lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MEKDVRFDSAQPRA-MOFOAWQBSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]-CCK-8 from human CCK2R expressed in human 1321N1 cell membranes after 2 hrs by SPA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 2584.05
Compound (SMILES): CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(SC)cn2)c1Oc1ccccc1OC
InChIKey: OGTVYDGVOOLHDI-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [125I]-ET-1 from human ETB receptor expressed in CHO cell membranes after 2 hrs by scintillation counting
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 522.61, ALogP 2.9, HBA 11, HBD 2, PSA 146.68, QED 0.24
Compound (SMILES): Nc1ccc(CN2CCC(n3cc(Cc4ccc(Br)cc4)nn3)CC2)cc1
InChIKey: XFFULVCSYALHCN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor measured after 120 mins by scintillation counting analysis
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 426.36, ALogP 4.05, HBA 5, HBD 1, PSA 59.97, QED 0.63
Compound (SMILES): N#CCC(=O)NC1=NN(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: VHVDAGAUUGSXCP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Displacement of Myr-GQQPGKVLGDQRRPSL(K-TAMRA)G-amide from N-terminal-truncated human c-ABL D382N mutant (46 to 534 residues) after 30 mins by fluorescence polarization binding assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 297.14, ALogP 2.55, HBA 4, HBD 1, PSA 68.49, QED 0.91
Compound (SMILES): CC(=O)N1CCCCC1CC(=O)Nc1nnc(N2CC[C@@H](Nc3nnc(NC(=O)Cc4ccccc4)s3)C2)s1
InChIKey: KMTPUYZKVPSMRS-MRTLOADZSA-N
Target: Glutaminase liver isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UI32
Assay: Inhibition of GLS2 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 569.72, ALogP 2.99, HBA 11, HBD 3, PSA 145.34, QED 0.35
Compound (SMILES): C=Cc1cn(-c2c(Cl)cccc2Cl)c(=O)c2cnc(Nc3ccc4c(c3)CN(C)CC43CC3)nc12
InChIKey: YHGQCXIIDLUJNK-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of WEE1 in human NCI-H1299 cells assessed as reduction in Cdc2 phosphorylation at Tyr15 residue measured after 6 hrs by ELISA
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 504.42, ALogP 5.95, HBA 6, HBD 1, PSA 63.05, QED 0.37
Compound (SMILES): Cn1nc(O)c(C(N)C(=O)O)n1
InChIKey: XIHPOCPYPPMSQL-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Agonist activity at recombinant rat GluN1a/GluN2D expressed in Xenopus laevis oocytes at -40 mV holding potential in presence of glutamate by two-electrode voltage clamp electrophysiology method
Measurement: EC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 172.14, ALogP -1.39, HBA 6, HBD 3, PSA 114.26, QED 0.51
Compound (SMILES): CN(c1ncc(-c2ccccc2)s1)C1CCN(C#N)C1
InChIKey: SINNBEWNTCHRPX-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 284.39, ALogP 2.8, HBA 5, HBD 0, PSA 43.16, QED 0.81
Compound (SMILES): Cc1cccc(CNC(=O)c2csc(CCNCc3nc4ccccc4[nH]3)n2)n1
InChIKey: QIQFQMYZGDFMMC-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 406.52, ALogP 2.99, HBA 6, HBD 3, PSA 95.59, QED 0.39
Compound (SMILES): O=C(NO)[C@H]1CCCC1S(=O)(=O)c1ccc(C#Cc2ccccc2)cc1
InChIKey: GDIVQVJILGFMET-OYKVQYDMSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 (unknown origin) pre-incubated for 5 mins before Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 fluorogenic substrate addition and measured over 30 mins by fluorometric assay
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 369.44, ALogP 2.53, HBA 4, HBD 2, PSA 83.47, QED 0.49
Compound (SMILES): COc1n[nH]c2ncc(-c3cn(-c4c(F)ccc(NC(=O)Cc5cccc(Cl)c5)c4F)nn3)cc12
InChIKey: XTUAHPVXWFQDFX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Inhibition of N-terminal GST-tagged recombinant human full-length ZAK expressed in baculovirus infected Sf9 insect cells using MBP as substrate after 30 mins by ADP-Glo assay
Measurement: IC50 = 85.7 nM (pChEMBL 7.070000171661377)
Descriptors: MW 495.88, ALogP 4.33, HBA 7, HBD 2, PSA 110.61, QED 0.36
Compound (SMILES): Cc1ncc(C(=O)N[C@@H](CC2CCCC3CCCCC32)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc2ccc(CN)cc2)s1
InChIKey: WRIWJKDBPOEWMB-JUVGHQCCSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S constitutive proteasome beta 2 trypsin-like activity (unknown origin) by cell based ABPP assay
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 699.98, ALogP 4.82, HBA 8, HBD 4, PSA 160.35, QED 0.21
Compound (SMILES): Cc1cc(-n2cc(-c3ccc(F)cc3)nn2)n(-c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: VSMZQYGFDADWAC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 human HCA7 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 397.44, ALogP 2.97, HBA 7, HBD 0, PSA 82.67, QED 0.53
Compound (SMILES): Fc1cc2nc(-c3cncnc3C3CC3)n(C3CC3)c2cc1F
InChIKey: YMIHWHQUKLPPNG-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human recombinant CYP11B1 using deoxycortisol as substrate incubated for 60 mins by cell-based HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.32, ALogP 3.98, HBA 4, HBD 0, PSA 43.6, QED 0.73
Compound (SMILES): O=C(Nc1ccc2[nH]c(CN3CCCCC3)nc2c1)c1ccc(I)cc1
InChIKey: BNHCQPUZQJMKRK-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of C-terminal His6-tagged MLLT1 YEATS domain (1 to 148 residues) (unknown origin) expressed in Escherichia coli Rosetta by alphascreen assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 460.32, ALogP 4.41, HBA 3, HBD 2, PSA 61.02, QED 0.57
Compound (SMILES): COc1cccc(-c2cc(NC(=O)C[C@H]3CCN(C#N)C3)on2)c1
InChIKey: UGTOHJBLJZBSKU-GFCCVEGCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). A Excitation 540 nm; A Emission 590 nm.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 326.36, ALogP 2.48, HBA 6, HBD 1, PSA 91.39, QED 0.85
Compound (SMILES): O=C1Nc2ccc(O)cc2S(=O)(=O)N1
InChIKey: DEWYNLFUFLFKHV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 1 hr prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 3024 nM (pChEMBL 5.519999980926514)
Descriptors: MW 214.2, ALogP 0.22, HBA 4, HBD 3, PSA 95.5, QED 0.54
Compound (SMILES): O=S(=O)(Nc1ncns1)c1ccc2c(c1)OCC[C@@H]2N1CC[C@H](C(F)(F)F)C[C@@H]1c1ccccc1
InChIKey: BLBWZXOCNRJPSB-FFZOFVMBSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of full length human Nav1.7 expressed in HEK293 cells assessed as reduction of current amplitude at -60 mV holding potential measured after 20 mins by whole-cell voltage clamp method
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 524.59, ALogP 5.18, HBA 7, HBD 1, PSA 84.42, QED 0.5
Compound (SMILES): COc1cc(C)cc2cc(-c3cn(C4CCN(C(=O)/C=C/CN(C)C)C4)c4ncnc(N)c34)sc12
InChIKey: JKWPSZWWCDRXFP-AATRIKPKSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of recombinant FGFR4 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 35.6 nM (pChEMBL 7.449999809265137)
Descriptors: MW 490.63, ALogP 4.1, HBA 8, HBD 1, PSA 89.51, QED 0.41
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1
InChIKey: MPFZAIDTRUPTSU-RPBOFIJWSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity against FPR1 in human neutrophils assessed as calcium mobilization preincubated for 30 mins followed by fMLF addition and measured for 5 sec for 240 sec by fluorometry
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 469.54, ALogP 3.41, HBA 4, HBD 3, PSA 100.29, QED 0.33
Compound (SMILES): COc1ccc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(=O)NCc1ccco1
InChIKey: WLMAJVYCIWOYDU-FCHUYYIVSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B catalytic domain using cAMP as substrate incubated for 20 mins by PDELight HTS cAMP phosphodiesterase Kit based luminometry
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 445.52, ALogP 3.49, HBA 5, HBD 1, PSA 84.14, QED 0.56
Compound (SMILES): Cc1nc(C2CCC2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1
InChIKey: NAJREGIKLBECKG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha MAPK (unknown origin) by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.37, ALogP 3.4, HBA 3, HBD 2, PSA 70.67, QED 0.91
Compound (SMILES): CC(C)COc1ncc(-c2cn(CC(C)C)c3cc(C(=O)NS(=O)(=O)C4CC4)ccc23)cc1Cl
InChIKey: HVXQJYRIBICXNC-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells after 600 secs at -50 mV holding potential by ion works barracuda population patch clamp method
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 504.05, ALogP 5.27, HBA 6, HBD 1, PSA 90.29, QED 0.43
Compound (SMILES): O=C1NS(=O)(=O)CCOCCCCCCN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc1cc32
InChIKey: LHCTZVFESCSNEW-MHZLTWQESA-N
Target: G1/S-specific cyclin-D1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24385
Assay: Binding affinity to human BCL1 assessed as inhibition constant
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 533.09, ALogP 4.46, HBA 6, HBD 1, PSA 84.94, QED 0.54
Compound (SMILES): CCCCOC(=O)Cc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@@H](O)C[C@@H]21
InChIKey: BFPYSJMEGNMOPV-BZUAXINKSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP55940 from mouse CB2 receptor expressed in HEK293 cell membranes by scintillation counting method
Measurement: Ki = 317 nM (pChEMBL 6.5)
Descriptors: MW 362.47, ALogP 3.69, HBA 5, HBD 2, PSA 75.99, QED 0.62
Compound (SMILES): CC(C)(C)OC(=O)Nc1cccc(Cn2ccc3ccc(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)cc32)c1
InChIKey: PSESSYZKAVEKCN-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of HIV1 gp41-induced cell-cell fusion between viral protein expressing human HL2/3 cells and TZM-bl target cells preincubated overnight with TZM-bl cells followed by co-incubation with HL2/3 cells for 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 571.68, ALogP 8.4, HBA 5, HBD 2, PSA 85.49, QED 0.2
Compound (SMILES): CC1=NC(c2cn(S(=O)(=O)c3cccc(Cl)c3)c3ccc(C)cc23)CN1
InChIKey: FSXAPTUAHNRRMU-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Mus musculus
UniProt: Q91VE3
Assay: Inhibition of enterokinase activated recombinant mouse C-terminal His6-tagged KLK7 (Gln22 to Arg249 residues) using MOCAc-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 387.89, ALogP 3.9, HBA 5, HBD 1, PSA 63.46, QED 0.74
Compound (SMILES): CNC1=N[C@@H]2[C@H](F)[C@H](O)[C@@H](CO)O[C@@H]2S1
InChIKey: KFTTUHTWIAVGRH-IECVIRLLSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of recombinant human OGA
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 236.27, ALogP -0.91, HBA 6, HBD 3, PSA 74.08, QED 0.55
Compound (SMILES): C=CC(=O)N1CC(NC(=O)Cn2cc(C(=O)N3CCc4c(cccc4OC)C3)c3cc(Br)ccc32)C1
InChIKey: GCBJLVPRJSOOME-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP bound N terminal His-tagged KRAS G12C/C118A mutant (unknown origin) (1 to 169 residues) assessed as reduction in SOS-mediated guanine nucleotide exchange preincubated for 2 hrs followed by addition of SOS and GTP and measured after 1 hr by alphascreen assay
Measurement: IC50 = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 551.44, ALogP 3.12, HBA 5, HBD 1, PSA 83.88, QED 0.48
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2ccc(CNC(=O)COc3ccc4c(=O)ccoc4c3)cc2)cc1
InChIKey: IHWHCBPFQWGDHS-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human ROCK2 (11 to 552 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 = 999 nM (pChEMBL 6)
Descriptors: MW 471.51, ALogP 3.81, HBA 6, HBD 2, PSA 100.88, QED 0.41
Compound (SMILES): CC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C
InChIKey: DKWWIIBRPNRNSO-POQIFAEJSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 2475.97
Compound (SMILES): CS(=O)(=O)NC1CCCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)C1
InChIKey: OQIFPLFYXOXHAI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 527.68, ALogP 2.58, HBA 9, HBD 2, PSA 116.34, QED 0.39
Compound (SMILES): CSc1ccc(/C=C/c2nc(NCCN(C)C)c3ccccc3n2)cc1
InChIKey: GZTYTAOGJJGFNK-JLHYYAGUSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 364.52, ALogP 4.5, HBA 5, HBD 1, PSA 41.05, QED 0.63
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: AGXOBQBSIYJDMB-HGJFXNBKSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.021 nM (pChEMBL 10.680000305175781)
Descriptors: MW 3849.31
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(Cc3ccccc3)cc21.O=C(O)C(F)(F)F
InChIKey: GSEQSNSNUIKKPB-ZFGDHOEWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat delta opioid receptor expressed in rat C6 cell membranes measured after 1 hr by liquid scintillation counting method
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 429.56, ALogP 4.14, HBA 4, HBD 4, PSA 87.38, QED 0.47
Compound (SMILES): COP(=O)(Nc1nc(-c2ccc(-c3cc4nc(C)cc(N)n4n3)cc2)sc1C(=O)O)c1ccc(C)cc1C
InChIKey: HUWXYVANKPAVLJ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 2a JFH NS5B RNA dependent RNA polymerase
Measurement: IC50 = 271.8 nM (pChEMBL 6.570000171661377)
Descriptors: MW 548.57, ALogP 5.3, HBA 9, HBD 3, PSA 144.73, QED 0.23
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: DZSOSNHRALTKEK-JBVQSGAQSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.049 nM (pChEMBL 10.3100004196167)
Descriptors: MW 3947.46
Compound (SMILES): O=C(O)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2ccccc2)cc1
InChIKey: ILLMNAGNYOABKH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at His6-tagged PPARgamma LBD (unknown origin) assessed as inhibition of rosiglitazone-induced N-terminal biotinylated co-activator SRC1 box2 peptide recruitment measured after 30 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 486.83, ALogP 6.63, HBA 4, HBD 2, PSA 92.43, QED 0.33
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)c3cc(=O)c4c(OCc5ccc(Br)cc5Br)cccc4o3)c2c1
InChIKey: VNQSLBAGTCEQAK-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in HEK293 cells assessed as increase in mitoxantrone accumulation incubated for 30 mins by flow cytometric method
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 626.3, ALogP 6.36, HBA 5, HBD 2, PSA 93.56, QED 0.21
Compound (SMILES): O=C(N[C@@H](Cn1ccnc1)c1ccc(-c2ccc(F)cc2)cc1Cl)c1ccc(-c2nnc(-c3cc(Br)cc4ccccc34)o2)cc1
InChIKey: NEOBOHLNNRFVND-XIFFEERXSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16850
Assay: Inhibition of recombinant full length human CYP51 expressed in Escherichia coli incubated for 1 min using [3H] lanosterol as substrate by HPLC analysis
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 692.98, ALogP 9.15, HBA 6, HBD 1, PSA 85.84, QED 0.17
Compound (SMILES): C#Cc1cccc(C(=O)NCCNC(=O)[C@H](CC(=O)NC(C)(C)C)NS(=O)(=O)c2ccc(C)cc2)c1
InChIKey: ZITBTYLTARAFQB-QFIPXVFZSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human beta5 20S immunoproteasome using Ac-ANW-AMC as substrate
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 512.63, ALogP 1.47, HBA 5, HBD 4, PSA 133.47, QED 0.28
Compound (SMILES): CCCCOC(=O)c1cc(-c2ccc(/C=C3/NC(=S)NC3=O)o2)ccc1Cl
InChIKey: HWXWNNQOYKARHH-XNTDXEJSSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta H350L mutant (2 to end residues) at 10 uM using phospho GS2 peptide as substrate after 40 mins by [gamma-33ATP] radiometric assay
Measurement: IC50 = 1193 nM (pChEMBL 5.920000076293945)
Descriptors: MW 404.88, ALogP 3.9, HBA 5, HBD 2, PSA 80.57, QED 0.33
Compound (SMILES): COc1cc(NCc2ccc(Oc3c(N)cccc3Cl)cc2)cc(OC)c1OC
InChIKey: MBXWWOQMVCKTJD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 6 mins by Ellman's method
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 414.89, ALogP 5.35, HBA 6, HBD 2, PSA 74.97, QED 0.48
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CCc2ccc4c(c2)OCO4)C3)n(C)c1=O
InChIKey: NFSOLYMRBUZKLU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX from A2A receptor in rat brain striatum membranes measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 6170 nM (pChEMBL 5.210000038146973)
Descriptors: MW 383.41, ALogP 0.22, HBA 9, HBD 0, PSA 83.52, QED 0.64
Compound (SMILES): COc1ncc(-c2ccc3c(c2)N(c2ccc(Cl)cc2)C(=O)CO3)cc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: WSUQCYUTOFLIDY-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kdelta (1 to 1044 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 539.97, ALogP 5.41, HBA 6, HBD 1, PSA 97.83, QED 0.35
Compound (SMILES): CC(C)COc1ncc(-c2ccc(C(=O)NS(C)(=O)=O)cc2Cl)cc1Cl
InChIKey: NNADSLVSDJYYAU-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells incubated for 3 to 5 mins at -50 mV holding potential by electrophysiology assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 417.31, ALogP 3.78, HBA 5, HBD 1, PSA 85.36, QED 0.77
Compound (SMILES): CN1CCN(c2cc(COc3ccccc3)on2)CC1.Cl
InChIKey: GSMBIVMEHCLROX-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from rat brain sigma2 receptor by PDSP assay
Measurement: Ki = 2202 nM (pChEMBL 5.659999847412109)
Descriptors: MW 273.34, ALogP 2.01, HBA 5, HBD 0, PSA 41.74, QED 0.85
Compound (SMILES): Cc1ncncc1C(=O)NC1=NN(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: JUFHLXVYWRRXEQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Displacement of Myr-GQQPGKVLGDQRRPSL(K-TAMRA)G-amide from N-terminal-truncated human c-ABL D382N mutant (46 to 534 residues) after 30 mins by fluorescence polarization binding assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 350.21, ALogP 3.05, HBA 5, HBD 1, PSA 70.48, QED 0.9
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
InChIKey: LEHMCUISVQRMJS-YQQHATCJSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of LAP binding to human integrin alphavbeta6 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 707 nM (pChEMBL 6.150000095367432)
Descriptors: MW 853.98, ALogP -2.43, HBA 10, HBD 10, PSA 314.42, QED 0.07
Compound (SMILES): C/C=C1/CN2CC[C@H]1C(=O)c1[nH]c3ccccc3c1C2.O=S(=O)(O)O
InChIKey: OYAHZPFDAWYQQF-OHWJKWLJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells by cAMP assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.34, ALogP 3.13, HBA 2, HBD 1, PSA 36.1, QED 0.74
Compound (SMILES): CN(C)c1ccc(-c2cc3nccnc3c(NCC(F)(F)F)n2)cn1
InChIKey: UHPJJAZNFIBQPH-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of N-terminal-6His-tagged full length human Aurora B expressed in baculovirus using 5FAM-PKA-tide as substrate after 120 mins by fluorescence polarization assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 348.33, ALogP 3.13, HBA 6, HBD 1, PSA 66.83, QED 0.78
Compound (SMILES): COc1ccc2oc(=O)n(CC(=O)c3ccc4ccccc4c3)c2c1
InChIKey: JGIRDOXQOOELNF-UHFFFAOYSA-N
Target: Chromodomain Y-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N8U2
Assay: Binding affinity to recombinant human N-terminal GST-tagged CDYL2 (1 to 70 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 333.34, ALogP 3.64, HBA 5, HBD 0, PSA 61.44, QED 0.54
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3nnn(CC(=O)Nc4cc(C)on4)n3)cc2)cc1
InChIKey: WKSJGNUFSGDPBL-UHFFFAOYSA-N
Target: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NAW4
Assay: Inhibition of Plasmodium falciparum falcipain-3 preincubated for 30 mins followed by Z-Leu-Arg-AMC substrate addition and measured up to 15 mins by spectrofluorometric analysis
Measurement: IC50 = 6670 nM (pChEMBL 5.179999828338623)
Descriptors: MW 433.43, ALogP 2.54, HBA 9, HBD 2, PSA 137.06, QED 0.45
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@H](O)[C@H](n5cnc6c(N)nc(F)nc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: MPXIMVUZZUPAJS-UPTOPQPMSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human STING haplotype R71H/G230A/R293Q mutant expressed in 293T cells measured after 30 mins in presence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 692.41, ALogP -2.2, HBA 20, HBD 7, PSA 329.65, QED 0.09
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3oc(-c4ccccc4)nc3c2)cc1
InChIKey: ZXXITXXQAAKWCL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 364.43, ALogP 4.6, HBA 4, HBD 1, PSA 72.2, QED 0.57
Compound (SMILES): COc1cc2nc(Nc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: WEPAKBVXIDUBTA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using Arg-His-Lys-Lys (Ac) as substrate incubated for 2 hrs by fluorescence assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 655.8, ALogP 6.25, HBA 10, HBD 5, PSA 149.97, QED 0.05
Compound (SMILES): C=CC(=O)N[C@@H]1CCCN(c2ccc(C(F)(F)F)c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2)C1
InChIKey: STCBITIZMNQJLU-OAHLLOKOSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human N-terminal His-tagged JAK3 (795 to 1124 residues) expressed in baculovirus expression system in presence of 6 uM ATP by HTRF assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 508.5, ALogP 4.02, HBA 4, HBD 3, PSA 94.3, QED 0.36
Compound (SMILES): O=C(c1ccc(-c2cccnc2)cc1)N1CCNCC1
InChIKey: UAZLBXGZGDVAHO-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of N-terminal GST-tagged MNK2 (unknown origin) (72 to 385 residues) expressed in Escherichia coli BL21 (DE3) cells using 5-FAM-TATKSGSTTKNRFVV-NH2 peptide as substrate preincubated with enzyme for 10 mins followed by substrate addition after 60 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 171000 nM (pChEMBL 3.7699999809265137)
Descriptors: MW 267.33, ALogP 1.79, HBA 3, HBD 1, PSA 45.23, QED 0.9
Compound (SMILES): COc1ccc(C2=NN(C3CCN(c4nccc(N)n4)CC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIKey: PDEOFJKNCBPJSR-RBUKOAKNSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 expressed in Escherichia coli BL21 (DE3) using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 462.55, ALogP 2.87, HBA 8, HBD 1, PSA 106.17, QED 0.68
Compound (SMILES): Cc1cnc2c(N)c(C(=O)NC[C@H](C)c3cc(F)c(N4CC5CCC(C4)N5)cc3F)sc2n1
InChIKey: PJVZYGZSOPQNCU-XGNXJENSSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 472.57, ALogP 3.33, HBA 7, HBD 3, PSA 96.17, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)n2[nH]c(=O)c3cc(F)ccc3c2=O)cc1
InChIKey: XVKJOPXXXYXNMR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 using 4-nitrophenylacetate as substrate by spectrophotometry based esterase assay
Measurement: IC50 = 12.42 nM (pChEMBL 7.909999847412109)
Descriptors: MW 363.33, ALogP 0.16, HBA 6, HBD 2, PSA 132.09, QED 0.67
Compound (SMILES): Cc1ncc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC2CCC3CCCCC3C2)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc2ccc(CN)cc2)s1
InChIKey: WDESWIZGLNHPPJ-BRSBMCIASA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S constitutive proteasome beta 2 trypsin-like activity (unknown origin) by cell based ABPP assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 699.98, ALogP 4.82, HBA 8, HBD 4, PSA 160.35, QED 0.21
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1
InChIKey: GCYWRQQBDWFWAK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 380.43, ALogP -0.19, HBA 5, HBD 3, PSA 138.67, QED 0.61
Compound (SMILES): Cc1cnc(Cc2nc3cnc4ccc(C#N)cc4c3n2C2CN(C)CC2(F)F)cn1
InChIKey: OFPQWONUEIBKMT-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 G2019S mutant (unknown origin) expressed in baculovirus expression system using fluorescein-labeled LRRKtide as substrate after 30 mins by Lanthascreen assay
Measurement: IC50 = 3.31 nM (pChEMBL 8.479999542236328)
Descriptors: MW 419.44, ALogP 3.27, HBA 7, HBD 0, PSA 83.52, QED 0.51
Compound (SMILES): CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3cc(-c4ccc(CNC5CCOCC5)cc4)no3)n2)cc1
InChIKey: HAFHNTJKCXCNQK-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of purified recombinant human full-length DNA-PK using EPPLSQEAFADLWKKK peptide as substrate measured after 2 hrs in presence of [gamma-33P] ATP by microbeta liquid scintillation counting analysis
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 533.65, ALogP 4.5, HBA 9, HBD 2, PSA 133.23, QED 0.34
Compound (SMILES): COc1ccccc1/C=C/C1=NN(c2ccc(F)cc2)C(=O)CC1
InChIKey: CORNRPUMDIAZQC-RMKNXTFCSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 assessed as reduction in PGF2alpha production using arachidonic acid as substrate preincubated with enzyme for 10 mins followed by substrate addition by ELISA
Measurement: IC50 = 48.79 nM (pChEMBL 7.309999942779541)
Descriptors: MW 324.36, ALogP 4.03, HBA 3, HBD 0, PSA 41.9, QED 0.85
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc(OC)cn2)cc1Nc1ccccc1S(C)(=O)=O
InChIKey: ORZYKCQQEMYYRM-UHFFFAOYSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2/JAK1 in IFNalpha-stimulated human Kit225 cells by steady-glo luciferase assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 427.49, ALogP 2.74, HBA 8, HBD 3, PSA 122.31, QED 0.53
Compound (SMILES): CC(NC(=O)C(F)(F)F)c1nc(-c2ccc(Oc3ccc(OCc4ccccc4)cc3)cc2)no1
InChIKey: CHULCTKIKFMDOO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at N-terminal Gal4 fused human PPARdelta LBD transfected in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 483.45, ALogP 5.85, HBA 6, HBD 1, PSA 86.48, QED 0.34
Compound (SMILES): CCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1cc(Cl)cc(-c2cnc3cnccn23)c1
InChIKey: VNBCHEAYTLHULV-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of recombinant human GST-tagged DDR2 cytoplasmic domain (427 to 855 residues) expressed in baculovirus expression system using Fluorescein-poly GAT as substrate incubated for 1 hr in presence of ATP by LanthaScreen Eu kinase assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 520.94, ALogP 7.55, HBA 4, HBD 1, PSA 59.29, QED 0.26
Compound (SMILES): C[C@H](F)[C@H]1COC(=O)N1c1ccnc(NC2(c3cn(-c4cccc(Cl)c4)cn3)CC2)n1
InChIKey: ZVHHPOZOQRKGAS-XJKSGUPXSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant in human HT1080 cells assessed as inhibition of 2HG production after 48 hrs by LC-MS/MS analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 442.88, ALogP 4.1, HBA 7, HBD 1, PSA 85.17, QED 0.62
Compound (SMILES): N=C1NC(=O)/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)S1
InChIKey: WTVLGGHLKBJBRE-WUXMJOGZSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta H350L mutant (2 to end residues) at 10 uM using phospho GS2 peptide as substrate after 40 mins by [gamma-33ATP] radiometric assay
Measurement: IC50 = 1196 nM (pChEMBL 5.920000076293945)
Descriptors: MW 339.2, ALogP 4.39, HBA 4, HBD 2, PSA 66.09, QED 0.8
Compound (SMILES): O=C(O)c1cc(NS(=O)(=O)c2ccc(OCCC3CCCCC3)c3ccccc23)ccc1F
InChIKey: WPVBGDGDUFYIDJ-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of 1,8-ANS from human recombinant full length N-terminal his-tagged FABP5 expressed in Escherichia coli BL21 (DE3) incubated for 3 mins by fluorescence based assay
Measurement: IC50 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 471.55, ALogP 5.83, HBA 4, HBD 2, PSA 92.7, QED 0.43
Compound (SMILES): CNC(=O)Nc1ccc(-c2ncc3c(n2)N2CCOCC2CO3)cc1
InChIKey: UXRZSRNCKJGZNH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin)
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 341.37, ALogP 1.49, HBA 6, HBD 2, PSA 88.61, QED 0.86
Compound (SMILES): NCCCc1nnc(CCc2c[nH]c3ccccc23)n1Cc1ccc(Cl)c(Cl)c1
InChIKey: PWJSKTQJUATASZ-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-Tyr-SRIF from recombinant human SST4 receptor expressed in CHOK1 cell membranes after 90 mins by gamma counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 428.37, ALogP 4.79, HBA 4, HBD 2, PSA 72.52, QED 0.42
Compound (SMILES): O=C(NC[C@]1(O)CCCC(F)(F)C1)c1c(Cl)ccc2nc(N3CC[C@@H](F)C3)ccc12
InChIKey: YUUZNBBYSFHHNS-XCLFUZPHSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7R in LPS-stimulated human THP1 cells assessed as inhibition of BzATP-induced IL-1beta release preincubated for 30 mins followed by BzATP stimulation and measured after 30 mins by sandwich ELISA
Measurement: IC50 = 36.4 nM (pChEMBL 7.440000057220459)
Descriptors: MW 441.88, ALogP 4.11, HBA 4, HBD 2, PSA 65.46, QED 0.75
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(CCc3nc4ccccc4[nH]3)cc2)c1
InChIKey: FJBLNVDVWOPSTN-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of His-tagged recombinant human ATP-activated TRKA kinase domain (441 to 796 residues) expressed in baculovirus expression system preincubated with enzyme/ATP mixture for 20 mins followed by TK substrate-biotin addition followed by further incubation for 15 mins in presence of ATP by HTRF assay
Measurement: IC50 = 448.8 nM (pChEMBL 6.349999904632568)
Descriptors: MW 370.46, ALogP 5.3, HBA 2, HBD 3, PSA 69.81, QED 0.45
Compound (SMILES): COc1ccccc1C1CCN(c2nc3c(c(=O)[nH]2)CCCC3)CC1
InChIKey: XNKSDYBDUSFGDT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS2 SAM-PARP domain (613 to 1166 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 67.6 nM (pChEMBL 7.170000076293945)
Descriptors: MW 339.44, ALogP 3.04, HBA 4, HBD 1, PSA 58.22, QED 0.93
Compound (SMILES): CN1CCC(c2ccc(-c3nc4c(F)cc(F)cc4c(=O)[nH]3)cc2)CC1.O=C(O)C(F)(F)F
InChIKey: UQXCYMNHCHPLAL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of GST tagged-TEV cleavage site-fused human recombinant TNKS1 (1023 to 1327 residues) expressed in baculovirus infected sf9 cells assessed as reduction in auto-PARsylation incubated for 1 hr in presence of bio-NAD as co-substrate by ELISA
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 355.39, ALogP 3.68, HBA 3, HBD 1, PSA 48.99, QED 0.76
Compound (SMILES): O=C1CCc2cc(N3CC[C@](O)(C(=O)NCc4cc(F)c(F)c(F)c4)C3=O)ccc2N1
InChIKey: AJIOJGRRRWENCI-NRFANRHFSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in HUVEC assessed as reduction in viability incubated for 3 days by CyQUANT Direct Cell proliferation assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 433.39, ALogP 1.77, HBA 4, HBD 3, PSA 98.74, QED 0.51
Compound (SMILES): CN1CCC(Cn2nc(-c3ccc4cc(OC5CCC5)ccc4c3)c3c(N)ncnc32)CC1
InChIKey: XZBYXXDYCMUFTP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of chicken Src using AcEIYGEFKKK as substrate after 90 mins in presence of ATP by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.57, ALogP 4.5, HBA 7, HBD 1, PSA 82.09, QED 0.49
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc2ccccc2c1)CC1CC1c1ccc(C(F)(F)F)cc1.Cl
InChIKey: BAYXXWOZZGZJHZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from recombinant human D2 receptor stably expressed in fibroblast cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 482.59, ALogP 6.88, HBA 2, HBD 1, PSA 32.34, QED 0.3
Compound (SMILES): Cl.Cl.Fc1ccc(CCN2CCN(CCc3ccccc3)CC2)cc1
InChIKey: WBRYUHAVKPFLSQ-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of VMAT2 in rat striatal homogenate assessed as reduction in [3H]DA uptake after 8 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 312.43, ALogP 3.23, HBA 2, HBD 0, PSA 6.48, QED 0.81
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: ONAVFCXIOQLXBB-GMDJACEESA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 2927.62
Compound (SMILES): CN1C(=O)c2[nH]c3ccccc3c2CN2CC[C@H]1C2.O=S(=O)(O)O
InChIKey: VECICYCXBVSBDD-PPHPATTJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP production by FRET assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 255.32, ALogP 1.83, HBA 2, HBD 1, PSA 39.34, QED 0.78
Compound (SMILES): CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CCN(Cc3cc(C(F)(F)F)ccc3Cl)CC2)cc1F
InChIKey: KYBPOTYVFWNSGS-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q62205
Assay: Binding affinity to mouse Nav1.7 by radioligand binding assay
Measurement: Kd = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 563.01, ALogP 5.36, HBA 5, HBD 1, PSA 75.71, QED 0.44
Compound (SMILES): COc1ccc2[se]n(CCCCCCn3[se]c4ccc(OCCCCC[C@@H]5SC[C@@H]6NC(=O)N[C@@H]65)cc4c3=O)c(=O)c2c1
InChIKey: URPCJZKVOUNFJB-VBOOUTDYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Binding affinity to human KGA assessed as dissociation constant
Measurement: Kd = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 736.66
Compound (SMILES): Cc1nc(C)c(CN2CCN(C(=O)c3cc4cc(Cl)ccc4n3Cc3ccc(Cl)cc3)CC2)nc1C
InChIKey: FZEGVBRYNLLTHR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate incubated for 5 mins by fluorescence-based assay
Measurement: IC50 = 21.86 nM (pChEMBL 7.659999847412109)
Descriptors: MW 522.48, ALogP 5.67, HBA 5, HBD 0, PSA 54.26, QED 0.34
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC)c2c(c1)OC(C)(C)c1cnoc1-2
InChIKey: VFWIRWAAMNBBFG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 357.49, ALogP 6.23, HBA 4, HBD 0, PSA 44.49, QED 0.55
Compound (SMILES): CC1CN=C(c2ccc(-c3noc(-c4ccc(Cl)c(Cl)c4)n3)cc2)N1
InChIKey: LOFSVIDILZYOHD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA expressed in insect cell microsomes using kynuramine as substrate preincubated with substrate for 30 mins followed by enzyme addition and measured after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 373.24, ALogP 4.45, HBA 5, HBD 1, PSA 63.31, QED 0.74
Compound (SMILES): CN1C(=O)c2ccnc3c(NS(=O)(=O)c4ccc(Cl)cc4)ccc1c23
InChIKey: HFZJNVZIORFKNP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of tetra-acetylated histone H4 peptide (1-21) from recombinant human N-terminal His-tagged BRD4 BD2 (349 to 460 residues) expressed in Escherichia coli incubated for 30 mins followed by further incubation with tetra-acetylated histone H4 peptide (1-21) for 30 mins by Alphascreen assay
Measurement: IC50 = 20540 nM (pChEMBL 4.690000057220459)
Descriptors: MW 373.82, ALogP 3.28, HBA 4, HBD 1, PSA 79.37, QED 0.76
Compound (SMILES): Cc1cccc(CC(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)sc4c3)ccc2F)c1
InChIKey: VMXQAQDFSBPASA-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Binding affinity to wild-type human partial length RIPK3 (M1 to Q307 residues) expressed in bacterial expression system after 1 hr by quantitative PCR based KINOMEscan assay
Measurement: Kd = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 475.55, ALogP 6.07, HBA 5, HBD 2, PSA 80.32, QED 0.34
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc2ccsc2c1
InChIKey: DZWYNQBCTMNHRG-NWLBSPLSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]-Naltrindole from mouse kappa opioid receptor expressed in CHO cells incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 502.64, ALogP 3.97, HBA 6, HBD 3, PSA 82.03, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: RLERMXMGJZSXGH-OKGSMORNSA-N
Target: Sclerostin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q99P67
Assay: Inhibition of biotin-labeled rat recombinant sclerostin assessed as reduction in sclerostin interaction with LRP-6/Fc incubated overnight by chemiluminescence based Alpha-screen assay
Measurement: IC50 = 153.4 nM (pChEMBL 6.809999942779541)
Descriptors: MW 2101.3