILES): C[C@H]1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CN1C(=O)C1CC1
InChIKey: JUSWPUDQOKINJO-MAUKXSAKSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 581.57, ALogP 5.29, HBA 7, HBD 2, PSA 118.51, QED 0.31
Compound (SMILES): C[C@H]1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CN1C(=O)C1CC1
InChIKey: JUSWPUDQOKINJO-MAUKXSAKSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human LCK
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 581.57, ALogP 5.29, HBA 7, HBD 2, PSA 118.51, QED 0.31
Compound (SMILES): C[C@H]1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CN1C(=O)C1CC1
InChIKey: JUSWPUDQOKINJO-MAUKXSAKSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of human LYNB
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 581.57, ALogP 5.29, HBA 7, HBD 2, PSA 118.51, QED 0.31
Compound (SMILES): C[C@H]1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CN1C(=O)C1CC1
InChIKey: JUSWPUDQOKINJO-MAUKXSAKSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of human PTK6
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 581.57, ALogP 5.29, HBA 7, HBD 2, PSA 118.51, QED 0.31
Compound (SMILES): C[C@H]1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CN1C(=O)C1CC1
InChIKey: JUSWPUDQOKINJO-MAUKXSAKSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 581.57, ALogP 5.29, HBA 7, HBD 2, PSA 118.51, QED 0.31
Compound (SMILES): C[C@H]1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CN1C(=O)C1CC1
InChIKey: JUSWPUDQOKINJO-MAUKXSAKSA-N
Target: Tyrosine-protein kinase Srms (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3Y6
Assay: Inhibition of human SRMS
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 581.57, ALogP 5.29, HBA 7, HBD 2, PSA 118.51, QED 0.31
Compound (SMILES): C[C@H]1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CN1C(=O)C1CC1
InChIKey: JUSWPUDQOKINJO-MAUKXSAKSA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Inhibition of human TEC
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 581.57, ALogP 5.29, HBA 7, HBD 2, PSA 118.51, QED 0.31
Compound (SMILES): C[C@H]1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CN1C(=O)C1CC1
InChIKey: JUSWPUDQOKINJO-MAUKXSAKSA-N
Target: Tyrosine-protein kinase TXK (SINGLE PROTEIN), Homo sapiens
UniProt: P42681
Assay: Inhibition of human TXK
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 581.57, ALogP 5.29, HBA 7, HBD 2, PSA 118.51, QED 0.31
Compound (SMILES): C[C@H]1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CN1C(=O)C1CC1
InChIKey: JUSWPUDQOKINJO-MAUKXSAKSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of human YES1
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 581.57, ALogP 5.29, HBA 7, HBD 2, PSA 118.51, QED 0.31
Compound (SMILES): C[C@H]1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CN1C(=O)C1CC1
InChIKey: JUSWPUDQOKINJO-MAUKXSAKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Btk Enzyme Activity Assay C: BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay. In this assay, the potency (IC50) of each compound was determined from an eleven point (1:3 serial dilution; final compound concentration range in assay from 1 μM to 0.017 nM) titration curve using the following outlined procedure. To each well of a black non-binding surface Corning 384-well microplate (Corning Catalog #3820), 5 nL of compound (2000 fold dilution in final assay volume of 10 μL) was dispensed, followed by the addition of 7.5 μL of 1× kinase buffer (50 mM Hepes 7.5, 10 mM MgCl2, 0.01% Brij-35, 1 mM EGTA, 0.05% BSA & 1 mM DTT) containing 5.09 pg/μL (66.67 pM) of BTK enzyme (recombinant protein from baculovirus-transfected Sf9 cells: full-length BTK, 6HIS-tag cleaved). Following a 60 minute compound & enzyme incubation, each reaction was initiated by the addition of 2.5 μL 1× kinase buffer containing 8 μM biotinylated A5 peptide (Biotin-EQEDEPEGDYFEWLE-NH2), and 100 μM ATP. The final reaction in each well of 10 μL consists of 50 pM hBTK, 2 μM biotin-A5-peptide, and 25 μM ATP. Phosphorylation reactions were allowed to proceed for 120 minutes. Reactions were immediately quenched by the addition of 20 uL of 1× quench buffer (15 mM EDTA, 25 mM Hepes 7.3, and 0.1% Triton X-100) containing detection reagents (0.626 nM of LANCE-Eu-W1024-anti-phospho Tyrosine antibody, PerkinElmer and 86.8 nM of Streptavidin-conjugated Dylight 650, Dyomics/ThermoFisher Scientific). After 60 minutes incubation with detection reagents, reaction plates were read on a PerkinElmer EnVision plate reader using standard TR-FRET protocol. Briefly, excitation of donor molecules (Eu-chelate:anti-phospho-antibody) with a laser light source at 337 nm produces energy that can be transferred to Dylight-650 acceptor molecules if this donor:acceptor pair is within close proximity. Fluorescence intensity at both 665 nm (acceptor) and 615 nm (donor) are measured and a TR-FRET ratio calculated for each well (acceptor intensity/donor intensity). IC50 values were determined by 4 parameter robust fit of TR-FRET ratio values vs. (Log10) compound concentrations.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 581.57, ALogP 5.29, HBA 7, HBD 2, PSA 118.51, QED 0.31
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@](F)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
InChIKey: HMALKZAXODOYOP-DAXAGCIGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of Influenza A virus (A/Fukui/45/04(H3N2)) neuraminidase E119V mutant activity using 4-MUNANA as substrate preincubated for 60 mins followed by substrate addition measured every min for 60 mins by fluorescence assay
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 329.25, ALogP -2.95, HBA 7, HBD 6, PSA 156.55, QED 0.31
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c2ccccc12
InChIKey: KYIGOCCCBXRHNJ-MXVIHJGJSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from human recombinant CCR1 receptor after 120 mins by scintillation counting analysis
Measurement: IC50 = 0.081 nM (pChEMBL 10.09000015258789)
Descriptors: MW 583.78, ALogP 5.76, HBA 6, HBD 3, PSA 125.46, QED 0.31
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@](F)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
InChIKey: HMALKZAXODOYOP-DAXAGCIGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/NWS/G70C(H1N9)) neuraminidase E119G mutant activity using 4-MUNANA as substrate measured every min for 60 mins by fluorescence assay
Measurement: IC50 = 1201 nM (pChEMBL 5.920000076293945)
Descriptors: MW 329.25, ALogP -2.95, HBA 7, HBD 6, PSA 156.55, QED 0.31
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c2ccccc12
InChIKey: KYIGOCCCBXRHNJ-MXVIHJGJSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human recombinant histamine H1 receptor after 60 mins by scintillation counting analysis
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 583.78, ALogP 5.76, HBA 6, HBD 3, PSA 125.46, QED 0.31
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@](F)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
InChIKey: HMALKZAXODOYOP-DAXAGCIGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/NWS/G70C(H1N9)) neuraminidase E119G mutant activity using 4-MUNANA as substrate preincubated for 60 mins followed by substrate addition measured every min for 60 mins by fluorescence assay
Measurement: IC50 = 1148 nM (pChEMBL 5.940000057220459)
Descriptors: MW 329.25, ALogP -2.95, HBA 7, HBD 6, PSA 156.55, QED 0.31
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c2ccccc12
InChIKey: KYIGOCCCBXRHNJ-MXVIHJGJSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [125I]APT from human recombinant histamine H2 receptor after 120 mins by scintillation counting analysis
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 583.78, ALogP 5.76, HBA 6, HBD 3, PSA 125.46, QED 0.31
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c2ccccc12
InChIKey: KYIGOCCCBXRHNJ-MXVIHJGJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha -MSH from human recombinant MC4 receptor after 120 mins by scintillation counting analysis
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 583.78, ALogP 5.76, HBA 6, HBD 3, PSA 125.46, QED 0.31
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c2ccccc12
InChIKey: KYIGOCCCBXRHNJ-MXVIHJGJSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]NDP-alpha -MSH from human recombinant MT1 receptor after 240 mins by scintillation counting analysis
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 583.78, ALogP 5.76, HBA 6, HBD 3, PSA 125.46, QED 0.31
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c2ccccc12
InChIKey: KYIGOCCCBXRHNJ-MXVIHJGJSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [125I]pirenzepine from human recombinant M1 receptor after 60 mins by scintillation counting analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 583.78, ALogP 5.76, HBA 6, HBD 3, PSA 125.46, QED 0.31
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c2ccccc12
InChIKey: KYIGOCCCBXRHNJ-MXVIHJGJSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]AF-DX 384 from human recombinant M2 receptor after 60 mins by scintillation counting analysis
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 583.78, ALogP 5.76, HBA 6, HBD 3, PSA 125.46, QED 0.31
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c2ccccc12
InChIKey: KYIGOCCCBXRHNJ-MXVIHJGJSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]4-DAMP from human recombinant M3 receptor after 60 mins by scintillation counting analysis
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 583.78, ALogP 5.76, HBA 6, HBD 3, PSA 125.46, QED 0.31
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c2ccccc12
InChIKey: KYIGOCCCBXRHNJ-MXVIHJGJSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human recombinant NK2 receptor after 60 mins by scintillation counting analysis
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 583.78, ALogP 5.76, HBA 6, HBD 3, PSA 125.46, QED 0.31
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c2ccccc12
InChIKey: KYIGOCCCBXRHNJ-MXVIHJGJSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]SR 142801 from human recombinant NK3 receptor after 120 mins by scintillation counting analysis
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 583.78, ALogP 5.76, HBA 6, HBD 3, PSA 125.46, QED 0.31
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c2ccccc12
InChIKey: KYIGOCCCBXRHNJ-MXVIHJGJSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]peptide YY from human Y1 receptor after 120 mins by scintillation counting analysis
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 583.78, ALogP 5.76, HBA 6, HBD 3, PSA 125.46, QED 0.31
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c2ccccc12
InChIKey: KYIGOCCCBXRHNJ-MXVIHJGJSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]peptide YY from human Y2 receptor after 120 mins by scintillation counting analysis
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 583.78, ALogP 5.76, HBA 6, HBD 3, PSA 125.46, QED 0.31
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c2ccccc12
InChIKey: KYIGOCCCBXRHNJ-MXVIHJGJSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]Tyr3-neurotensin from human recombinant NTS1 receptor after 120 mins by scintillation counting analysis
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 583.78, ALogP 5.76, HBA 6, HBD 3, PSA 125.46, QED 0.31
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c2ccccc12
InChIKey: KYIGOCCCBXRHNJ-MXVIHJGJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant delta opioid receptor after 60 mins by scintillation counting analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 583.78, ALogP 5.76, HBA 6, HBD 3, PSA 125.46, QED 0.31
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c2ccccc12
InChIKey: KYIGOCCCBXRHNJ-MXVIHJGJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa receptor after 60 mins by scintillation counting analysis
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 583.78, ALogP 5.76, HBA 6, HBD 3, PSA 125.46, QED 0.31
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c2ccccc12
InChIKey: KYIGOCCCBXRHNJ-MXVIHJGJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu receptor after 120 mins by scintillation counting analysis
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 583.78, ALogP 5.76, HBA 6, HBD 3, PSA 125.46, QED 0.31
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c2ccccc12
InChIKey: KYIGOCCCBXRHNJ-MXVIHJGJSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human recombinant NOP receptor after 60 mins by scintillation counting analysis
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 583.78, ALogP 5.76, HBA 6, HBD 3, PSA 125.46, QED 0.31
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c2ccccc12
InChIKey: KYIGOCCCBXRHNJ-MXVIHJGJSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from recombinant human 5-HT1A receptor after 60 mins by scintillation counting analysis
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 583.78, ALogP 5.76, HBA 6, HBD 3, PSA 125.46, QED 0.31
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c2ccccc12
InChIKey: KYIGOCCCBXRHNJ-MXVIHJGJSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Displacement of [125I]-CYP from rat brain 5-HT1B receptor after 120 mins by scintillation counting analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 583.78, ALogP 5.76, HBA 6, HBD 3, PSA 125.46, QED 0.31
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c2ccccc12
InChIKey: KYIGOCCCBXRHNJ-MXVIHJGJSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin human recombinant 5-HT2A receptor after 60 mins by scintillation counting analysis
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 583.78, ALogP 5.76, HBA 6, HBD 3, PSA 125.46, QED 0.31
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c2ccccc12
InChIKey: KYIGOCCCBXRHNJ-MXVIHJGJSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]+/-DOI from human recombinant 5-HT2B receptor after 60 mins by scintillation counting analysis
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 583.78, ALogP 5.76, HBA 6, HBD 3, PSA 125.46, QED 0.31
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c2ccccc12
InChIKey: KYIGOCCCBXRHNJ-MXVIHJGJSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]BRL 43694 from human recombinant 5-HT3 receptor after 120 mins by scintillation counting analysis
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 583.78, ALogP 5.76, HBA 6, HBD 3, PSA 125.46, QED 0.31
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c2ccccc12
InChIKey: KYIGOCCCBXRHNJ-MXVIHJGJSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]LSD from human recombinant 5-HT5a receptor after 120 mins by scintillation counting analysis
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 583.78, ALogP 5.76, HBA 6, HBD 3, PSA 125.46, QED 0.31
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c2ccccc12
InChIKey: KYIGOCCCBXRHNJ-MXVIHJGJSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor after 120 mins by scintillation counting analysis
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 583.78, ALogP 5.76, HBA 6, HBD 3, PSA 125.46, QED 0.31
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c2ccccc12
InChIKey: KYIGOCCCBXRHNJ-MXVIHJGJSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor after 120 mins by scintillation counting analysis
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 583.78, ALogP 5.76, HBA 6, HBD 3, PSA 125.46, QED 0.31
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c2ccccc12
InChIKey: KYIGOCCCBXRHNJ-MXVIHJGJSA-N
Target: Vasoactive intestinal polypeptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32241
Assay: Displacement of [125I]VIP from human recombinant VPAC1 receptor after 60 mins by scintillation counting analysis
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 583.78, ALogP 5.76, HBA 6, HBD 3, PSA 125.46, QED 0.31
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c2ccccc12
InChIKey: KYIGOCCCBXRHNJ-MXVIHJGJSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human recombinant V1a receptor after 60 mins by scintillation counting analysis
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 583.78, ALogP 5.76, HBA 6, HBD 3, PSA 125.46, QED 0.31
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c2ccccc12
InChIKey: KYIGOCCCBXRHNJ-MXVIHJGJSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from recombinant human norepinephrine transporter after 120 mins by scintillation counting analysis
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 583.78, ALogP 5.76, HBA 6, HBD 3, PSA 125.46, QED 0.31
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c2ccccc12
InChIKey: KYIGOCCCBXRHNJ-MXVIHJGJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]nisoxetine from recombinant human dopamine transporter after 120 mins by scintillation counting analysis
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 583.78, ALogP 5.76, HBA 6, HBD 3, PSA 125.46, QED 0.31
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c2ccccc12
InChIKey: KYIGOCCCBXRHNJ-MXVIHJGJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-imipramine from recombinant human 5-HT transporter after 60 mins by scintillation counting relative to control
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 583.78, ALogP 5.76, HBA 6, HBD 3, PSA 125.46, QED 0.31
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)CN2CCCc3ccccc32)ccc1Cl
InChIKey: MMGNCOIFIVYOIY-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human full length N-terminal His-tagged carbonic anhydrase 13 (1 to 262 residues) expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 364.85, ALogP 2.62, HBA 4, HBD 1, PSA 80.47, QED 0.85
Compound (SMILES): Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=S)N(C)C
InChIKey: AOPORIRPXVMWSL-DEOSSOPVSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1a receptor expressed in HEK293FT cells assessed as inhibition of AVP-induced response incubated for 30 mins by beta-arrestin recruitment assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 531.69, ALogP 4.2, HBA 6, HBD 2, PSA 85.74, QED 0.49
Compound (SMILES): CNc1ncc2c(-c3ccc(N4CCN(C(=O)C(C)(C)C)CC4)nc3)nn(CC3CCCC3)c2n1
InChIKey: XKCCGMYJZWDKCH-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT (unknown origin) using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.63, ALogP 3.81, HBA 8, HBD 1, PSA 92.07, QED 0.6
Compound (SMILES): C[C@@H]1SC(c2ccccc2)=N[C@H]1Cc1c[nH]cn1
InChIKey: OFXSSUCHCSBXFS-GWCFXTLKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at 5-HT1A receptor (unknown origin) by Tango assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 257.36, ALogP 2.9, HBA 3, HBD 1, PSA 41.04, QED 0.92
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2ccnc2)ccc1Cl
InChIKey: GQFZORNDUUPFQK-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 14 (20 to 280 residues) expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 299.74, ALogP 1.07, HBA 5, HBD 1, PSA 95.05, QED 0.85
Compound (SMILES): Cn1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(N)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1
InChIKey: DWYRIWUZIJHQKQ-SANMLTNESA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRA D842V mutant (unknown origin) extracted from Sf9 cells by HTRF assay
Measurement: IC50 <= 0.1 nM (pChEMBL 10)
Descriptors: MW 498.57, ALogP 2.61, HBA 10, HBD 1, PSA 106.29, QED 0.39
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2ccnc2-c2ccccc2)ccc1Cl
InChIKey: CUNWRSNMYCCCRX-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 14 (20 to 280 residues) expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 375.84, ALogP 2.73, HBA 5, HBD 1, PSA 95.05, QED 0.69
Compound (SMILES): Cc1cc2ncn(CC(=O)c3ccc(Cl)c(S(N)(=O)=O)c3)c2cc1C
InChIKey: FOUZNIKKWIYYLK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 1 (3 to 261 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 377.85, ALogP 2.84, HBA 5, HBD 1, PSA 95.05, QED 0.71
Compound (SMILES): CCOc1cc(/C=C/C(=O)c2ccncc2)cc(OC)c1OC
InChIKey: FJWPTBSBOVWCSS-AATRIKPKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 expressed in yeast microsomal membranes using 3-cyano-7-ethoxycoumarin as substrate measured after 10 mins by fluorescence assay
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 313.35, ALogP 3.39, HBA 5, HBD 0, PSA 57.65, QED 0.58
Compound (SMILES): CNc1ncc2c(-c3ccc(N4CCNCC4)nc3)nn(Cc3cn(-c4ccsc4C(=O)OC)nn3)c2n1
InChIKey: ZZOIXVRJVONVLW-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT (unknown origin) using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.61, ALogP 1.82, HBA 14, HBD 2, PSA 140.8, QED 0.3
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)CN2CCCc3ccccc32)ccc1Cl
InChIKey: MMGNCOIFIVYOIY-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 14 (20 to 280 residues) expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 364.85, ALogP 2.62, HBA 4, HBD 1, PSA 80.47, QED 0.85
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2ccnc2)ccc1Cl
InChIKey: GQFZORNDUUPFQK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 1 (3 to 261 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 1612 nM (pChEMBL 5.789999961853027)
Descriptors: MW 299.74, ALogP 1.07, HBA 5, HBD 1, PSA 95.05, QED 0.85
Compound (SMILES): Cn1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(N)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1
InChIKey: DWYRIWUZIJHQKQ-SANMLTNESA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of N-terminal His10-tagged human PDGFRA T674I mutant (550 to 973 residues) extracted from Sf9 cells by HTRF assay
Measurement: IC50 = 4039 nM (pChEMBL 5.389999866485596)
Descriptors: MW 498.57, ALogP 2.61, HBA 10, HBD 1, PSA 106.29, QED 0.39
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2ccnc2-c2ccccc2)ccc1Cl
InChIKey: CUNWRSNMYCCCRX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 1 (3 to 261 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 725 nM (pChEMBL 6.139999866485596)
Descriptors: MW 375.84, ALogP 2.73, HBA 5, HBD 1, PSA 95.05, QED 0.69
Compound (SMILES): Cc1cc2ncn(CC(=O)c3ccc(Cl)c(S(N)(=O)=O)c3)c2cc1C
InChIKey: FOUZNIKKWIYYLK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human full length N-terminal His-tagged carbonic anhydrase 2 (1 to 260 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 4.19 nM (pChEMBL 8.380000114440918)
Descriptors: MW 377.85, ALogP 2.84, HBA 5, HBD 1, PSA 95.05, QED 0.71
Compound (SMILES): CCOc1cc(/C=C/C(=O)c2ccncc2)cc(OC)c1OC
InChIKey: FJWPTBSBOVWCSS-AATRIKPKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 expressed in yeast microsomal membranes using 7-ethoxy-methyloxy-3-cyanocoumarin as substrate measured after 10 mins by fluorescence assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 313.35, ALogP 3.39, HBA 5, HBD 0, PSA 57.65, QED 0.58
Compound (SMILES): CCOC(=O)C1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CCC1c1ccc(F)cc1
InChIKey: ZYKGPZCLGUYTEM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cell membranes
Measurement: Ki = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 439.49, ALogP 2.5, HBA 6, HBD 1, PSA 84.4, QED 0.6
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)CN2CCCc3ccccc32)ccc1Cl
InChIKey: MMGNCOIFIVYOIY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 1 (3 to 261 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 39.2 nM (pChEMBL 7.409999847412109)
Descriptors: MW 364.85, ALogP 2.62, HBA 4, HBD 1, PSA 80.47, QED 0.85
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2ccnc2)ccc1Cl
InChIKey: GQFZORNDUUPFQK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human full length N-terminal His-tagged carbonic anhydrase 2 (1 to 260 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 299.74, ALogP 1.07, HBA 5, HBD 1, PSA 95.05, QED 0.85
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2ccnc2-c2ccccc2)ccc1Cl
InChIKey: CUNWRSNMYCCCRX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human full length N-terminal His-tagged carbonic anhydrase 2 (1 to 260 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 5.93 nM (pChEMBL 8.229999542236328)
Descriptors: MW 375.84, ALogP 2.73, HBA 5, HBD 1, PSA 95.05, QED 0.69
Compound (SMILES): Cc1cc2ncn(CC(=O)c3ccc(Cl)c(S(N)(=O)=O)c3)c2cc1C
InChIKey: FOUZNIKKWIYYLK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 (1 to 260 residues) expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 313 nM (pChEMBL 6.5)
Descriptors: MW 377.85, ALogP 2.84, HBA 5, HBD 1, PSA 95.05, QED 0.71
Compound (SMILES): CCOc1cc(/C=C/C(=O)c2ccncc2)cc(OC)c1OC
InChIKey: FJWPTBSBOVWCSS-AATRIKPKSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant human CYP2C19 expressed in HEK293 cells using 3-cyano-7-ethoxycoumarin as substrate pretreated for 30 mins followed by substrate addition measured for 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.35, ALogP 3.39, HBA 5, HBD 0, PSA 57.65, QED 0.58
Compound (SMILES): CCOC(=O)C1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CCC1c1ccc(F)cc1
InChIKey: ZYKGPZCLGUYTEM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cell membranes
Measurement: Ki = 9900 nM (pChEMBL 5)
Descriptors: MW 439.49, ALogP 2.5, HBA 6, HBD 1, PSA 84.4, QED 0.6
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)CN2CCCc3ccccc32)ccc1Cl
InChIKey: MMGNCOIFIVYOIY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 (1 to 260 residues) expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 364.85, ALogP 2.62, HBA 4, HBD 1, PSA 80.47, QED 0.85
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2ccnc2)ccc1Cl
InChIKey: GQFZORNDUUPFQK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 (1 to 260 residues) expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 299.74, ALogP 1.07, HBA 5, HBD 1, PSA 95.05, QED 0.85
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2ccnc2-c2ccccc2)ccc1Cl
InChIKey: CUNWRSNMYCCCRX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 (1 to 260 residues) expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 9520 nM (pChEMBL 5.019999980926514)
Descriptors: MW 375.84, ALogP 2.73, HBA 5, HBD 1, PSA 95.05, QED 0.69
Compound (SMILES): Cc1cc2ncn(CC(=O)c3ccc(Cl)c(S(N)(=O)=O)c3)c2cc1C
InChIKey: FOUZNIKKWIYYLK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human carbonic anhydrase 9 (1 to 260 residues) expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 377.85, ALogP 2.84, HBA 5, HBD 1, PSA 95.05, QED 0.71
Compound (SMILES): CCOc1cc(/C=C/C(=O)c2ccncc2)cc(OC)c1OC
InChIKey: FJWPTBSBOVWCSS-AATRIKPKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 expressed in HEK293 cells using dibenzylfluorescein as substrate pretreated for 30 mins followed by substrate addition measured for 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.35, ALogP 3.39, HBA 5, HBD 0, PSA 57.65, QED 0.58
Compound (SMILES): CCOC(=O)C1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CCC1c1ccc(F)cc1
InChIKey: ZYKGPZCLGUYTEM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 439.49, ALogP 2.5, HBA 6, HBD 1, PSA 84.4, QED 0.6
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)CN2CCCc3ccccc32)ccc1Cl
InChIKey: MMGNCOIFIVYOIY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human carbonic anhydrase 9 (1 to 260 residues) expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 364.85, ALogP 2.62, HBA 4, HBD 1, PSA 80.47, QED 0.85
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2ccnc2)ccc1Cl
InChIKey: GQFZORNDUUPFQK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human carbonic anhydrase 9 (1 to 260 residues) expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 299.74, ALogP 1.07, HBA 5, HBD 1, PSA 95.05, QED 0.85
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2ccnc2-c2ccccc2)ccc1Cl
InChIKey: CUNWRSNMYCCCRX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human carbonic anhydrase 9 (1 to 260 residues) expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 667 nM (pChEMBL 6.179999828338623)
Descriptors: MW 375.84, ALogP 2.73, HBA 5, HBD 1, PSA 95.05, QED 0.69
Compound (SMILES): Cc1cc2ncn(CC(=O)c3ccc(Cl)c(S(N)(=O)=O)c3)c2cc1C
InChIKey: FOUZNIKKWIYYLK-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant human N-terminal His-tagged carbonic anhydrase 7 (3 to 264 residues) expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 377.85, ALogP 2.84, HBA 5, HBD 1, PSA 95.05, QED 0.71
Compound (SMILES): CCOC(=O)C1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CCC1c1ccc(F)cc1
InChIKey: ZYKGPZCLGUYTEM-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK293 cell membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 439.49, ALogP 2.5, HBA 6, HBD 1, PSA 84.4, QED 0.6
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)CN2CCCc3ccccc32)ccc1Cl
InChIKey: MMGNCOIFIVYOIY-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant human N-terminal His-tagged carbonic anhydrase 7 (3 to 264 residues) expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 364.85, ALogP 2.62, HBA 4, HBD 1, PSA 80.47, QED 0.85
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2ccnc2)ccc1Cl
InChIKey: GQFZORNDUUPFQK-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant human N-terminal His-tagged carbonic anhydrase 7 (3 to 264 residues) expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 299.74, ALogP 1.07, HBA 5, HBD 1, PSA 95.05, QED 0.85
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2ccnc2-c2ccccc2)ccc1Cl
InChIKey: CUNWRSNMYCCCRX-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant human N-terminal His-tagged carbonic anhydrase 7 (3 to 264 residues) expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 375.84, ALogP 2.73, HBA 5, HBD 1, PSA 95.05, QED 0.69
Compound (SMILES): Cc1cc2ncn(CC(=O)c3ccc(Cl)c(S(N)(=O)=O)c3)c2cc1C
InChIKey: FOUZNIKKWIYYLK-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 6 expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 377.85, ALogP 2.84, HBA 5, HBD 1, PSA 95.05, QED 0.71
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)CN2CCCc3ccccc32)ccc1Cl
InChIKey: MMGNCOIFIVYOIY-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 6 expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 364.85, ALogP 2.62, HBA 4, HBD 1, PSA 80.47, QED 0.85
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2ccnc2)ccc1Cl
InChIKey: GQFZORNDUUPFQK-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 6 expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 299.74, ALogP 1.07, HBA 5, HBD 1, PSA 95.05, QED 0.85
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2ccnc2-c2ccccc2)ccc1Cl
InChIKey: CUNWRSNMYCCCRX-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 6 expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 6670 nM (pChEMBL 5.179999828338623)
Descriptors: MW 375.84, ALogP 2.73, HBA 5, HBD 1, PSA 95.05, QED 0.69
Compound (SMILES): Cc1cc2ncn(CC(=O)c3ccc(Cl)c(S(N)(=O)=O)c3)c2cc1C
InChIKey: FOUZNIKKWIYYLK-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant human full length N-terminal His6-tagged mitochondrial carbonic anhydrase 5B (40 to 317 residues) expressed in Escherichia coli Rosetta 2 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 377.85, ALogP 2.84, HBA 5, HBD 1, PSA 95.05, QED 0.71
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)CN2CCCc3ccccc32)ccc1Cl
InChIKey: MMGNCOIFIVYOIY-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant human full length N-terminal His6-tagged mitochondrial carbonic anhydrase 5B (40 to 317 residues) expressed in Escherichia coli Rosetta 2 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 364.85, ALogP 2.62, HBA 4, HBD 1, PSA 80.47, QED 0.85