lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)CSCC(=O)NCCC[C@H](C(=O)NCCOCCOCCOCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)NC(=O)CSC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCCNC(=N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: XXRTZIOFANBIAW-CZTRVSNZSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Activation of human NPFF2R overexpressing CHO cells assessed as inhibition of forskolin-stimulated cAMP degradation incubated for 30 mins in presence of IBMX and 10% FBS by fluorescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 4244.97
Compound (SMILES): COc1ccc(-c2ccc3c(c2)COC3=O)n2nc(C3(C(=O)OC4CCC4)CC3)nc12
InChIKey: QVCGRTLNDZNYHE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D in human PBMC assessed as reduction in lipopolysaccharide-induced TNFalpha production pre-incubated for 30 mins before LPS stimulation for 18 hrs by AlphaLISA
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 419.44, ALogP 3.2, HBA 8, HBD 0, PSA 92.02, QED 0.59
Compound (SMILES): NS(=O)(=O)N1CCC[C@@H](CNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)C1
InChIKey: XJKNBQWZESIJKO-VIFPVBQESA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 178.1 nM (pChEMBL 6.75)
Descriptors: MW 492.33, ALogP 1.55, HBA 8, HBD 4, PSA 158.97, QED 0.2
Compound (SMILES): COC1CN(C(=O)CCN2CCCc3ccccc32)C1
InChIKey: CGOUBIILQTVZLS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS from muscarinic M3 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 32359.37 nM (pChEMBL 4.489999771118164)
Descriptors: MW 274.36, ALogP 1.69, HBA 3, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cccc(O)n3)oc12
InChIKey: DTNCOBKQVBTFRR-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethoxyresorufin as substrate after 15 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 322.6 nM (pChEMBL 6.489999771118164)
Descriptors: MW 379.37, ALogP 3.74, HBA 7, HBD 1, PSA 91.02, QED 0.54
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cccc(O)c2)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C)C1=O
InChIKey: FCLJOJCWQWXZBU-YEJMJCSASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-Diprenorphine from recombinant human delta opioid receptor expressed in CHO cell membrane incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 60.9 nM (pChEMBL 7.210000038146973)
Descriptors: MW 1394.69
Compound (SMILES): CC(=O)N1CCC(C(=O)N2C[C@@H](c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)[C@@](C)(c3ccc(F)cc3)C2)CC1
InChIKey: NGSPJHSAVUXBGJ-UKILVPOCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) expressed in Jurkat cells by reporter assay
Measurement: EC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 576.53, ALogP 6.26, HBA 2, HBD 0, PSA 40.62, QED 0.4
Compound (SMILES): C[C@H](C(=O)Nc1ccc(Cl)cc1)[C@H]1CC[C@]2(CC1)COc1nc(C(F)(F)F)ccc12
InChIKey: LXKKEVQABCTGTA-RXSFTSLZSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human SKOV3 cells
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 438.88, ALogP 5.85, HBA 3, HBD 1, PSA 51.22, QED 0.65
Compound (SMILES): COc1ccc(N2CCOCC2)c2sc(NC(=O)N3CCC(O)(CCF)CC3)nc12
InChIKey: SARLGQILBNHBNH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from recombinant human A1 receptor expressed in CHO-K1 cells incubated for 70 mins by liquid scintillation counting method
Measurement: Ki = 4802 nM (pChEMBL 5.320000171661377)
Descriptors: MW 438.53, ALogP 2.86, HBA 7, HBD 2, PSA 87.16, QED 0.75
Compound (SMILES): Nc1nc2ccc(C(F)(F)F)cn2c1-c1ccc(O)cc1
InChIKey: SMPHIZIMCUNGCX-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96K76
Assay: Inhibition of USP47 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.25, ALogP 3.31, HBA 4, HBD 2, PSA 63.55, QED 0.72
Compound (SMILES): COc1ccc(-c2cccc3c2oc(=O)n3CC(=O)O)cc1
InChIKey: IFMYHAJFQAMANR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat kidney ALR1 assessed as reduction in NADPH oxidation using sodium D-glucuronate and NADPH as substrate preincubated for 10 mins followed by substrate addition and measured for 4 mins by spectrophotometric analysis
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 299.28, ALogP 2.35, HBA 5, HBD 1, PSA 81.67, QED 0.8
Compound (SMILES): NC(=O)c1cccc2cc(C(=O)N3CCN(c4nc(-c5ccc(N)nc5)nc(N5CCOCC5)n4)CC3)oc12
InChIKey: XDVDXJJYSVRAJX-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)
Measurement: IC50 = 118.5 nM (pChEMBL 6.929999828338623)
Descriptors: MW 529.56, ALogP 1.16, HBA 11, HBD 2, PSA 169.83, QED 0.38
Compound (SMILES): CC(C)(C)c1ccc(Cn2cc(-c3ccc(O)cc3N)nn2)cc1
InChIKey: ZKVIWDQHNGWACL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90-beta (unknown origin) expressed in Escherichia coli BL21 assessed as reduction in ATPase activity in presence of PEP, NADH and ATP by pyruvate kinase/lactic dehydrogenase based coupled enzyme assay
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 322.41, ALogP 3.58, HBA 5, HBD 2, PSA 76.96, QED 0.72
Compound (SMILES): CCN(Cc1ccccc1)C(=O)CN1Cc2cnn(C)c2Nc2ccccc21
InChIKey: VFASXXVLGLIHQQ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]-PK11195 from wild type TSPO (unknown origin) expressed in human HEK293T cells assessed as inhibitory constant incubated for 90 mins by microbeta scintillation counting method
Measurement: Ki = 41.3 nM (pChEMBL 7.380000114440918)
Descriptors: MW 375.48, ALogP 3.53, HBA 5, HBD 1, PSA 53.4, QED 0.74
Compound (SMILES): C[C@]12O[C@H](C[C@]1(O)C(=O)O)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O
InChIKey: LTAPSDDUMODIRU-WIDSHULWSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal His10-StrepII tagged human ROCK2 catalytic domain (1 to 553 residues) expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 467.44, ALogP 3.21, HBA 7, HBD 3, PSA 122.79, QED 0.33
Compound (SMILES): CC(C)S(=O)(=O)c1c(Cl)ccc(NC2=NC(=O)[C@H](C3CCCCC3)N2)c1O
InChIKey: JJJRSKYLYIDEHO-AWEZNQCLSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Antagonist activity in CXCR1 (unknown origin) expressed in human HEK293 cells co-expressing Galpha16 assessed as reduction in calcium immobilization pretreated with Fluo-4AM for 45 mins followed by compound addition and measured after 10 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 413.93, ALogP 3.07, HBA 6, HBD 3, PSA 107.86, QED 0.65
Compound (SMILES): C=CC(=O)Nc1ccc2nccc(Oc3ccc(C(=O)Nc4ccccn4)cc3)c2c1
InChIKey: HCWYTVLYULMQKD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full length N-terminal His6-tagged BTK expressed in baculovirus infected Sf9 cells using fluorescein labeled Blk/Lyntide substrate preincubated with enzyme for 60 mins followed by further incubation with substrate and ATP for 120 mins by IMAP assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 410.43, ALogP 4.8, HBA 5, HBD 2, PSA 93.21, QED 0.45
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc3oc(C(=O)c4cc5cc(O)ccc5[nH]4)cc3c2)no1
InChIKey: RADJMCVKNQBZOY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 D835Y mutant EAIYAAPFAKKK peptide as substrate in presence of 33P-gamma ATP by hotspot kinase assay
Measurement: IC50 = 4.84 nM (pChEMBL 8.3100004196167)
Descriptors: MW 458.47, ALogP 5.78, HBA 6, HBD 4, PSA 133.39, QED 0.25
Compound (SMILES): Nc1cc(-c2ccco2)nn1-c1ccc(F)cc1
InChIKey: RGUDCFNKNHZUIY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 243.24, ALogP 2.85, HBA 4, HBD 1, PSA 56.98, QED 0.75
Compound (SMILES): C[C@@H]1Cc2c(c(F)cc3[nH]ncc23)[C@@H](c2ccc(NC3CN(CCCF)C3)cn2)N1CC(F)(F)F
InChIKey: BKVJTTDWHITPNL-QKFKETGDSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells incubated for 18 to 22 hrs by immuno-fluorescence assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 494.51, ALogP 4.45, HBA 5, HBD 2, PSA 60.08, QED 0.48
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccn3ncnc3c2)[nH]1
InChIKey: MBOHSZYVCDRFBU-YADHBBJMSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using compound purified by traditional preparative HPLC work-flow
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 491.64, ALogP 3.94, HBA 7, HBD 2, PSA 108.28, QED 0.39
Compound (SMILES): CC(C)c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12
InChIKey: GSQOTVHUYJQPDR-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 in human whole blood assessed as reduction in PMA//anti-CD28 antibody-induced IL2 level pre-incubated for 1 hrs before stimulation with PMA//anti-CD28 antibody by MSD assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 432.28, ALogP 3.78, HBA 8, HBD 2, PSA 114.92, QED 0.51
Compound (SMILES): CCS(=O)(=O)N1CCN(Cc2ccc(Nc3nccc(Oc4c(C)cc(/C=C/C#N)cc4C)n3)cc2)CC1
InChIKey: QMCZYFZRSVQLTR-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation into template incubated for 1 hr by ELISA
Measurement: IC50 = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 532.67, ALogP 4.63, HBA 8, HBD 1, PSA 111.45, QED 0.4
Compound (SMILES): O=C(c1ccnc(Cl)c1)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIKey: RECLWZNGZSLNEU-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Inhibition of GPX4 in human LOX IMVI cells assessed as ferroptosis-mediated cell death measured as cell viability in presence of ferrostatin-1
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 460.79, ALogP 5.59, HBA 3, HBD 0, PSA 36.44, QED 0.48
Compound (SMILES): CCn1nc2c(c1Nc1nc(-c3ccc(-n4cnc(C)c4)c(OC)n3)cs1)CCCCC2
InChIKey: RJBHTARGFMGGBA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin) by fluorescence-based assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 449.58, ALogP 4.94, HBA 9, HBD 1, PSA 82.68, QED 0.42
Compound (SMILES): N#Cc1cnc(Nc2cc(NCC3CCNCC3)c(CCCO)cn2)cn1
InChIKey: ARCKEDFLGKMUNT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT-29 cells assessed as abrogation of etoposide-induced G2 checkpoint arrest by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.46, ALogP 1.82, HBA 8, HBD 4, PSA 118.78, QED 0.56
Compound (SMILES): CN1CC[C@@H](NC(=O)c2cc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)cs2)C1
InChIKey: PSPGYOROKVJHTA-CYBMUJFWSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate after 22 mins in presence of ATP by HTRF assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 444.95, ALogP 3.67, HBA 6, HBD 3, PSA 91.29, QED 0.56
Compound (SMILES): Cc1cc2c(-c3ccccc3)cnc(N[C@@H]3CCNC[C@H]3C(=O)NC3CCCCC3)c2[nH]c1=O
InChIKey: FTLZVHRUUXSLSQ-DHIUTWEWSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD2 (1 to 477 residues)/BD1 Y97A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 459.59, ALogP 3.74, HBA 5, HBD 4, PSA 98.91, QED 0.47
Compound (SMILES): CC(C)n1cc(-c2nc(Nc3ccc4c(c3)CCN(CCCCO)C4)ncc2F)cn1
InChIKey: FCRMQJJKNWTHLZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Mus musculus
UniProt: Q62120
Assay: Inhibition of JAK2 V617F mutant in mouse BaF3 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 424.52, ALogP 3.93, HBA 7, HBD 2, PSA 79.1, QED 0.53
Compound (SMILES): COc1ccc(Cl)cc1-c1nn(C)cc1NC(=O)c1cncc2[nH]nnc12
InChIKey: QKJLOYUZGXVPPN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (812 to 1132 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic mobility shift assay
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 383.8, ALogP 2.67, HBA 7, HBD 2, PSA 110.61, QED 0.56
Compound (SMILES): Cc1cc(NC(=O)c2occc2C)c(F)cc1N1C(=O)c2ccccc2C1=O
InChIKey: WMBNMWWQJFWLEY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 in presence of EC20 concentration of glutamate by calcium mobilization assay
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 378.36, ALogP 4.09, HBA 4, HBD 1, PSA 79.62, QED 0.7
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: DGBHJVFRAOSUBM-SSBALUJYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human glucagon receptor expressed in HEK293 cells assessed as induction of cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 0.119 nM (pChEMBL 9.920000076293945)
Descriptors: MW 4212.53
Compound (SMILES): COc1cc(OC)cc(-c2ccc3c(NC(=O)c4ccccc4NC(=O)C(C)(C)C)n[nH]c3c2)c1
InChIKey: CQTWRRLMGQVPBZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin)
Measurement: IC50 > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 472.55, ALogP 5.48, HBA 5, HBD 3, PSA 105.34, QED 0.34
Compound (SMILES): O=C(Nc1noc2ccccc12)N1C[C@H]2CN(Cc3ccc(-c4ccccc4)cc3)C[C@H]2C1
InChIKey: FRCSAUWSAXOLMX-ZRZAMGCNSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH1 incubated for 60 mins
Measurement: IC50 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 438.53, ALogP 5.09, HBA 4, HBD 1, PSA 61.61, QED 0.48
Compound (SMILES): C[C@H]1CN(Cc2cc(Cl)cc(NC(=O)CC(CCC(=O)O)c3ccccc3)c2Cl)CCN1C(=O)C1CCCC1
InChIKey: DPBAIRQRQTUHRD-AJZOCDQUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to RORgammat (unknown origin) in cell-free system
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 574.55, ALogP 6.19, HBA 4, HBD 2, PSA 89.95, QED 0.35
Compound (SMILES): Brc1cnc2c3ncccc3nn2c1
InChIKey: GSPOZQUHSNJMRL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by horse-radish peroxidase/Amplex Red coupled fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 249.07, ALogP 2.04, HBA 4, HBD 0, PSA 43.08, QED 0.61
Compound (SMILES): O=C1CCCCC1C1CC(=O)N(Cc2ccccc2)C1=O
InChIKey: VEXOJVXZKCAZML-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Inhibition of recombinant human COX2 expressed in baculovirus infected Sf21 cells using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by UV-visible spectrophotometric method
Measurement: IC50 = 19980 nM (pChEMBL 4.699999809265137)
Descriptors: MW 285.34, ALogP 2.32, HBA 3, HBD 0, PSA 54.45, QED 0.8
Compound (SMILES): COc1ccc(C)cc1NC(=O)Nc1ccc2c(c1)B(O)OC2
InChIKey: BZMNUTMZVYMDLE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 312.13
Compound (SMILES): C[C@@H](OCc1ccccc1)[C@@H](C#N)NC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)c1cc(C(C)(C)C)nn1C
InChIKey: WJFVNKKWXMSMCB-VEXUSMLFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K using Z-Leu-Arg-AMC as substrate measured after 20 mins
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 580.53, ALogP 4.43, HBA 6, HBD 2, PSA 109.04, QED 0.37
Compound (SMILES): c1ccc(C2CCN(C3CCc4ccccc4C3)CC2)cc1
InChIKey: PZHLMJNGQFKMCF-UHFFFAOYSA-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 cortex membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 291.44, ALogP 4.42, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIKey: AJNPQBGORGGVKZ-OAQYLSRUSA-N
Target: Signal transducer and activator of transcription 1/ 3 (PROTEIN COMPLEX), Mus musculus
UniProt: P42225
Assay: Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe binding to STAT1/STAT3 heterodimer in mouse NIH3T3 nuclear extract preincubated for 30 mins followed by hSIE probe addition by EMSA analysis
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 638.61, ALogP 5.83, HBA 5, HBD 2, PSA 115.22, QED 0.18
Compound (SMILES): CC(C)(C)CC(=O)Nc1cncc(-c2cc3c(-c4cc5cnccc5[nH]4)n[nH]c3cn2)c1
InChIKey: JIUXTJXMIALOMI-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 425.5, ALogP 4.94, HBA 5, HBD 3, PSA 112.24, QED 0.38
Compound (SMILES): N/C(=N/C(=O)NCCNC(=O)CF)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F
InChIKey: HDRGGMFVAYCHSL-UFTMZEDQSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Antagonist activity at Y1 receptor in human HEL cells assessed as reduction in pNPY-induced calcium mobilization preincubated for 15 mins followed by pNPY stimulation and measured immediately by Fura-2 dye based fluorescence assay
Measurement: IC50 = 0.05495 nM (pChEMBL 10.260000228881836)
Descriptors: MW 619.7, ALogP 1.81, HBA 5, HBD 7, PSA 187.04, QED 0.08
Compound (SMILES): CCN1CCC(c2ccc(/C(=C(/CCCO)c3ccccc3)c3cccc(O)c3)cc2)CC1.Cl
InChIKey: ZTOLBGZDBFZKGL-BXGDTPBJSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Binding affinity to ERRalpha (unknown origin) by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.62, ALogP 6.32, HBA 3, HBD 2, PSA 43.7, QED 0.4
Compound (SMILES): O=C(NO)c1ccc(Cn2c(=O)c(O)c(-c3ccccc3)c3ccccc32)cc1
InChIKey: MQIQPMPSVCYOGX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length N-terminal GST-tagged HDAC6 expressed in baculovirus infected Sf9 cells using Z-(Ac)Lys-AMC as substrate measured after 90 mins by fluorescence assay
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 386.41, ALogP 3.54, HBA 5, HBD 3, PSA 91.56, QED 0.37
Compound (SMILES): CO[C@@H](C)c1c(NC(=O)Nc2ccnc(C(F)(F)F)c2)cnc2cc(Cl)nn12
InChIKey: ZMPUACZRXUZAJD-QMMMGPOBSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 in human whole blood assessed as reduction in PMA//anti-CD28 antibody-induced IL2 level pre-incubated for 1 hrs before stimulation with PMA//anti-CD28 antibody by MSD assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 414.78, ALogP 4.15, HBA 6, HBD 2, PSA 93.44, QED 0.67
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc(N2CCOC[C@@H]2CO)n1
InChIKey: PTNGECQUMLKSMU-NEPJUHHUSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to recombinant human N-terminal GST-tagged mTOR (1360 to 2549 residues) expressed in baculovirus expression system measured after 60 mins by TR-FRET based LanthaScreen Eu kinase binding assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 437.45, ALogP 0.88, HBA 10, HBD 2, PSA 122.75, QED 0.7
Compound (SMILES): COc1cccc(CN2C3CCC2CC(NC(=O)c2ccc4ccccc4c2)C3)c1
InChIKey: VUVINUKZJWGVMG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from rat cerebral cortex 5HT1A receptor measured after 15 mins by liquid scintillation counter method
Measurement: Ki = 212.6 nM (pChEMBL 6.670000076293945)
Descriptors: MW 400.52, ALogP 4.77, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): CCN(CC)C(=O)c1cc2cc(C)ccc2n1Cc1cn[nH]n1
InChIKey: MLXKXDSAWDKXHP-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from wild-type human TSPO expressed in HEK293 cell membranes after 90 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 311.39, ALogP 2.6, HBA 4, HBD 1, PSA 66.81, QED 0.79
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)NCc1cccc2ccccc12
InChIKey: QSVKSIWAHNBTFT-LQJZCPKCSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human constitutive 20S proteasome beta 5 chymotrypsin-like activity
Measurement: IC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 638.78, ALogP 4.99, HBA 4, HBD 4, PSA 116.4, QED 0.16
Compound (SMILES): Cc1cc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)cc2c1C(=O)N(C(C)(C)C1CC1)C2
InChIKey: DJUGCQJEZFTMJE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human THP-1 cells assessed as reduction in Akt phosphorylation at S473 residue incubated for 60 mins measured after 120 mins by by alphalisa assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 422.53, ALogP 5.74, HBA 3, HBD 1, PSA 61.88, QED 0.46
Compound (SMILES): CC(C#Cc1cccc(C(=O)NCc2ccc(F)cc2C(F)(F)F)c1)N(O)C(N)=O
InChIKey: UIZHRZKRHLDEEW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) expressed in Escherichia coli BL21-(DE3) pre-incubated for 15 mins before AA substrate addition and measured after 10 mins by HPLC/UV assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 423.37, ALogP 3.28, HBA 3, HBD 3, PSA 95.66, QED 0.3
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: MHBZITODUMXIIA-MIIPUMSUSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential incubated for 5 mins by voltage-clamp assay
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 1621.87
Compound (SMILES): Cn1cc2cc(-n3nc4ccc(OCC(F)(F)F)nc4c(-c4ccc(Cl)cc4)c3=O)ccc2n1
InChIKey: MZZJRVUNJOCVMT-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A in human HCT-116 cells assessed as reduction in SAM incubated for 72 hrs by LC-MS/MS analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 485.85, ALogP 4.93, HBA 7, HBD 0, PSA 74.83, QED 0.36
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](C)CNC(=O)[C@@H](C)CNC(=O)[C@@H](NC(=O)[C@H](CCCCCNC(C)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCCNC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)NC[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCCNC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)CCCCCCCCCCCCCCCCCC(=O)O)[C@@H](C)O
InChIKey: IAXZVGLVQFXVIH-HZHQGGNBSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at RXFP1 endogenously expressed in human OVCAR-5 cells assessed as increase in IBMX-induced cAMP accumulation pretreated with IBMX for 40 mins followed by compound addition and measured after 30 mins in presence of 2 % HSA by HTRF assay
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 4491.46
Compound (SMILES): CC(C)N1CCN(Cc2ccc(-c3ccc4c(Cl)cc(C(N)=O)n4n3)cc2)CC1
InChIKey: CVCBYTQZVPPRSI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP-2 (unknown origin)
Measurement: IC50 = 1444.72 nM (pChEMBL 5.840000152587891)
Descriptors: MW 411.94, ALogP 3.28, HBA 5, HBD 1, PSA 66.87, QED 0.7
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cccs3)oc12
InChIKey: CMWVVGFRRJMPAE-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethoxyresorufin as substrate after 15 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 368.41, ALogP 4.7, HBA 6, HBD 0, PSA 57.9, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CSCC(=O)NCCCCNC(=O)CSC[C@H](NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N2CCCC2C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: JJUVINZJWYAOGR-WZACFIHESA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPY2R expressed in CHO cells assessed as inhibition of forskolin-induced intracellular cAMP accumulation incubated for 30 mins in presence of 10% FBS by HTRF assay
Measurement: EC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 4280.79
Compound (SMILES): C[C@H](NC(=O)Cn1nc2cnccn2c1=O)c1ccc(Cl)c(F)c1
InChIKey: LSXLAAWASGCBCK-VIFPVBQESA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 349.75, ALogP 1.56, HBA 6, HBD 1, PSA 81.29, QED 0.77
Compound (SMILES): N#Cc1ccc(-c2ccc([C@H]3C[C@@H]3NCC3CCN(CCCc4ccc(C(=O)NO)cc4)CC3)cc2)cc1
InChIKey: CVPCLIKFVRZOSV-JSOSNVBQSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 (unknown origin) using RHKKAc as substrate by fluorescence method
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 508.67, ALogP 5.13, HBA 5, HBD 3, PSA 88.39, QED 0.26
Compound (SMILES): O=C(N/N=C(\CS(=O)(=O)c1ccccc1)c1cc2ccccc2oc1=O)c1ccccc1
InChIKey: AONDWTZRLCVVRF-NJNXFGOHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 6 hrs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 446.48, ALogP 3.4, HBA 6, HBD 1, PSA 105.81, QED 0.28
Compound (SMILES): CC(=O)N[C@H]1[C@H]2[C@H](C(=O)O)[C@H]2[C@](N)(C(=O)O)[C@@H]1CSc1ccc(F)c(C)c1.Cl
InChIKey: DSMGWHZJRKUSME-JUFVRUDHSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Antagonist activity at human recombinant mGlu3 receptor stably expressed in golden hamster AV12 cells co-expressing rat EAAT1 assessed as reduction in DCG IV-induced inhibition of forskolin-stimulated cAMP accumulation preincubated for 20 mins followed by incubation with cAMP-d2 conjugate and anti-cAMP cryptate for 1 hr by HTRF assay
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 396.44, ALogP 1.09, HBA 5, HBD 4, PSA 129.72, QED 0.53
Compound (SMILES): CN(C)C1CCN(Cc2ccc(-c3ccc4c(Cl)cc(C(N)=O)n4n3)cc2)CC1
InChIKey: LDHUQQITRYLWDY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP-2 (unknown origin)
Measurement: IC50 = 1126 nM (pChEMBL 5.949999809265137)
Descriptors: MW 411.94, ALogP 3.28, HBA 5, HBD 1, PSA 66.87, QED 0.7
Compound (SMILES): Cc1cc(-c2ccc3c(c2)-c2nnc(Oc4cccc(Cl)c4F)n2CCO3)ccn1
InChIKey: IBBPPJIKHAEYMX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human liver microsomes CYP2D6 using dextromethorphan as substrate by MUX-MS/MS analysis
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 422.85, ALogP 5.29, HBA 6, HBD 0, PSA 62.06, QED 0.45
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](N)CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(N)=O)C(C)C
InChIKey: SUWXGFJVTBICKW-HDKAIKTRSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Agonist activity at APJ receptor in rat NRK-52E cells assessed as effect on cAMP accumulation incubated for 1 hr by cAMP-Glo assay
Measurement: EC50 = 8.83 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1282.61
Compound (SMILES): CNC(=O)C[C@@H](NC(=O)[C@@H](CCc1ccccc1)NC(=O)c1c(C)noc1-c1snnc1C)c1ccc(C(F)(F)F)cc1
InChIKey: RWENGGARDXLTTR-FGZHOGPDSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of 6His/thrombin cleavage site-fused Avi-tagged dephosphorylated MER (unknown origin) (R528 to M999 residues) using Axltide (CKKSRGDYMTMQJG-acid) peptide as substrate preincubated for 30 mins followed by substrate and ATP addition at Km concentration measured after 120 mins by RapidFire LC-MS analysis
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 614.65, ALogP 4.55, HBA 8, HBD 3, PSA 139.11, QED 0.23
Compound (SMILES): NS(=O)(=O)N1CC[C@H](CNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)C1
InChIKey: PTMVAXIURPPRBZ-MRVPVSSYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 146.4 nM (pChEMBL 6.829999923706055)
Descriptors: MW 478.3, ALogP 1.16, HBA 8, HBD 4, PSA 158.97, QED 0.21
Compound (SMILES): CC(=N)N1CCC(Oc2ccc3c(c2)C(=O)NS(=O)(=O)N3Cc2ccc3ccc(C(=N)N)cc3c2)CC1
InChIKey: IHSDXXXDFMCCRE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Mus musculus
UniProt: O88947
Assay: Inhibition of mouse FXa
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 520.62, ALogP 2.96, HBA 6, HBD 4, PSA 152.67, QED 0.3
Compound (SMILES): CNc1nc(C)nc(N2CCC(NC(=O)NC34CC5CC(CC(C5)O3)C4)CC2)n1
InChIKey: QCIVPHBJPYPQMF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 401.52, ALogP 1.79, HBA 7, HBD 3, PSA 104.3, QED 0.71
Compound (SMILES): COc1cccc(C2CC(c3ccccc3)=NN2C(=O)Cn2c(=O)oc3ccc(Cl)cc32)c1
InChIKey: XFQLNTFSFMCCLG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using p-tyramine as substrate incubated for 30 mins by Amplex red reagent based fluorescence analysis
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 461.91, ALogP 4.63, HBA 6, HBD 0, PSA 77.04, QED 0.43
Compound (SMILES): CC(=O)N1CCC2(CC1)c1cc(C(=O)NCc3ccc(F)cc3Cl)ccc1N(S(=O)(=O)c1ccc(F)cc1)C2C1CC1
InChIKey: WGBKIEKXNPAWLO-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO-K1 cells assessed as inhibition of buserelin-induced response preincubated for 20 mins followed by buserelin addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 614.11, ALogP 5.42, HBA 4, HBD 1, PSA 86.79, QED 0.4
Compound (SMILES): O=C(Nc1ccnnc1)c1n[nH]c2ccc(-c3cccnc3)cc12
InChIKey: DWPMHGTVEACENT-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 316.32, ALogP 2.67, HBA 5, HBD 2, PSA 96.45, QED 0.61
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: ISNMBSANRPAHKU-ZCIZQTBXSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential incubated for 5 mins by voltage-clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1613.85
Compound (SMILES): Oc1ccc(-c2nnc(N3CCN(c4ccccn4)CC3)o2)cc1
InChIKey: BQNZOYNZEQEQRF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 323.36, ALogP 2.16, HBA 7, HBD 1, PSA 78.52, QED 0.79
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2ccc(OC)cc2)[C@@H](C)C1
InChIKey: VNYNESZZUYHYMK-DOTOQJQBSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 817 nM (pChEMBL 6.090000152587891)
Descriptors: MW 407.52, ALogP 3.4, HBA 5, HBD 3, PSA 82.28, QED 0.58
Compound (SMILES): CC(=O)Nc1nc2cc(-c3cc(C)c4c(c3)CN([C@@H](C)C3CC3)C4=O)ccc2[nH]1
InChIKey: FGRYSELYJLRQCW-ZDUSSCGKSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant N-terminal FLAG-tagged full-length human PI3K p110beta/human p85alpha co- expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.47, ALogP 4.25, HBA 3, HBD 2, PSA 78.09, QED 0.7
Compound (SMILES): CCC(Nc1nnc(-c2ccc(OC)cc2)o1)[C@H]1CC[C@@H](c2ccnc3c(F)cc(F)cc32)CC1
InChIKey: UYVWUMCZRNBTEH-LDSCYUJKSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of IDO1 in recombinant IFN-gamma induced mouse M109 cells incubated for 18 hrs by fluorescence microplate reader assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 478.54, ALogP 6.74, HBA 6, HBD 1, PSA 73.07, QED 0.32
Compound (SMILES): O=C(c1ccccc1-n1nccn1)N1C2CCC1C(Oc1ccc(C(F)(F)F)cn1)C2
InChIKey: AXBDWANXRUPESE-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Rat and Human Orexin 1 Receptor Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expressing rat orexin 1 receptor (Genebank accession number NM_001525) or Chinese ovary cells (CHO) stably expressing human orexin 1 receptor (Genebank accession number NM_001526) were grown to confluency in DMEM (Hyclone, cat #SH30022), 10% FBS, 1× Pen/Strep, 1× sodium pyruvate, 10 mM HEPES, 600 μg/mL G418 and DMEM/F12 (Gibco, Cat #11039), 10% FBS, 1× Pen/Strep, 600 μg/mL G418 media, respectively on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phosphate Buffered Saline 1× with Calcium and Magnesium, Cat #SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K×G, 5 min at 4° C.), the supernatant was aspirated and the pellets frozen and stored at −800 C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #11836145001) per 50 mL. Each cell pellet from a 15 cm plate was resuspended in 10 mL, stored on ice, and homogenized for 45 sec prior to addition to the reactions. Competition binding experiments in 96 well polypropylene plates were performed using [3H]-(1-(5-(2-fluoro-phenyl)-2-methyl-thiazol-4-yl)-1-((S)-2-(5-phenyl-(1,3,4)oxadiazol-2-ylmethyl)-pyrrolidin-1-yl)-methanone) (Moraveck Corporation, specific activity=35.3 Ci/mmol), diluted to a 10 nM concentration in PBS (4 nM final). Compounds were solubilized in 100% DMSO (Acros Organics, Cat. #61042-1000) and tested over a range of 7 concentrations (from 0.1 nM to 10 μM). The final concentration of DMSO in the reactions is equal to or less than 0.1%. Total and nonspecific binding was determined in the absence and presence of 10 μM almorexant. The total volume of each reaction is 200 μL (20 μL of diluted compounds, 80 μL of [3H]-(1-(5-(2-fluoro-phenyl)-2-methyl-thiazol-4-yl)-1-((S)-2-(5-phenyl-(1,3,4)oxadiazol-2-ylmethyl)-pyrrolidin-1-yl)-methanone) diluted in PBS and 100 μL of the cell suspension). Reactions were run for 60 min at room temperature and terminated by filtration through GF/C filter plates (PerkinElmer, Cat. #6005174) presoaked in 0.3% polyethylenimine using the cell harvester (PerkinElmer Filtermate). The plates were washed 3 times by aspirating 30 ml PBS through the plates. Plates were dried in 55° C. oven for 60 min, scintillation fluid was added, and the radioactivity was counted on a Topcount (Packard).
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 429.4, ALogP 3.51, HBA 6, HBD 0, PSA 73.14, QED 0.63
Compound (SMILES): COc1cccc(Nc2c(C(N)=O)ccc3c(C)cc(S(=O)(=O)c4cccc(C(=O)Nc5ccc(C#CCCCNC[C@@H](O)c6ccc(O)c7[nH]c(=O)ccc67)cc5)c4)cc23)c1
InChIKey: CESHXWXLOJIPHC-VZUYHUTRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at recombinant human beta2 adrenergic receptor expressed in CHO cells in presence of [3H](-)CGP12177
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 849.97, ALogP 7.09, HBA 10, HBD 7, PSA 212.94, QED 0.04
Compound (SMILES): Nc1ccc(-c2nc(N3CCOCC3)c3ncn(CCCCCC(=O)NO)c3n2)cn1
InChIKey: FYKSINUYVKUXMV-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full-length recombinant p110alpha/p85alpha co-expressed in baculovirus expression system using PIP2:PS lipid as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.48, ALogP 1.37, HBA 10, HBD 3, PSA 144.31, QED 0.28
Compound (SMILES): Cc1cc(C(=O)O)nc(N2CCC(COc3ccccc3C(F)(F)F)C2)n1
InChIKey: YNIAPSNMAZHUHD-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-all-trans-retinol from MBP-tagged RBP4 (unknown origin) expressed in Escherichia coli assessed as reduction in untagged Eu-labelled TTR-RBP4 interaction measured after overnight incubation by HTRF assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 381.35, ALogP 3.41, HBA 5, HBD 1, PSA 75.55, QED 0.86
Compound (SMILES): C=CC(c1ccccc1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12
InChIKey: ZOHOTHWMIQFAAD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPARdelta (unknown origin) by TR-FRET assay
Measurement: Ki = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 370.4, ALogP 5.19, HBA 4, HBD 2, PSA 70.67, QED 0.49
Compound (SMILES): CC1(N)CCN(c2cnc(Sc3ccccc3Cl)c(N)n2)CC1
InChIKey: HPRNFWNEHIBURH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Q-patch assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 349.89, ALogP 3.18, HBA 6, HBD 2, PSA 81.06, QED 0.89
Compound (SMILES): CS[C@@H](Cn1nnc2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccc21)N(O)C=O
InChIKey: VVTZCIBPJIURIN-QHCPKHFHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AchE expressed in HEK293 cells using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 451.55, ALogP 2.2, HBA 8, HBD 1, PSA 83.72, QED 0.19
Compound (SMILES): C=CC(c1ccc(O)c(OC)c1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12
InChIKey: AIWFCANTYRMORD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPARdelta (unknown origin) by TR-FRET assay
Measurement: Ki = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 416.43, ALogP 4.9, HBA 6, HBD 3, PSA 100.13, QED 0.4
Compound (SMILES): C=CC(=O)N1CC(O)(c2c[nH]c3ncnc(-c4cc(F)cc(NC(=O)c5ccc(C6CC6)cc5)c4C)c23)C1
InChIKey: DFJYTLMRYODQOH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length human unphosphorylated BTK using FITC-Ahx-TSELKKVVALYDYMPMNAND-NH2 as substrate incubated for 60 mins in presence of ATP at Km concentration
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 511.56, ALogP 4.42, HBA 5, HBD 3, PSA 111.21, QED 0.33
Compound (SMILES): COc1ccc(CNC(=O)/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC[C@]2(C)CCc3c(C)c(O)c(C)c(C)c3O2)cc1
InChIKey: CTGUGPJDIVDBMT-RSLCYTJCSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL cells assessed as reduction in LTB4, 5-H(P)ETE, 12-HETE and 15-HETE products formation using arachidonic acid as substrate preincubated for 10 mins followed by addition of substrate and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 573.82, ALogP 8.91, HBA 4, HBD 2, PSA 67.79, QED 0.19
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1[nH]c(-c2ccccc2F)nc1C#N
InChIKey: KVQDFPCKXYVWSX-GGAORHGYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 22540 nM (pChEMBL 4.650000095367432)
Descriptors: MW 493.63, ALogP 4.91, HBA 5, HBD 2, PSA 101.88, QED 0.43
Compound (SMILES): O=C(Nc1cncc(-c2cnc3[nH]nc(-c4nc5c(-c6cccc(F)c6)cncc5[nH]4)c3c2)c1)C1CC1
InChIKey: HIIPQLXWGLFWDM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 490.5, ALogP 5.11, HBA 6, HBD 3, PSA 125.13, QED 0.31
Compound (SMILES): O=C(O)c1csc2cc(N3CCC(F)(COCc4c(-c5ccccc5F)noc4C4CC4)CC3)ccc12
InChIKey: UXHMCHZIXBEVDZ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in HEK293 cells measured after 18 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 524.59, ALogP 6.8, HBA 6, HBD 1, PSA 75.8, QED 0.27