lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(C(=O)NC[C@H](C)OC(=O)[C@@H]2CCCCN2S(=O)(=O)Cc2ccccc2)cc(OC)c1OC
InChIKey: UDMLUYFVFKHGIO-RXVVDRJESA-N
Target: Outer membrane protein MIP (SINGLE PROTEIN), Legionella pneumophila
UniProt: Q70YI1
Assay: Inhibition of Mip PPIase activity in Legionella pneumophila
Measurement: IC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 534.63, ALogP 2.76, HBA 8, HBD 1, PSA 120.47, QED 0.44
Compound (SMILES): NC(=O)[C@H](CC1CC1)NC(=O)c1cnc(C2CC2)c(OCC2CC2)n1
InChIKey: LXIXVJOOIGSZFJ-ZDUSSCGKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: cAMP Assay: CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with flat clear bottom (Corning Costar #3904) in DMEM (Invitrogen No. 31331), 1×HT supplement, with 10% fetal calf serum and incubated at 5% CO2 and 37° C. in a humidified incubator. The growth medium was exchanged with Krebs Ringer Bicarbonate buffer with 1 mM IBMX and incubated at 30° C. for 30 min. Compounds were added to a final assay volume of 100 μl and incubated for 30 min at 30° C. Using the cAMP-Nano-TRF detection kit the assay (Roche Diagnostics) was stopped by the addition of 50 μl lysis reagent (Tris, NaCl, 1.5% Triton X100, 2.5% NP40, 10% NaN3) and 50 μl detection solutions (20 μM mAb Alexa700-cAMP 1:1, and 48 μM Ruthenium-2-AHA-cAMP) and shaken for 2 h at room temperature. The time-resolved energy transfer is measured by a TRF reader (Evotec Technologies GmbH), equipped with a ND:YAG laser as excitation source. The plate is measured twice with the excitation at 355 nm and at the emission with a delay of 100 ns and a gate of 100 ns, total exposure time 10s at 730 (bandwidth 30 nm) or 645 nm (bandwidth 75 nm), respectively.
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.42, ALogP 1.53, HBA 5, HBD 2, PSA 107.2, QED 0.71
Compound (SMILES): Nc1nnc(-c2ccc3[nH]cc(-c4cncc(NCC5CC5)n4)c3c2)o1
InChIKey: OBPOSYGZESRPFM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Enzyme Assay: The assay for the determination of Pim activity is based on the formation of phosphorylated biotinylated-BAD peptide at the Serine 112 residue (S112) and employs HTRF® (homogeneous time resolved fluorescence) technology to detect the product in a 96-well plate format. The phosphorylation of biotinylated-BAD (S112) peptide by full length recombinant Pim-1, Pim-2, or Pim-3 protein was detected with streptavidin:Allophycocyanin (APC) conjugate and a europium (Eu) labeled antibody directed against phosphorylated-BAD (S112). Excitation of Eu by a high energy laser light (337 nm) leads to a transfer of energy to the APC molecule, and results in an emission at 665 nm. The fluorescence is directly proportional to the amount of phosphorylated BAD peptide present in the reaction.Compounds were prepared in DMSO by conducting 3-fold serial dilutions to give a 10-point dosing curve having a high dose of 1 uM. A reference compound was included on each assay plate in order to validate that plate; on
Measurement: IC50 = 2.067 nM (pChEMBL 8.6899995803833)
Descriptors: MW 347.38, ALogP 3.08, HBA 7, HBD 3, PSA 118.54, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(CCCOc2ccc(=O)n(-c3ccc(Cl)c(Cl)c3)n2)CC1
InChIKey: NKKNGELLXVETMM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H] ketanserin from 5-HT2A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 489.4, ALogP 4.14, HBA 7, HBD 0, PSA 59.83, QED 0.44
Compound (SMILES): Cc1nc(N)cc2c1CNC(=O)c1cnn(c1)Cc1ccc(Cn3cccn3)cc1OCCCC=CCCO2
InChIKey: ZVYLYYBRLJOHMS-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a (unknown origin) using S-2366 as substrate incubated for 30 mins followed by substrate addition
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 527.63, ALogP 3.89, HBA 9, HBD 2, PSA 122.11, QED 0.38
Compound (SMILES): CC1(C)C(=O)N(C2CCCCC2)c2nc(Nc3ccccc3)ncc21
InChIKey: FEUYQCFUSRLTRF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWQ3
Assay: Inhibition of BRSK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.44, ALogP 4.18, HBA 4, HBD 1, PSA 58.12, QED 0.91
Compound (SMILES): COc1cc(OC)c([C@H]2[C@H](c3cccs3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c(OC)c1
InChIKey: PINVBIOHURQBSS-SFTDATJTSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase-4 using CO2 as substrate preincubated for 10 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 474.56, ALogP 3.29, HBA 7, HBD 1, PSA 108.16, QED 0.53
Compound (SMILES): O=C(O)CCNCc1cc2c(-c3ccc4ccccc4c3)cccc2s1
InChIKey: JGCAWTYGXUDFDL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at recombinant human S1PR1 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.47, ALogP 5.29, HBA 3, HBD 2, PSA 49.33, QED 0.46
Compound (SMILES): COc1ccc2cc(-c3ccncc3)[nH]c2n1
InChIKey: IULZFQDVDXUMFO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of GST-tagged human recombinant CLK1 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 225.25, ALogP 2.63, HBA 3, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): COc1ccc(F)c(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)cc4O3)nc2)c1
InChIKey: NKFHWFKTJZPFPV-WBNPGJJWSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed as IP1 accumulation measured after 60 mins in presence of 100% human serum by HTRF assay
Measurement: EC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 461.53, ALogP 6.18, HBA 4, HBD 1, PSA 68.65, QED 0.46
Compound (SMILES): N#Cc1cc2ccncc2c2[nH]c3ccccc3c12
InChIKey: LKROTCXRJRCMTD-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of GST-tagged human recombinant CLK1 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 243.27, ALogP 3.74, HBA 2, HBD 1, PSA 52.47, QED 0.51
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(Oc4ccccc4NC(=O)CCl)n3)cc2)CC1
InChIKey: NQUKOQARFOAHTI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of full length recombinant human GST-tagged ERK2 expressed in Escherichia coli using Ser/Thr 03 as substrate after 1 hr by Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.39, ALogP 4.6, HBA 7, HBD 2, PSA 82.62, QED 0.47
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NCCCCCCCC(=O)NO)cc2)cc1
InChIKey: JTIHASXXLJXMQA-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) after 5 hrs by SAMDI mass spectroscopic analysis
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 538.59, ALogP 4.99, HBA 6, HBD 3, PSA 113.32, QED 0.17
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nc3scc(-c4cccc(Br)c4)n3n2)cc1
InChIKey: HJVXJIWHTZJQSQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human membrane bound carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 435.33, ALogP 3.53, HBA 6, HBD 1, PSA 90.35, QED 0.53
Compound (SMILES): O=c1c2ccccc2c(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: MBONXCLAMMNLIZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H] ketanserin from 5-HT2A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 83.9 nM (pChEMBL 7.079999923706055)
Descriptors: MW 567.45, ALogP 6.62, HBA 7, HBD 0, PSA 73.39, QED 0.21
Compound (SMILES): COc1cncc(/C=C(\C#N)c2c[nH]c3ccc(OC)cc23)c1
InChIKey: STQBPXCDUFKVOP-WLRTZDKTSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of GST-tagged human recombinant CLK1 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 305.34, ALogP 3.64, HBA 4, HBD 1, PSA 70.93, QED 0.75
Compound (SMILES): O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1c(F)cccc1F
InChIKey: JCSJNNBJTFWLCL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H] ketanserin from 5-HT2A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 484.48, ALogP 4.44, HBA 7, HBD 0, PSA 73.39, QED 0.36
Compound (SMILES): O=c1ccc(OCCCN2CCN(c3ncccn3)CC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: DGGUHFSQGSCQFM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H] ketanserin from 5-HT2A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 1135 nM (pChEMBL 5.949999809265137)
Descriptors: MW 461.35, ALogP 2.92, HBA 8, HBD 0, PSA 76.38, QED 0.5
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2-c2nnn(-c3ccccc3)n2)cc1
InChIKey: LOASXRXGWPKWPM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780/ADR cells assessed as reduction in calcien-AM efflux preincubated for 30 mins followed by calcien-AM addition measured immediately at 60 sec time interval for 60 mins by fluorescence assay
Measurement: IC50 = 5470 nM (pChEMBL 5.260000228881836)
Descriptors: MW 371.4, ALogP 3.59, HBA 6, HBD 1, PSA 81.93, QED 0.58
Compound (SMILES): CN(CCc1c[nH]cn1)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: JQUYMGRFGDKEMR-RPPGKUMJSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of p110alpha H1047R mutant in human HCT116 cells assessed as suppression of PKB phosphorylation at Ser473 preincubated for 15 mins followed by insulin stimulation for 5 mins by immunoblot analysis
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 507.54, ALogP 2.17, HBA 10, HBD 1, PSA 165.89, QED 0.2
Compound (SMILES): O=C(O)c1ccc(CNCc2cc3c(-c4ccc5ccccc5c4)cccc3s2)cc1
InChIKey: YSQLRLSKRCCCEG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at recombinant human S1PR1 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 423.54, ALogP 6.71, HBA 3, HBD 2, PSA 49.33, QED 0.32
Compound (SMILES): N#Cc1cc2cnccc2c2[nH]c3ncccc3c12
InChIKey: UFGCTWUIESUHQP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of GST-tagged human recombinant CLK1 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 244.26, ALogP 3.14, HBA 3, HBD 1, PSA 65.36, QED 0.52
Compound (SMILES): Cc1ccc(-c2csc3nc(-c4ccc(S(N)(=O)=O)cc4)nn23)cc1
InChIKey: OEUKZKKQZXONMF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human membrane bound carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 85.1 nM (pChEMBL 7.070000171661377)
Descriptors: MW 370.46, ALogP 3.08, HBA 6, HBD 1, PSA 90.35, QED 0.6
Compound (SMILES): COc1ccc2c(CC#N)c(-c3ccncc3)[nH]c2n1
InChIKey: CNDDOOYITQBHQK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of GST-tagged human recombinant CLK1 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 264.29, ALogP 2.7, HBA 4, HBD 1, PSA 74.59, QED 0.79
Compound (SMILES): O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1ccc(F)c(F)c1
InChIKey: JGWNKPYNEUQGCL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H] ketanserin from 5-HT2A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 484.48, ALogP 4.44, HBA 7, HBD 0, PSA 73.39, QED 0.36
Compound (SMILES): O=C(O)CCCNCc1cc2cccc(-c3ccc4ccccc4c3)c2s1
InChIKey: XDCOYBQVEVSNNB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at recombinant human S1PR1 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.49, ALogP 5.68, HBA 3, HBD 2, PSA 49.33, QED 0.41
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NCCCCCC(=O)NO)cc2)cc1
InChIKey: WXAQQLMBKHXMFP-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) after 5 hrs by SAMDI mass spectroscopic analysis
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 510.54, ALogP 4.21, HBA 6, HBD 3, PSA 113.32, QED 0.21
Compound (SMILES): O=c1c2c(c(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)nn1-c1ccc(Cl)c(Cl)c1)CCCC2
InChIKey: PGIHYZYFXHVWLJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H] ketanserin from 5-HT2A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 89.6 nM (pChEMBL 7.050000190734863)
Descriptors: MW 571.48, ALogP 6.35, HBA 7, HBD 0, PSA 73.39, QED 0.24
Compound (SMILES): O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1cc(Cl)cc(Cl)c1
InChIKey: JVABRSGCXNDWBQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H] ketanserin from 5-HT2A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 517.39, ALogP 5.47, HBA 7, HBD 0, PSA 73.39, QED 0.3
Compound (SMILES): N#C/C(=C\c1cccnc1)c1c[nH]c2ccc(F)cc12
InChIKey: WFZZFRGISANTSQ-WUXMJOGZSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of GST-tagged human recombinant CLK1 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 263.27, ALogP 3.77, HBA 2, HBD 1, PSA 52.47, QED 0.72
Compound (SMILES): O=C(Nc1ccccc1-c1nnn(-c2ccccc2)n1)c1ccccc1
InChIKey: VPYJUJWHNRADAQ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780/ADR cells assessed as reduction in calcien-AM efflux preincubated for 30 mins followed by calcien-AM addition measured immediately at 60 sec time interval for 60 mins by fluorescence assay
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 341.37, ALogP 3.58, HBA 5, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nn3cc(-c4ccc(Cl)cc4)nc3s2)cc1
InChIKey: NKXFTDUIENMOER-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human membrane bound carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 390.88, ALogP 3.43, HBA 6, HBD 1, PSA 90.35, QED 0.58
Compound (SMILES): CCCC(C)COc1ccc([C@H](CN)NC(=O)[C@@H](C)c2ccccc2)cc1.Cl
InChIKey: DSMKQJRFZUULOL-NCNOEJATSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at PPLS-HA-tagged-GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production measured after 30 mins by TR-FRET assay
Measurement: EC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 368.52, ALogP 4.42, HBA 3, HBD 2, PSA 64.35, QED 0.65
Compound (SMILES): O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1ccccc1
InChIKey: BLNKUCXNQVZRQV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H] ketanserin from 5-HT2A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 448.5, ALogP 4.16, HBA 7, HBD 0, PSA 73.39, QED 0.4
Compound (SMILES): Nc1nc2ccccc2c2cc3cnccc3cc12
InChIKey: IYVQQCVYXOLJDO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of GST-tagged human recombinant CLK1 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 245.28, ALogP 3.52, HBA 3, HBD 1, PSA 51.8, QED 0.38
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCCCCCC(=O)NO)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: NOQOFLYOHWIEIX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) after 20 hrs by SAMDI mass spectroscopic analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 485.97, ALogP 4.02, HBA 6, HBD 3, PSA 109.66, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nc3scc(-c4ccc([N+](=O)[O-])cc4)n3n2)cc1
InChIKey: YBSYHFKOEIPBKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human membrane bound carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 401.43, ALogP 2.68, HBA 8, HBD 1, PSA 133.49, QED 0.41
Compound (SMILES): COc1cc(OC)c([C@H]2[C@H](c3cccs3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: GHNOBPHHWDUEPX-SFTDATJTSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase-4 using CO2 as substrate preincubated for 10 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 474.56, ALogP 3.29, HBA 7, HBD 1, PSA 108.16, QED 0.53
Compound (SMILES): O=c1ccc(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: GHTCUTDLPUFFNC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H] ketanserin from 5-HT2A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 34.7 nM (pChEMBL 7.460000038146973)
Descriptors: MW 531.42, ALogP 5.86, HBA 7, HBD 0, PSA 73.39, QED 0.27
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCCCCCCC(=O)NO)nn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: MRSJGZOHZHYGIE-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) after 5 hrs by SAMDI mass spectroscopic analysis
Measurement: IC50 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 498.61, ALogP 3.44, HBA 7, HBD 3, PSA 130.39, QED 0.21
Compound (SMILES): C=CC(=O)Nc1ccccc1Oc1nc(Nc2cnn(C)c2)ncc1Cl
InChIKey: QXQGHCJUTRTRLJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of full length recombinant human GST-tagged ERK2 expressed in Escherichia coli using Ser/Thr 03 as substrate after 1 hr by Z'-Lyte assay
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 370.8, ALogP 3.52, HBA 7, HBD 2, PSA 93.96, QED 0.64
Compound (SMILES): O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1cc(Cl)ccc1Cl
InChIKey: JRNSVVDDKAJZGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H] ketanserin from 5-HT2A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 517.39, ALogP 5.47, HBA 7, HBD 0, PSA 73.39, QED 0.3
Compound (SMILES): O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1ccc2ccccc2c1
InChIKey: OBXWYCFPQDIBPF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H] ketanserin from 5-HT2A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 498.56, ALogP 5.31, HBA 7, HBD 0, PSA 73.39, QED 0.28
Compound (SMILES): O=c1ccc(OCCCN2CCN(c3ccccc3F)CC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: SACUYQYCMVJGOF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H] ketanserin from 5-HT2A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 69.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 477.37, ALogP 4.27, HBA 6, HBD 0, PSA 50.6, QED 0.48
Compound (SMILES): COc1ccc([C@H]2[C@H](c3cccs3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: HNNKXKOZMNUTRV-PMACEKPBSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase-4 using CO2 as substrate preincubated for 10 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 444.53, ALogP 3.28, HBA 6, HBD 1, PSA 98.93, QED 0.59
Compound (SMILES): O=C(Nc1cccnc1)c1ccc(OC(F)F)c(OCC2CC2)c1
InChIKey: UZHICMGVAYPCLG-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human PDE3B using FAM-3',5'-cAMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.32, ALogP 3.72, HBA 4, HBD 1, PSA 60.45, QED 0.84
Compound (SMILES): C=CC(=O)Oc1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1Cl
InChIKey: VNLJSNCQCLDJHN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of full length recombinant human GST-tagged ERK2 expressed in Escherichia coli using Ser/Thr 03 as substrate after 1 hr by Z'-Lyte assay
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 451.91, ALogP 4.55, HBA 8, HBD 2, PSA 88.61, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nn3cc(-c4cccc([N+](=O)[O-])c4)nc3s2)cc1
InChIKey: DKRFYKHPXCLADG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human membrane bound carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 401.43, ALogP 2.68, HBA 8, HBD 1, PSA 133.49, QED 0.41
Compound (SMILES): NS(=O)(=O)c1cccc(Nc2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIKey: STXCPEAJNNAAMI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR using poly (Glu:Tyr) as substrate measured for 1.5 hrs by oregon green 488 dye-based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.5, ALogP 2.45, HBA 8, HBD 3, PSA 122.47, QED 0.55
Compound (SMILES): COc1cccc2[nH]c3c4ccncc4cc(C#N)c3c12
InChIKey: DSISPBFCWKLZEA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of GST-tagged human recombinant CLK1 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 273.3, ALogP 3.75, HBA 3, HBD 1, PSA 61.7, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nc3scc(-c4ccc(F)cc4)n3n2)cc1
InChIKey: JZHRRJZFYZXVCN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human membrane bound carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 374.42, ALogP 2.91, HBA 6, HBD 1, PSA 90.35, QED 0.6
Compound (SMILES): COc1ccc(OC)c([C@H]2[C@H](c3cccs3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: QKYLBJRXQYJQCW-PMACEKPBSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase-4 using CO2 as substrate preincubated for 10 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 43.1 nM (pChEMBL 7.369999885559082)
Descriptors: MW 444.53, ALogP 3.28, HBA 6, HBD 1, PSA 98.93, QED 0.59
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCCCCCCC(=O)NO)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: BVEOTPSLZBZHMW-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) after 5 hrs by SAMDI mass spectroscopic analysis
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 499.59, ALogP 2.68, HBA 7, HBD 4, PSA 156.41, QED 0.18
Compound (SMILES): C=CC(=O)Nc1ccccc1Oc1nc(Nc2cnn(C3CCOCC3)c2)ncc1Cl
InChIKey: WUOCHAVLTKNGCC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of full length recombinant human GST-tagged ERK2 expressed in Escherichia coli using Ser/Thr 03 as substrate after 1 hr by Z'-Lyte assay
Measurement: IC50 = 4620 nM (pChEMBL 5.329999923706055)
Descriptors: MW 440.89, ALogP 4.34, HBA 8, HBD 2, PSA 103.19, QED 0.53
Compound (SMILES): O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1cccc(Cl)c1
InChIKey: RACRRVYNDQJORI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H] ketanserin from 5-HT2A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 482.94, ALogP 4.81, HBA 7, HBD 0, PSA 73.39, QED 0.35
Compound (SMILES): CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3ccccc3)ncc21
InChIKey: XLFNLJYGUOLEJS-SFHVURJKSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of human recombinant full length His-tagged NUAK1 expressed in baculovirus expression system
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 386.45, ALogP 4.24, HBA 5, HBD 2, PSA 78.35, QED 0.7
Compound (SMILES): O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1cc(F)ccc1F
InChIKey: YGAQJVYCLILFBJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H] ketanserin from 5-HT2A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 484.48, ALogP 4.44, HBA 7, HBD 0, PSA 73.39, QED 0.36
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)CCCN)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: PVXYYWORFYROCX-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of 10mer-Thr-FAM probe binding to human WDR5 after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 553.08, ALogP 4.72, HBA 6, HBD 4, PSA 116.72, QED 0.3
Compound (SMILES): COc1ccc(-c2cn3nc(-c4ccc(S(N)(=O)=O)cc4)sc3n2)cc1
InChIKey: XOROYJAKDAWFBF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human membrane bound carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 386.46, ALogP 2.78, HBA 7, HBD 1, PSA 99.58, QED 0.58
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)O)c(C)n2Cc1ccc(-c2cn(CCCCCCC(=O)NO)nn2)cc1
InChIKey: XKWIJYQQFHISGK-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) after 5 hrs by SAMDI mass spectroscopic analysis
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 519.6, ALogP 4.35, HBA 8, HBD 3, PSA 131.5, QED 0.14
Compound (SMILES): O=c1ccc(OCCCN2CCN(c3csc4ccccc34)CC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: WFPKZCSWKHZBMW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H] ketanserin from 5-HT2A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 81.2 nM (pChEMBL 7.090000152587891)
Descriptors: MW 515.47, ALogP 5.35, HBA 7, HBD 0, PSA 50.6, QED 0.31
Compound (SMILES): COC(=O)Cc1c(C)n(Cc2ccc(-c3cn(CCCCCC(=O)NO)nn3)cc2)c2ccc(OC)cc12
InChIKey: SIPXZVBYDZYCJQ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) after 5 hrs by SAMDI mass spectroscopic analysis
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 519.6, ALogP 4.05, HBA 9, HBD 2, PSA 120.5, QED 0.13
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nn3cc(-c4ccc(F)cc4)nc3s2)cc1
InChIKey: FHGVCKLKQFMGFY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human membrane bound carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 374.42, ALogP 2.91, HBA 6, HBD 1, PSA 90.35, QED 0.6
Compound (SMILES): C=CC(=O)Oc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1Cl
InChIKey: YEUSGXFRXSLYPA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of full length recombinant human GST-tagged ERK2 expressed in Escherichia coli using Ser/Thr 03 as substrate after 1 hr by Z'-Lyte assay
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 464.96, ALogP 4.46, HBA 8, HBD 2, PSA 82.62, QED 0.3
Compound (SMILES): COc1ccc2c(/C(C#N)=C/c3cccnc3)c[nH]c2n1
InChIKey: NJETXHOGHMMTEB-KPKJPENVSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of GST-tagged human recombinant CLK1 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 276.3, ALogP 3.03, HBA 4, HBD 1, PSA 74.59, QED 0.75
Compound (SMILES): Cc1ccc(-c2cn3nc(-c4ccc(S(N)(=O)=O)cc4)sc3n2)cc1
InChIKey: SBSAHJVUNNJJHO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human membrane bound carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 370.46, ALogP 3.08, HBA 6, HBD 1, PSA 90.35, QED 0.6
Compound (SMILES): O=c1ccc(OCCCN2CCN(Cc3ccccc3)CC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: RWHYEHYPRKFBDK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H] ketanserin from 5-HT2A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 473.4, ALogP 4.13, HBA 6, HBD 0, PSA 50.6, QED 0.46
Compound (SMILES): COc1ccc2c(c1)[nH]c1c3c(OC)cncc3cc(C(N)=O)c21
InChIKey: XVSFEEKLBPRHRF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of GST-tagged human recombinant CLK1 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 321.34, ALogP 2.99, HBA 4, HBD 2, PSA 90.23, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nc3scc(-c4cccc([N+](=O)[O-])c4)n3n2)cc1
InChIKey: JYTIIKDIKWQAHS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human membrane bound carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 401.43, ALogP 2.68, HBA 8, HBD 1, PSA 133.49, QED 0.41
Compound (SMILES): COc1ccc([C@H]2[C@H](c3ccccc3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: VFHKIABQXHFFPR-VXKWHMMOSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase-4 using CO2 as substrate preincubated for 10 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 34.7 nM (pChEMBL 7.460000038146973)
Descriptors: MW 438.51, ALogP 3.22, HBA 5, HBD 1, PSA 98.93, QED 0.6
Compound (SMILES): COc1ccc(F)c(-c2ccc(C3CCc4ccc([C@@H](CC(=O)O)C5CC5)cc4O3)cc2C(OC)C2CC2)c1
InChIKey: KZKWCIQVXAKUIX-WZWQRFCSSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed as IP1 accumulation measured after 60 mins by HTRF assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 530.64, ALogP 7.63, HBA 4, HBD 1, PSA 64.99, QED 0.29
Compound (SMILES): C=CC(=O)Oc1ccccc1Nc1nc(Nc2cccc(N3CCOCC3)c2)ncc1Cl
InChIKey: NGMAFXVXLJNKNC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of full length recombinant human GST-tagged ERK2 expressed in Escherichia coli using Ser/Thr 03 as substrate after 1 hr by Z'-Lyte assay
Measurement: IC50 = 736 nM (pChEMBL 6.130000114440918)
Descriptors: MW 451.91, ALogP 4.55, HBA 8, HBD 2, PSA 88.61, QED 0.31
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)cccc21
InChIKey: DHTIEPUWNIRXPY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE preincubated for 5 mins followed by butyrylthiocholine iodide substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 579.77, ALogP 5.93, HBA 7, HBD 1, PSA 70.47, QED 0.23
Compound (SMILES): COc1ccc(N2CCN(CCCOc3ccc(=O)n(-c4ccc(Cl)c(Cl)c4)n3)CC2)cc1
InChIKey: IDVFLIWLLOAZQZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H] ketanserin from 5-HT2A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 489.4, ALogP 4.14, HBA 7, HBD 0, PSA 59.83, QED 0.44
Compound (SMILES): COc1cccc2c1[nH]c1c3ccncc3cc(C(N)=O)c21
InChIKey: GQBQUBULFDQKBM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of GST-tagged human recombinant CLK1 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 291.31, ALogP 2.98, HBA 3, HBD 2, PSA 81, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nn3cc(-c4cccc(Br)c4)nc3s2)cc1
InChIKey: CMBCEUZWYBBPAF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human membrane bound carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 435.33, ALogP 3.53, HBA 6, HBD 1, PSA 90.35, QED 0.53
Compound (SMILES): C=CC(=O)Nc1ccccc1Oc1nc(Nc2cnn(C(F)F)c2)ncc1Cl
InChIKey: JDBLJGQEXWERKN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of full length recombinant human GST-tagged ERK2 expressed in Escherichia coli using Ser/Thr 03 as substrate after 1 hr by Z'-Lyte assay
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 406.78, ALogP 4.38, HBA 7, HBD 2, PSA 93.96, QED 0.57
Compound (SMILES): O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1ccccc1Cl
InChIKey: UPBAPPUQVHJHCB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H] ketanserin from 5-HT2A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 482.94, ALogP 4.81, HBA 7, HBD 0, PSA 73.39, QED 0.35
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCCCCCCNc4c5c(nc6ccccc46)CCCC5)CC3)cccc21
InChIKey: QVCWJIWRPGTNSS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE preincubated for 5 mins followed by butyrylthiocholine iodide substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 635.88, ALogP 7.49, HBA 7, HBD 1, PSA 70.47, QED 0.14
Compound (SMILES): COc1cc([C@H]2[C@H](c3cccs3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC
InChIKey: NVTFNOJXPJWMLH-PMACEKPBSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase-4 using CO2 as substrate preincubated for 10 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 474.56, ALogP 3.29, HBA 7, HBD 1, PSA 108.16, QED 0.53
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCCCCNCc4ccccc4)CC3)cccc21
InChIKey: CWITYEQBZKMPKP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE preincubated for 5 mins followed by butyrylthiocholine iodide substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 1673 nM (pChEMBL 5.78000020980835)
Descriptors: MW 516.71, ALogP 4.96, HBA 6, HBD 1, PSA 57.58, QED 0.29
Compound (SMILES): COc1ccc(-c2csc3nc(-c4ccc(S(N)(=O)=O)cc4)nn23)cc1
InChIKey: RHIHLJRYWPATPR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human membrane bound carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 386.46, ALogP 2.78, HBA 7, HBD 1, PSA 99.58, QED 0.58
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)C4CCNCC4)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: CZWZZEUKNASAHM-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of 10mer-Thr-FAM probe binding to human WDR5 after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 579.12, ALogP 4.98, HBA 6, HBD 4, PSA 102.73, QED 0.31
Compound (SMILES): O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1ccc(F)cc1F
InChIKey: OORCDDHVHSZICM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H] ketanserin from 5-HT2A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 484.48, ALogP 4.44, HBA 7, HBD 0, PSA 73.39, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nn3cc(-c4ccc([N+](=O)[O-])cc4)nc3s2)cc1
InChIKey: RKKVZDFFTSEMRB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human membrane bound carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 401.43, ALogP 2.68, HBA 8, HBD 1, PSA 133.49, QED 0.41
Compound (SMILES): COc1ccc([C@H]2[C@H](c3ccccc3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c(OC)c1OC
InChIKey: HHWYFTNQJISJLG-SFTDATJTSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase-4 using CO2 as substrate preincubated for 10 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 34.7 nM (pChEMBL 7.460000038146973)
Descriptors: MW 468.53, ALogP 3.23, HBA 6, HBD 1, PSA 108.16, QED 0.53
Compound (SMILES): COc1ccc2[nH]cc(/C(C#N)=C(\N)c3cccnc3)c2c1
InChIKey: LUUWOTXLVLEYTC-VKAVYKQESA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of GST-tagged human recombinant CLK1 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 290.33, ALogP 2.92, HBA 4, HBD 2, PSA 87.72, QED 0.73
Compound (SMILES): O=C(Nc1ccccc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1
InChIKey: FXJNCIZGQFVQLF-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A using FAM-3',5'-cAMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.78, ALogP 4.98, HBA 3, HBD 1, PSA 47.56, QED 0.75
Compound (SMILES): COc1ccc(OC)c([C@H]2[C@H](c3ccccc3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: GJEOIPWOOVXMSD-VXKWHMMOSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase-4 using CO2 as substrate preincubated for 10 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 438.51, ALogP 3.22, HBA 5, HBD 1, PSA 98.93, QED 0.6
Compound (SMILES): NC(=O)c1ccc2occ(N3CCN(CCCOc4ccc(=O)n(-c5ccc(Cl)c(Cl)c5)n4)CC3)c2c1
InChIKey: HLUAULUWRFMZCS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H] ketanserin from 5-HT2A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 542.42, ALogP 3.98, HBA 8, HBD 1, PSA 106.83, QED 0.34
Compound (SMILES): COc1ccc2c(c1)[nH]c1c3c(OC)cncc3cc(C#N)c21
InChIKey: WAJNOEPHTZIWTO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of GST-tagged human recombinant CLK1 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 303.32, ALogP 3.76, HBA 4, HBD 1, PSA 70.93, QED 0.61
Compound (SMILES): C=CC(=O)Nc1ccccc1Oc1nc(Nc2cnn(CCOC)c2)ncc1Cl
InChIKey: ORBLOJJZDLUQDF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of full length recombinant human GST-tagged ERK2 expressed in Escherichia coli using Ser/Thr 03 as substrate after 1 hr by Z'-Lyte assay
Measurement: IC50 = 90.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 414.85, ALogP 3.63, HBA 8, HBD 2, PSA 103.19, QED 0.52
Compound (SMILES): COc1ccc2c(c1)[nH]c1c3ccncc3cc(CN(C)C)c21
InChIKey: SGHCQHPUOFFGKX-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of GST-tagged human recombinant CLK1 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 305.38, ALogP 3.94, HBA 3, HBD 1, PSA 41.15, QED 0.62
Compound (SMILES): O=C(Nc1ccccc1-c1nnn(-c2ccccc2)n1)c1cccc([N+](=O)[O-])c1
InChIKey: IEIQBMNYLHNEDD-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780/ADR cells assessed as reduction in calcien-AM efflux preincubated for 30 mins followed by calcien-AM addition measured immediately at 60 sec time interval for 60 mins by fluorescence assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 386.37, ALogP 3.49, HBA 7, HBD 1, PSA 115.84, QED 0.41
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCCCCNc4c5c(nc6ccccc46)CCCC5)CC3)cccc21
InChIKey: QVMOLXHRHHMTTI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE preincubated for 5 mins followed by butyrylthiocholine iodide substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 607.82, ALogP 6.71, HBA 7, HBD 1, PSA 70.47, QED 0.18
Compound (SMILES): COc1ccc2c(c1)[nH]c1c3ccncc3cc(C(N)=O)c21
InChIKey: MWBWBNKXYNJCMP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of GST-tagged human recombinant CLK1 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 291.31, ALogP 2.98, HBA 3, HBD 2, PSA 81, QED 0.6
Compound (SMILES): O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1ccc(F)cc1
InChIKey: XMQBHZYQXIXODK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H] ketanserin from 5-HT2A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 466.49, ALogP 4.3, HBA 7, HBD 0, PSA 73.39, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nn3cc(-c4ccc(-c5ccccc5)cc4)nc3s2)cc1
InChIKey: ZJXLZMFNWAACEX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human membrane bound carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 432.53, ALogP 4.44, HBA 6, HBD 1, PSA 90.35, QED 0.45
Compound (SMILES): O=c1ccc(OCCCN2CCN(c3ccccc3Cl)CC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: UMPJCGFVNPSWNW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H] ketanserin from 5-HT2A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 493.82, ALogP 4.78, HBA 6, HBD 0, PSA 50.6, QED 0.44