lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(-c2ccn3nc(N)c(C(=O)N[C@H]4CCOC4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: RIBLFBUFUDRICQ-KSSFIOAISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) in rhMPC1 stimulated human THP-1 cells assessed as reduction in Akt phosphorylation level at Ser473 residue preincubated for 60 mins followed by rhMCP-1 stimulation and measured after 2 mins by AlphaLisa assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 460.54, ALogP 2.56, HBA 7, HBD 2, PSA 114.85, QED 0.6
Compound (SMILES): CCOc1cc(N(CC(=O)O)S(=O)(=O)c2ccc(OC)cc2)ccc1N(CC(=O)O)S(=O)(=O)c1ccc(OC)cc1
InChIKey: AFTBEIXKYKKIPM-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) expressed in Escherichia coli BL21 codon plus cells by isothermal titration calorimetry
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 608.65, ALogP 2.66, HBA 9, HBD 2, PSA 177.05, QED 0.27
Compound (SMILES): CCCCCCCCCC[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: OMRHAMJXOJCJAO-KBUPBQIOSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human GCase assessed as reduction of 4-methylumbelliferone liberation using 4-methylumbelliferyl-beta-glucopyranoside as substrate preincubated with enzyme for 45 mins followed by substrate addition and measured after 30 mins by fluorescence spectrophotometry
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 273.42, ALogP 1.57, HBA 4, HBD 4, PSA 72.72, QED 0.46
Compound (SMILES): C=CC(=O)N1CCC(CNc2ncnc3[nH]cc(C(=O)NCCOc4ccccc4)c23)CC1
InChIKey: SYHZMBXKUAGSAB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) measured by ADP-Glo assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 448.53, ALogP 2.6, HBA 6, HBD 3, PSA 112.24, QED 0.34
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccc2ccccc2c1)C(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCCNC1=O
InChIKey: VUMQTHGFOAZOLH-GKXKVECMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) cells assessed as change in relative fluorescence unit using MCA-TSAVLQSGFRK(DNP)M as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate reader based FRET assay
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 536.67, ALogP 2.73, HBA 5, HBD 4, PSA 133.47, QED 0.31
Compound (SMILES): C[C@H](Nc1ncnc2[nH]cnc12)c1nn(-c2cccnc2)c2cc(Cl)ccc12
InChIKey: QVOCNQLAMBTWCZ-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 390.84, ALogP 3.91, HBA 7, HBD 2, PSA 97.2, QED 0.48
Compound (SMILES): O=C(C[C@@H](CN1CCCC(F)(F)C1)NC(=O)c1cc(-c2ccccc2C(F)(F)F)n(C2CCCC2)n1)NC1CCC1
InChIKey: WVXPEKAVEYHVJE-FQEVSTJZSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells co-expressing Galphaq16 assessed as stimulation of Ca2+ mobilization measured at 1 sec interval for 90 sec by fluorescent Calcium 5-dye based FLIPR-calcium mobilization assay
Measurement: EC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 581.63, ALogP 5.57, HBA 5, HBD 2, PSA 79.26, QED 0.38
Compound (SMILES): CC(C)[C@@H](CC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: XOGCOHICXHZUBW-VSGBNLITSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to human recombinant CA4 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 579.72, ALogP 3.76, HBA 6, HBD 3, PSA 144.66, QED 0.27
Compound (SMILES): Cc1cc(Oc2ccc(Cn3nc4ccc(Cl)cc4c3C(=O)NS(=O)(=O)c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)cc2)cc(C)c1Cl
InChIKey: PTTXZMMLBRDDBP-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of MCL-1 (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 710.6, ALogP 6.66, HBA 10, HBD 1, PSA 145.9, QED 0.13
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CSCc2cccc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: YBWGYSWBATYFBD-RQTVHLMQSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in HEK293 cells assessed as maximal intracellular cAMP accumulation by fluorescence based analysis
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1107.38
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H](NC(=O)CN)CSCc2cccc(n2)CSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: JXNLDHOMBNHQLT-INDSUJOGSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of C-terminal poly-His-tagged human recombinant KLK5 (30 to 293 residues) transfected in CHO cells assessed as inhibition constant using Boc-VPR-AMC as fluorogenic substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 956.12, ALogP -2.85, HBA 14, HBD 14, PSA 391.82, QED 0.05
Compound (SMILES): O=C(c1cccc(O)c1)N1CCC(Cc2cccc(Oc3ccccn3)c2)CC1
InChIKey: DPVDZJYGQWZYEY-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenylacetate as substrate incubated for 30 mins by microplate reader method
Measurement: IC50 = 139.3 nM (pChEMBL 6.860000133514404)
Descriptors: MW 388.47, ALogP 4.67, HBA 4, HBD 1, PSA 62.66, QED 0.69
Compound (SMILES): O=C(Nc1nc2cccc(C3CCC4(CC3)CN(C(=O)C3(F)CC3)C4)n2n1)C1CC1
InChIKey: SQYLALYCIXZGJX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 using MGEEPLYWSFPAKKK as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 411.48, ALogP 3.07, HBA 5, HBD 1, PSA 79.6, QED 0.84
Compound (SMILES): O=C1CN(C(=O)COc2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)CCN1
InChIKey: REDQGLKQCLVCHT-UHFFFAOYSA-N
Target: Sodium channel protein type 7 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q01118
Assay: Inhibition of recombinant human Nav 1.7 expressed in HEK293F cells incubated for 3 mins by FRET based membrane potential assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 446.39, ALogP 2.78, HBA 6, HBD 1, PSA 93.65, QED 0.65
Compound (SMILES): COCCCn1cc(CN(C(=O)C2CNCCO2)C2CC2)c2ccccc21
InChIKey: OHELVELDNLQVJI-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Nma-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-Dnp substrate incubated for 1 hr by FRET
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 371.48, ALogP 2.16, HBA 5, HBD 1, PSA 55.73, QED 0.72
Compound (SMILES): COc1ccc2ncc(F)c(CCCN3CCN(CCSc4cccs4)C[C@@H]3C(=O)NC(=O)CC(=O)O)c2c1
InChIKey: AOHJSWALDXOKIW-HSZRJFAPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by fluorescence polarization assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 574.7, ALogP 3.27, HBA 9, HBD 2, PSA 112.07, QED 0.25
Compound (SMILES): Cc1ccc(CO[C@H]2CCCN(Cc3ccc(Cl)c(Cl)c3)C2)cc1
InChIKey: OPGGUAJNIXSHON-SFHVURJKSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293 cell membrane by competitive inhibition based analysis
Measurement: Ki = 1392.2 nM (pChEMBL 5.860000133514404)
Descriptors: MW 364.32, ALogP 5.48, HBA 2, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): COc1ccc(-c2nnc(N[C@@H]3C(=O)NC[C@H]3c3c(F)cc(OC)cc3F)o2)cc1
InChIKey: FEQKQUWWXQCLHI-GUYCJALGSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 overexpressing CHO cells assessed as reduction in intracellular cAMP level incubated for 30 mins by HTRF assay
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 416.38, ALogP 2.73, HBA 7, HBD 2, PSA 98.51, QED 0.64
Compound (SMILES): CCN(CC)CCCCCCn1nc(-c2ccccc2O)ccc1=O
InChIKey: DQELSKUXFFZROG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 343.47, ALogP 3.52, HBA 5, HBD 1, PSA 58.36, QED 0.67
Compound (SMILES): COc1ccc(CN2C[C@H](O)[C@@](CC(C)C)(c3ccc(S(C)(=O)=O)cc3)C2=O)cc1
InChIKey: PUEJVJCOYXTIJG-JTHBVZDNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli BL21 DE3 assessed as cleavage of fluorogenic substrate using EDANS-RESGIFLETSKR-DABCYL preincubated for 15 mins with compound followed by substrate addition and measured after 60 mins by microplate reader analysis
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 431.55, ALogP 2.79, HBA 5, HBD 1, PSA 83.91, QED 0.73
Compound (SMILES): O=C1O[C@]2(CCN(C(=O)C3(c4ccc(-c5cccnc5)cc4)CC3)C2)c2ccccc21
InChIKey: ODEMMTMEZCAYRR-SANMLTNESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 410.47, ALogP 4.08, HBA 4, HBD 0, PSA 59.5, QED 0.61
Compound (SMILES): N#Cc1ccc(Nc2cnccc2Sc2cccc([N+](=O)[O-])c2CC(=O)[O-])c2ccccc12.[Na+]
InChIKey: UUIZIUJQJYVWIS-UHFFFAOYSA-M
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin)-mediated 14C-uric acid uptake expressed in HEK293 cells using 14C-uric acid as substrate preincubated for 30 mins followed by substrate addition and measured after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 456.48, ALogP 5.54, HBA 7, HBD 2, PSA 129.15, QED 0.27
Compound (SMILES): O=C(O)c1cc(O)n(-c2cccc(C(F)(F)F)c2)n1
InChIKey: VBTBURGKMCKOJC-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of human recombinant ALKBH5 (66 to 292 residues) expressed in Escherichia coli BL21 (DE3) cells using FAM-labeled ssRNA (5'-CUCGAUACG(m^6A) UCCGGUCAAA-3') as substrate incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 272.18, ALogP 2.29, HBA 4, HBD 2, PSA 75.35, QED 0.88
Compound (SMILES): O=C1NC=C(c2ccc3ccn(Cc4ccccc4)c3c2)C2C=CNC12
InChIKey: QUEYEQJAHGGLJE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged full length recombinant BRD4 (unknown origin) (21 to 153 residues) using SGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK(Biotin)-OH as substrate measured after 1 hr by HTRF assay
Measurement: IC50 = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 341.41, ALogP 3.26, HBA 3, HBD 2, PSA 46.06, QED 0.77
Compound (SMILES): OCc1cn(-c2ccc3c(c2)OCCO3)nn1
InChIKey: FRSRKIWOFXINSV-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 233.23, ALogP 0.53, HBA 6, HBD 1, PSA 69.4, QED 0.82
Compound (SMILES): CCCN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: DRPLAOXTIXKDEC-UOYPZJKHSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of SMYD3 (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 409.45, ALogP -1.46, HBA 11, HBD 5, PSA 185.87, QED 0.33
Compound (SMILES): N#CCc1c[nH]c2cc(Br)c(Br)cc12
InChIKey: IBHIVCKQKQCHPQ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Negative allosteric modulation activity at CK2alpha (unknown origin) assessed as inhibition of CK2alpha
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 313.98, ALogP 3.76, HBA 1, HBD 1, PSA 39.58, QED 0.86
Compound (SMILES): O=C1Cc2cc(O)ccc2N1c1c(Cl)cccc1Cl
InChIKey: RPECVEMYMBMRRZ-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]NCS-382 from CaMK2alpha in rat brain cerebral cortex membrane homogenates assessed as inhibition constant measured after 60 mins by TopCount scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 294.14, ALogP 3.92, HBA 2, HBD 1, PSA 40.54, QED 0.87
Compound (SMILES): CC(C)(O)CNS(=O)(=O)c1ccc(-c2ccnc3[nH]ccc23)cc1
InChIKey: SFDUNPSOWZSVMT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PY6
Assay: Inhibition of human recombinant NEK1 (1 to 505 residues) using ULight-p70 S6K peptide as substrate incubated for 30 mins by LANCE Ultra TR-FRET assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 345.42, ALogP 2.28, HBA 4, HBD 3, PSA 95.08, QED 0.66
Compound (SMILES): COc1cccc(-n2cc(-c3ccc(N4CCS(=O)(=O)CC4)cc3)c([C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)n2)c1
InChIKey: FRTVYUWXXPWHDE-KAYWLYCHSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human Cathepsin K
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 573.72, ALogP 4.23, HBA 8, HBD 1, PSA 117.32, QED 0.45
Compound (SMILES): O=C(N1CCCCCC1)C1(c2ccc(Cl)cc2)CCC1
InChIKey: LRQNZYLUVYAHBZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin)
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 291.82, ALogP 4.16, HBA 1, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): O=C(CCc1cccc(-c2cnc3[nH]ccc3c2)c1)Nc1ccc(NCCN2CCOCC2)c(C(F)(F)F)c1
InChIKey: UJIDSDYDUZUTLL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) incubated in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 64.5 nM (pChEMBL 7.190000057220459)
Descriptors: MW 537.59, ALogP 5.56, HBA 5, HBD 3, PSA 82.28, QED 0.26
Compound (SMILES): CCNc1ccc(-c2cccc3c2CC(CO)c2c(-c4ccc(Br)cc4)ccc(O)c2-3)nc1
InChIKey: KSRJOIIPUNWUFN-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KNSTLQSGLRKE-Edan as substrate incubated for 30 mins and measured by FRET assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 501.42, ALogP 6.61, HBA 4, HBD 3, PSA 65.38, QED 0.29
Compound (SMILES): COc1ccc(-c2ccc3[nH]c4nccc(/C=C/c5ccccc5)c4c3c2)cc1
InChIKey: UOACLEDRUIIESO-BQYQJAHWSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant GST-tagged ALK L1196M mutant (1064 to 1427 residues) (unknown origin) expressed in Sf9 cells using TMB peptide as substrate preincubated for 10 mins followed by ATP addition and measured after 15 mins by ELISA analysis
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 376.46, ALogP 6.56, HBA 2, HBD 1, PSA 37.91, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3cc4ccccc4cc3c2)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
InChIKey: WJZRVTHUECQQTM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of wild type N-terminal GST tagged BLK (unknown origin) (1 to 505 residues) expressed in sf21 insect cell using TK as substrate incubated for 50 mins in presence of ATP by HTRF assay
Measurement: IC50 = 181.6 nM (pChEMBL 6.739999771118164)
Descriptors: MW 538.61, ALogP 6.92, HBA 6, HBD 4, PSA 122.03, QED 0.13
Compound (SMILES): Cc1c(-c2cnn(C)c2)nnc(N2CCC(NC(=O)Nc3ccc(Oc4nc(NC5CCOCC5)ncc4Cl)cc3)CC2)c1C
InChIKey: UAHVYJLPWRAFAS-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of SMO in mouse 3T3/HH FlashII-7 cells incubated for 36 hrs in presence of SHH by Gli-luciferase reporter assay
Measurement: IC50 = 409.2 nM (pChEMBL 6.389999866485596)
Descriptors: MW 633.16, ALogP 5.11, HBA 11, HBD 3, PSA 144.24, QED 0.24
Compound (SMILES): CCn1c(Br)nc2c(NCCc3ccccc3)cc(N)cc21
InChIKey: WVAMXXSOZXMUOF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor expressed in CHO cells measured by radioligand binding assay
Measurement: Ki = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 359.27, ALogP 4.06, HBA 4, HBD 2, PSA 55.87, QED 0.68
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4Oc4cccc(Br)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LVIKZWXKFIGZQJ-SLHDEKGNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins by LANCE ultra assay
Measurement: EC50 = 0.2399 nM (pChEMBL 9.619999885559082)
Descriptors: MW 547.41, ALogP 1.76, HBA 10, HBD 4, PSA 143.65, QED 0.35
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2N)cc1
InChIKey: YTAMGIWDCVLZAA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Anti-androgenic activity at androgen receptor (unknown origin) expressed in HEK293 cells by BRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 599.64, ALogP 7, HBA 5, HBD 2, PSA 102.46, QED 0.19
Compound (SMILES): C=CC(=O)N1CCCC(n2nc(-c3ccc4ccccc4c3)c3c(N)ncnc32)C1
InChIKey: UTTWFQUHUQLZGF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin)
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 398.47, ALogP 3.58, HBA 6, HBD 1, PSA 89.93, QED 0.53
Compound (SMILES): CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](OC(=O)CCCCCn4cc(CCCC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCCCNC(=O)CNC(=O)[C@@H]5CCCN5C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc5ccccc5)NC(=O)[C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]5CCCN5C(=O)[C@H](Cc5ccc(-c6ccccc6C(F)(F)F)cc5)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc5ccc(N)cc5)NC(=O)CN5CCNCC5)C5CCCCC5)NC(=O)CNC(=O)[C@@H]5CCCN5C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc5ccccc5)NC(=O)[C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]5CCCN5C(=O)[C@H](Cc5ccc(-c6ccccc6C(F)(F)F)cc5)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc5ccc(N)cc5)NC(=O)CN5CCNCC5)C5CCCCC5)C(N)=O)nn4)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
InChIKey: MFGXQAYICRLKBC-DNSPUKRQSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EPHA2 (unknown origin) by DELFIA assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 4899.61
Compound (SMILES): COC(=O)C1CN(Cc2ccc(C3=NOC(c4ccccn4)C3)cc2)C1
InChIKey: MWUKKCYKRLZBDN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 351.41, ALogP 2.55, HBA 6, HBD 0, PSA 64.02, QED 0.77
Compound (SMILES): CC(=O)[C@@H]1Cc2cc3ccc(=O)oc3cc2O1
InChIKey: SFPYWYBZNZWIPO-JTQLQIEISA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase in virus infected human C8166 cells assessed as reduction in virus-induced cytopathic effect by MTT assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 230.22, ALogP 1.69, HBA 4, HBD 0, PSA 56.51, QED 0.7
Compound (SMILES): Cc1cnc(Nc2ccc(F)c(C(F)(F)F)c2)nc1Nc1ccc2oc(=O)[nH]c2c1
InChIKey: HOEWEBRVZCXJLP-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/JAK3 in human primary T-cells assessed as reduction of IL-2 stimulated STAT5 phosphorylation preincubated for 1 hr followed by IL-2 stimulation for 15 mins by FACS method
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 419.34, ALogP 4.86, HBA 6, HBD 3, PSA 95.84, QED 0.41
Compound (SMILES): Cn1c(=O)c2c(c3cc(Nc4ccnc(Cl)c4C#N)ccc31)NC(C1CC1)CCO2
InChIKey: YYUZEYWEXPZHOG-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of human C-terminal nanoLuc-tagged BCL6 expressed in HEK293T cells co-expressing HaloTagged-SMRT using NanoBRET furimazine as substrate incubated for 6 hrs by NanoBRET assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 421.89, ALogP 4.18, HBA 7, HBD 2, PSA 91.97, QED 0.62
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)COCCOCCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)NCCOCCOCC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@@H]1CSCC(=O)CSC[C@H](NC(=O)CN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N1)C(=O)NCC(N)=O
InChIKey: FYWPIBWNEIANCT-BZHUYTBPSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of C-terminal poly-His-tagged human recombinant KLK5 (30 to 293 residues) transfected in CHO cells assessed as inhibition constant using Boc-VPR-AMC as fluorogenic substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 3080.44
Compound (SMILES): Nc1nc(NCCc2ccc(O)cc2)nc(Nc2nc(-c3ccc(F)cc3)cs2)n1
InChIKey: WZTQLJTYRDRDJZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor expressed in HEK293 cells measured by radioligand based assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 423.48, ALogP 3.82, HBA 9, HBD 4, PSA 121.87, QED 0.35
Compound (SMILES): N#Cc1ccc(C[C@H](NC(=O)Nc2ccc(F)cc2)C(=O)N2CCC(F)(F)CC2)cc1
InChIKey: DQABMMOUZFMXEW-IBGZPJMESA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 transfected in human HL-60 cells assessed as increase in calcium mobilization measured every 5 seconds for 240 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 430.43, ALogP 3.69, HBA 3, HBD 2, PSA 85.23, QED 0.76
Compound (SMILES): N#Cc1cc(-c2ccc(/C=N/NC(N)=S)o2)ccc1O
InChIKey: HCURYSQJGREHOP-FRKPEAEDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease using DABCYL-KTSAVLQSGFRKM-E(EDANS)-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins
Measurement: IC50 = 4140 nM (pChEMBL 5.380000114440918)
Descriptors: MW 286.32, ALogP 1.69, HBA 5, HBD 3, PSA 107.57, QED 0.45
Compound (SMILES): Cc1nc(NC(=O)C(C)C)sc1C(=O)NC[C@H](C(=O)N[C@@H]1C(=O)N2CCCN2Cc2ccccc21)C(F)(F)F
InChIKey: NXSHQSVUICWYDD-MSOLQXFVSA-N
Target: Signal peptide peptidase-like 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT8
Assay: Inhibition of human SPPL2A expressed in human U2OS cells assessed as nuclear mask transferring to EGFP channel using EGFP-labeled TNFalpha (aa1-76) NTF as substrate and measured after 24 hrs by Hoechst staining based translocation assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 566.61, ALogP 2.77, HBA 7, HBD 3, PSA 123.74, QED 0.47
Compound (SMILES): CCN(c1cc(-c2ccc(N3CCN(C)CC3)cc2)cc(C(=O)NCc2c3c(c(C)[nH]c2=O)CCCC3)c1C)C1CCOCC1
InChIKey: ZDSWQEAIASOXHE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild-type EZH2 (unknown origin) by AlphaLisa assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 611.83, ALogP 5.22, HBA 6, HBD 2, PSA 80.91, QED 0.36
Compound (SMILES): Fc1ccc2c(CNCC3(N4CCC(F)C4)COC3)c[nH]c2c1
InChIKey: XAKCEAXCSWHTFO-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (unknown origin)
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 321.37, ALogP 2.21, HBA 3, HBD 2, PSA 40.29, QED 0.89
Compound (SMILES): CCCc1cc(=O)[nH]c(SCC(=O)c2ccc3c(c2)CCCC(=O)N3)n1
InChIKey: WVRKQDZPZOUPNW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant AKR1C1 transfected in Escherichia coli BL21 (DE3) pLysS competent cells assessed as inhibition of NADP+ dependent oxidation of S-tetralol using S-tetralol as substrate incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 371.46, ALogP 2.97, HBA 5, HBD 2, PSA 91.92, QED 0.46
Compound (SMILES): Cc1ccc(OCC2CCCC2)cc1-c1cccc(COc2ccc(OCC(=O)O)c(F)c2)c1
InChIKey: WNMANIUVAWFMGY-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 expressed in CHO cells assessed as increase in calcium level measured by Fluo-4-AM staining based FLIPR assay
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 464.53, ALogP 6.41, HBA 4, HBD 1, PSA 64.99, QED 0.38
Compound (SMILES): O=C1CC(c2ccc(OC(=O)N3CCCC3)cc2)Oc2cc(OC(=O)N3CCCC3)cc(O)c21
InChIKey: FIWADZQTBYOIFS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine as substrate incubated for 15 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 466.49, ALogP 4.29, HBA 7, HBD 1, PSA 105.61, QED 0.72
Compound (SMILES): CCOc1cc(F)c(Cl)cc1C(=O)NCC(C)(C)CC(=O)Nc1c(COC)n2n(c1=O)-c1ccccc1CCC2
InChIKey: VYCOZEBCSAQCES-UHFFFAOYSA-N
Target: RuvB-like 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y265
Assay: Inhibition of full length recombinant His6 tagged human RUVBL1 expressed in Escherichia coli Rosetta cells incubated for 70 mins in presence of ATP by ATPase assay
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 573.07, ALogP 4.71, HBA 7, HBD 2, PSA 103.59, QED 0.37
Compound (SMILES): Cc1cc(-c2ccc(F)cc2)cc(C)c1Oc1cc(N)nc(Nc2ccc(C#N)cc2)n1
InChIKey: PQDFTMALVFUKPX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using oligo(dT)16 as primer measured after 40 mins by picogreen-dye based spectrofluorometric analysis
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 425.47, ALogP 5.89, HBA 6, HBD 2, PSA 96.85, QED 0.41
Compound (SMILES): CCOc1ccc(F)cc1NC(=O)c1ccccc1NS(=O)(=O)CC
InChIKey: PILABKLPSUWHPR-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Positive allosteric modulator activity at human MRGPRX1 expressed in HEK293 cells in presence of BAM8-22 by Fluo4-dye based FLIPR assay
Measurement: EC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 366.41, ALogP 3.24, HBA 4, HBD 2, PSA 84.5, QED 0.79
Compound (SMILES): Nc1n[nH]c2cc(-c3cn([C@@H]4CN[C@H](C(=O)Nc5ccc(Br)cc5)C4)nn3)ccc12
InChIKey: HBROJOMCQONOAW-YOEHRIQHSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 43.57 nM (pChEMBL 7.360000133514404)
Descriptors: MW 467.33, ALogP 2.71, HBA 7, HBD 4, PSA 126.54, QED 0.37
Compound (SMILES): NNC(=O)c1nc(-c2ccccc2)cc(-c2ccc(C(F)F)nc2)n1
InChIKey: BMFHRPBGJQAVLB-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Mus musculus
UniProt: E9Q6R7
Assay: Modulation of mouse Utrophin in mouse myoblast expressing LUmdx assessed as upregulation of utrophin mRNA expression incubated for 24 hrs by cell-based luciferase reporter assay
Measurement: EC50 = 8130 nM (pChEMBL 5.090000152587891)
Descriptors: MW 341.32, ALogP 2.75, HBA 5, HBD 2, PSA 93.79, QED 0.43
Compound (SMILES): O[C@@H](CN1[C@@H]2CC[C@H]1C[C@H](Cc1ccccc1)C2)c1ccc(F)cc1
InChIKey: QAFIVTCWEUXIBV-MVWVFHAYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 339.45, ALogP 4.34, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3[nH]c4cc(F)cc5c4c3CCNC5=O)cc2)CCN1
InChIKey: ORXLIHVWCSCXBW-CQSZACIVSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 using NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 392.48, ALogP 3.05, HBA 3, HBD 3, PSA 60.16, QED 0.64
Compound (SMILES): CCC[C@H]1N(C(=O)c2c(C(F)(F)F)ccnc2O)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OCCO)CC1
InChIKey: NJZSDCJQXKYUSL-NJHZRGNWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone as substrate in presence of NADPH
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 730.73, ALogP 5.83, HBA 9, HBD 2, PSA 115.67, QED 0.25
Compound (SMILES): O=C1[C@@H]2Cc3cc(O)c(O)cc3[C@@H](c3ccc(F)cc3)N2C(=O)N1c1cccc(C(F)(F)F)c1
InChIKey: OVHQQVOCLOEDEU-GHTZIAJQSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 channel transfected in HEK293 cells assessed as inhibition of calcium currents by Fluo-4 NW dye based fluorimetric assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 472.39, ALogP 4.74, HBA 4, HBD 2, PSA 81.08, QED 0.32
Compound (SMILES): COc1cc(OC(=O)OCc2ccccc2)c2c(c1)[C@H]1O[C@@H]1C[C@H](OC(=O)OCc1ccccc1)[C@H](OC(=O)OCc1ccccc1)C(=O)/C=C\C[C@H](C)OC2=O
InChIKey: OSIZAQRIXHIISO-CCQPKIFWSA-N
Target: Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: P49116
Assay: Inhibition of recombinant human N-terminal GST-tagged TAK1 (1 to 303 residues)/TAB1 (437 to end residues) expressed in baculovirus infected Sf9 insect cells using myelin basic protein as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by kinase-glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 780.78, ALogP 7.76, HBA 14, HBD 0, PSA 171.72, QED 0.07
Compound (SMILES): O=C(Nc1ccc2cc[nH]c2c1)[C@]12ON=C(c3cccnc3)[C@H]1[C@@H]1CC[C@H]2C1
InChIKey: HJFITLVIBDVAHP-KMZKHPOUSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in Chinese hamster V79 MZh cells using [14C]-deoxycorticosteron as substrate measured after 6 hrs by phosphoimager analysis
Measurement: IC50 = 2073 nM (pChEMBL 5.679999828338623)
Descriptors: MW 372.43, ALogP 3.72, HBA 4, HBD 2, PSA 79.37, QED 0.74
Compound (SMILES): CCC[C@H]1N(C(=O)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OCCO)CC1
InChIKey: YTVCTYXKBMNNEV-NEEKEDPPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone as substrate in presence of NADPH
Measurement: IC50 = 35100 nM (pChEMBL 4.460000038146973)
Descriptors: MW 714.73, ALogP 6.12, HBA 8, HBD 1, PSA 95.44, QED 0.25
Compound (SMILES): CC(C)Cn1cc(-c2ccnc3[nH]c(C4CCN(CC(=O)N(C)C)CC4)cc23)ccc1=O
InChIKey: WMDZMWWESGNOQH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins in the presence of 5 mM ATP by plate reader analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 435.57, ALogP 3.32, HBA 5, HBD 1, PSA 74.23, QED 0.64
Compound (SMILES): CC(C)c1cc(C(=O)N2CC[C@@H](NC(=O)Nc3ccccc3)C2)n[nH]1
InChIKey: LKMNAONVCKTISR-CQSZACIVSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin) incubated for 30 mins by HRTF assay
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 341.42, ALogP 2.57, HBA 3, HBD 3, PSA 90.12, QED 0.8
Compound (SMILES): O=C(NC1CC1)c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1
InChIKey: QOPGYGXQLNJRQI-UHFFFAOYSA-N
Target: Glycogen synthase kinase 3 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: O77344
Assay: Inhibition of Plasmodium falciparum GSK3 measured after 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 386.48, ALogP 4.99, HBA 5, HBD 2, PSA 66.91, QED 0.51
Compound (SMILES): O=C(/C=C\c1ccc(OC(F)(F)F)cc1)c1ccc(Br)c2cc(-c3ccc(F)cc3)oc12
InChIKey: ICROQBNUKGSVGS-BASWHVEKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 505.26, ALogP 7.8, HBA 3, HBD 0, PSA 39.44, QED 0.16
Compound (SMILES): CC1(C)Oc2cc(C3(CCCCCC#N)CCC3)cc(O)c2[C@@H]2CC(=O)CC[C@H]21
InChIKey: VKMKNDIXGCZXCH-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP-55,940 from CB1R in rat brain membranes measured by radioligand based competition binding assay
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 395.54, ALogP 5.91, HBA 4, HBD 1, PSA 70.32, QED 0.61
Compound (SMILES): COc1cccc(CNCc2c(C(=O)O)n(Cc3ccccc3F)c3cc(C(C)C)ccc23)c1
InChIKey: QKMZILGPZYBGFZ-UHFFFAOYSA-N
Target: 14-3-3 protein eta (SINGLE PROTEIN), Homo sapiens
UniProt: Q04917
Assay: Binding affinity to 14-3-3 eta (unknown origin) assessed as dissociation constant by biolayer interferometry assay
Measurement: Kd = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 460.55, ALogP 5.95, HBA 4, HBD 2, PSA 63.49, QED 0.32
Compound (SMILES): CC(C)(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: KAUPUNARRGILGQ-MYGLTJDJSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of eGFP fused SARS-CoV2 main protease transfected in HEK293T/17 cells incubated for 72 hrs by fluorescence based flow cytometry analysis
Measurement: EC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 530.67, ALogP 2.46, HBA 6, HBD 4, PSA 142.7, QED 0.32
Compound (SMILES): Nc1nc2cc(CC[C@@H]3C[C@H](n4ccc5c(N)ncnc54)[C@@H](O)[C@H]3O)ccc2cc1Br
InChIKey: DBSMLQTUDJVICQ-WEZQJLTASA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 483.37, ALogP 2.82, HBA 8, HBD 4, PSA 136.1, QED 0.35
Compound (SMILES): O=C(NCC1CCNCC1)c1nc2c(N3CCc4cc(F)ccc43)ncnc2s1
InChIKey: BTVOPBCDBRHMPF-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of Mnk2 (unknown origin)
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 412.49, ALogP 2.65, HBA 7, HBD 2, PSA 83.04, QED 0.69
Compound (SMILES): CO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@H]5OS(=O)(=O)[O-])[C@H](OC)[C@H]4O)[C@H](OS(=O)(=O)[O-])[C@H]3OS(=O)(=O)[O-])[C@H](OC)[C@H]2OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: ZYQXBSQOPFSOKJ-DVVAFNSXSA-B
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of coagulation factor Xa (unknown origin) using chromogenic substrate incubated for 7 min in presence of antithrombin by absorbance based assay
Measurement: IC50 = 94.7 nM (pChEMBL 7.019999980926514)
Descriptors: MW 1699.41
Compound (SMILES): COc1ccc(Cn2ccc3cc(C(=O)NO)ccc32)cc1
InChIKey: BQOSUTIJKDOCIO-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 296.33, ALogP 2.82, HBA 4, HBD 2, PSA 63.49, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cc2ccccc2[nH]1)C(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: BRIFXLOFHLLUBS-YDWJEQILSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of eGFP fused SARS-CoV2 main protease transfected in HEK293T/17 cells incubated for 72 hrs by fluorescence based flow cytometry analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.62, ALogP 1.66, HBA 5, HBD 5, PSA 149.26, QED 0.27
Compound (SMILES): COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1ncc(Cl)cc1C#N
InChIKey: DLOVVYIYYDQZJE-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-AFC as flurogenic substrate preincubated for 5 mins followed by substrate addition by fluorometer analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 502.96, ALogP 3.14, HBA 8, HBD 1, PSA 114.83, QED 0.38
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(OCCCCCC(=O)NO)cc3)nc12
InChIKey: UZDUZDYVDMAAGB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 derived from human HeLa cell nucleus
Measurement: IC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 382.42, ALogP 2.77, HBA 5, HBD 4, PSA 130.33, QED 0.26
Compound (SMILES): O=C1NC(=O)C(N2CCc3c(ncnc3Oc3ccccc3C(F)(F)F)C2)=C1Cl
InChIKey: PUIOJZZZIXOUEJ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 channel (unknown origin) expressed in HEK293 cells assessed as inhibition of EA-evoked Ca2+ entry by measuring reduction in intracellular Ca2+ level by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 424.77, ALogP 2.75, HBA 6, HBD 1, PSA 84.42, QED 0.76
Compound (SMILES): CC(C)/C=C(/C#N)C(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21
InChIKey: BESYWHDYQFWATR-QRRJMBGHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using peptide substrate in presence of ATP by caliper electrophoresis method
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 525.59, ALogP 5.1, HBA 8, HBD 1, PSA 122.95, QED 0.26
Compound (SMILES): CC(C)Oc1cc(F)ccc1Nc1ncnc2cc(C(=O)NCC3CCNCC3)n(C)c12
InChIKey: UUQZSFPVUKCRKO-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of Mnk2 (unknown origin)
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 440.52, ALogP 3.37, HBA 7, HBD 3, PSA 93.1, QED 0.52
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc([C@]2(C)O[C@@H]3N4[C@H](CO[C@H]42)O[C@@]3(C)c2cccc(NC(=O)c3ccccc3)c2)c1
InChIKey: PENNQVRJCWPIOY-VYKSXFOXSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO-K1 cells assessed as inhibition of orexin-A-induced increase in calcium mobilization preincubated for 15 mins followed orexin-A stimulation by Fura-2-AM dye based fluorescence assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 591.66, ALogP 5.7, HBA 7, HBD 2, PSA 98.36, QED 0.28
Compound (SMILES): O=C(CNc1ccc(F)c(F)c1)Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1
InChIKey: FHIIREMWPSHFRW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by DTNB-reagent based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 582.49, ALogP 6.77, HBA 8, HBD 3, PSA 114.2, QED 0.16
Compound (SMILES): CC(C)=CC1CC(C)(CCO)Oc2c1c(=O)n(C)c1cnccc21
InChIKey: RYOMNSONPQETPL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 (86 to 413 residues) (unknown origin) expressed in Escherichia coli BL21 using [3H-GMP] or [3H-AMP] as substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.41, ALogP 2.91, HBA 5, HBD 1, PSA 64.35, QED 0.88
Compound (SMILES): C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2[nH]cnc12
InChIKey: MUDKBIRSCQCUDX-MRVPVSSYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to human CXCR2 expressed in human U87 cells assessed as inhibition of CXCL8 AF647-binding incubated for 15 mins followed by addition of CXCL8 AF647 measured after 30 mins by flow cytometry analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 351.38, ALogP 2.72, HBA 6, HBD 3, PSA 86.72, QED 0.47
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1ccc2c(S(=O)(=O)c3cccc(OC)c3)c[nH]c2n1
InChIKey: PUAVPPLHNLIXNY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal GST tagged FGFR4 (unknown origin) expressed in baculovirus infected sf21 insect cells incubated for 2 hrs by HTRF analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 448.5, ALogP 4.27, HBA 6, HBD 3, PSA 113.18, QED 0.36
Compound (SMILES): N#Cc1cnc(N)s1
InChIKey: YJTBHWXNEMGNDC-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibition of recombinant Escherichia coli MurA assessed using UDP-N-acetylglucosamine as substrate preincubated for 30 mins in presence of 1 mM DTT followed by substrate addition and measured by malachite green based colorimetric assay
Measurement: IC50 = 218000 nM (pChEMBL 3.6600000858306885)
Descriptors: MW 125.16, ALogP 0.6, HBA 4, HBD 1, PSA 62.7, QED 0.55
Compound (SMILES): CSc1ccccc1-c1cc(C(=O)N[C@@H](CCN2CCCCC2)CC(=O)NC2CCC2)nn1C1CCCC1
InChIKey: PPRPHTVPUQEJKK-QHCPKHFHSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells co-expressing Galphaq16 assessed as stimulation of Ca2+ mobilization measured at 1 sec interval for 90 sec by fluorescent Calcium 5-dye based FLIPR-calcium mobilization assay
Measurement: EC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 537.77, ALogP 5.42, HBA 6, HBD 2, PSA 79.26, QED 0.37
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccccc4)nc(C#Cc4ccccc4Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: RITDYAYIQUNQKD-ILNAYAQNSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I] N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3A receptor stably expressed in HEK293 cell membrane by radioligand inhibition assay
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 543.03, ALogP 2.56, HBA 8, HBD 4, PSA 125.19, QED 0.28
Compound (SMILES): Cc1nc(N2CCNCC2)ccc1Nc1nc(N)c(C(=O)c2c(Cl)cccc2Cl)s1
InChIKey: TWQNXXRFGMYDMQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ88
Assay: Inhibition of N-terminus or C-terminus NLuc fused CDK11A (unknown origin) transfected in HEK293 cells by NanoBRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 463.39, ALogP 4.12, HBA 8, HBD 3, PSA 96.17, QED 0.49
Compound (SMILES): CNC(=O)c1ccc(-c2ccc(=O)n(CCc3ccc4ncc(-c5cn[nH]c5)cc4c3)n2)cc1C(F)(F)F
InChIKey: BAZAMZDPMPBCGQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal His/SUMO tagged wild type human c-Met (1038 to 1346 residues) transfected in Escherichia coli using Tyr06 peptide as substrate incubated for 1 hr in presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 518.5, ALogP 4.47, HBA 6, HBD 2, PSA 105.56, QED 0.35
Compound (SMILES): O=C(N[C@@H]1CCCC[C@@H]1C(=O)O)C1C=NN2C(O)=CC(c3ccccc3)=NC12
InChIKey: HJLXHVTYLQEHAM-YOFIQYCBSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Binding affinity to cGAS (unknown origin) assessed as dissociation constant
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 382.42, ALogP 1.89, HBA 6, HBD 3, PSA 114.59, QED 0.74
Compound (SMILES): OC[C@@H]1Cc2cc(Cl)ncc2[C@H](c2cc(F)cc(Cl)c2)N1
InChIKey: WEWHKFJGQQIEMD-WFASDCNBSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells assessed as increase in relative fluorescence unit measured for 2 mins by FLIPR based membrane potential assay
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 327.19, ALogP 3.12, HBA 3, HBD 2, PSA 45.15, QED 0.83
Compound (SMILES): Nc1nc(-c2ccc(Br)cc2)cc(-c2cn(Cc3cccc(Cl)c3)c3ccccc23)n1
InChIKey: ZTBLGRHKLBXAEK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M mutant (unknown origin) incubated for 1 hr by Z-lyte kinase assay
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 489.8, ALogP 6.81, HBA 4, HBD 1, PSA 56.73, QED 0.3
Compound (SMILES): O=C1/C(=C\c2ccc(O)c(CN3CCN(Cc4ccccc4)CC3)c2)Cc2ccccc21
InChIKey: FUOZTIPXLPYHCG-JLPGSUDCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometry based esterase assay
Measurement: Ki = 39.9 nM (pChEMBL 7.400000095367432)
Descriptors: MW 424.54, ALogP 4.53, HBA 4, HBD 1, PSA 43.78, QED 0.61