lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CN2C(=O)/C(=N\C(=S)NCc3cc4ccccc4cc3O)c3ccccc32)cc1
InChIKey: ZYMZQHMSNAYCEI-BXVZCJGGSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE (unknown origin) using Hippuryl-L-Histidyl-L-Leucine as substrate after 60 mins by colorimetric method
Measurement: IC50 = 7.64 nM (pChEMBL 8.119999885559082)
Descriptors: MW 481.58, ALogP 4.96, HBA 4, HBD 2, PSA 74.16, QED 0.39
Compound (SMILES): CC(C)c1ccc2c(c1)C(=O)C[C@H]1[C@@](C)(CNC(=O)c3ccccc3)CCC[C@]21C
InChIKey: NKIAPGMBTZPDBZ-WYMJOSIYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor (unknown origin)
Measurement: IC50 = 83800 nM (pChEMBL 4.079999923706055)
Descriptors: MW 403.57, ALogP 5.89, HBA 2, HBD 1, PSA 46.17, QED 0.69
Compound (SMILES): COc1cc(-c2cnc3c(N4CCO[C@@H](C)C4)snc3c2)ccc1N
InChIKey: PVQOUORBZGWMAM-NSHDSACASA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to DNA-tagged human GAK expressed in Escherichia coli BL21 using immobilised ligand incubated for 1 hr by quantitative PCR
Measurement: Kd = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 356.45, ALogP 3.17, HBA 7, HBD 1, PSA 73.5, QED 0.73
Compound (SMILES): CCCCCCCCC(=O)c1cccc(O)c1-c1cc2c(C(=O)CCCCCCCC)cccc2o1
InChIKey: RWTGIYYLAPLYAR-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of CE1 in human liver microsomes using D-Luciferin methyl ester as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 490.68, ALogP 9.67, HBA 4, HBD 1, PSA 67.51, QED 0.15
Compound (SMILES): CCOC(=O)c1cc2c(NC(=O)C34CC5CC(CC(C5)C3)C4)cccc2n(Cc2ccc(OC)cc2)c1=O
InChIKey: JILQZPDIXOMJRK-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced EtBr uptake after 2 hrs by fluorescence assay relative to control
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 514.62, ALogP 5.39, HBA 6, HBD 1, PSA 86.63, QED 0.43
Compound (SMILES): N#Cc1cccc(-c2nc(Nc3cc(C4CC4)[nH]n3)c3ccccc3n2)c1
InChIKey: BKVJIBAADPVALB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis PknB (M1 to G279 residues) expressed in Escherichia coli BL21 (DE3) cells using [T-33P]ATP as substrate after 50 mins in presence of GarA by liquid scintillation method
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 352.4, ALogP 4.51, HBA 5, HBD 2, PSA 90.28, QED 0.56
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc2c(c1)B(O)OC2
InChIKey: NJJXBQAWUZTEGD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Cryptococcus neoformans
UniProt: Q3I4V7
Assay: Inhibition of Cryptococcus neoformans Can2 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 302.53
Compound (SMILES): COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3C[C@@H]4C(C(=O)OC)=CO[C@@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@H](C)O3)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12
InChIKey: QTDHQCKCGBMUBJ-FTDJHCOISA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6-Induced STAT3 activation (unknown origin) expressed in human HepG2 cells expressing pSTAT3-luciferase pre-incubated for 1 hr before IL-6 stimulation for 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 52600 nM (pChEMBL 4.28000020980835)
Descriptors: MW 762.76, ALogP -2.5, HBA 19, HBD 7, PSA 268.05, QED 0.12
Compound (SMILES): COC(=O)[C@@]12C=C[C@@H](CC(=O)NCc3ccc(Cl)cc3)C[C@@H]1CC(C)=C[C@H]2/C=C(\Cl)c1ccc(C(=O)O)cc1
InChIKey: KYNSNNQVXCQJPO-XAGTVPJJSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of FITC-AhxBak-OH binding to human 45-84/C37 Bcl-xL after 2 hrs by fluorescent polarization assay
Measurement: Ki = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 568.5, ALogP 6.64, HBA 4, HBD 2, PSA 92.7, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(C[Se]c2ccc(NC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)cc2)cc1
InChIKey: SCFBGVNONQUTPR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 755.4 nM (pChEMBL 6.119999885559082)
Descriptors: MW 730.68
Compound (SMILES): N#Cc1cccnc1N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)cc(F)c2F)CC1
InChIKey: AKIZEYGVQGBATQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) by ELISA
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 486.48, ALogP 3.02, HBA 6, HBD 1, PSA 105.98, QED 0.48
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(Nc3ccccc3)cc2)[C@H]1NC(C)=O
InChIKey: ZRVDQAWETVMTBF-JIMJEQGWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/California/04/2009(H1N1)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 to 60 mins by chemiluminescence assay
Measurement: IC50 = 66.72 nM (pChEMBL 7.179999828338623)
Descriptors: MW 465.59, ALogP 4.38, HBA 5, HBD 4, PSA 99.69, QED 0.39
Compound (SMILES): COc1ccc(C(=O)CCCCN2CCc3cc(OC)c(OC)cc3C2)c(OC)c1
InChIKey: RRMZLAPWHMMVCV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 413.51, ALogP 4.13, HBA 6, HBD 0, PSA 57.23, QED 0.43
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)CSC(=S)N/N=C/c2cccnc2)cc1
InChIKey: KHQAYEWCFXQLJP-CIAFOILYSA-N
Target: Cystathionine gamma-lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P32929
Assay: Inhibition of cystathionine gamma-lyase (unknown origin) assessed as reduction in cysteine formation from CPM using L-cystathionine pre-incubated for 15 min followed by L-cystathionine and CPM addition and measured after 7 mins by fluorescence-based primary assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 386.55, ALogP 3.96, HBA 5, HBD 2, PSA 66.38, QED 0.46
Compound (SMILES): COc1ccc(CNC(=O)c2cccc(C(C)Oc3ccnc(Nc4ncccn4)c3)c2)cc1OC
InChIKey: DCVDIUDYOUIQBI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of recombinant human GST-tagged ROS1 expressed in baculovirus expression system by Z'LYTE assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 485.54, ALogP 4.7, HBA 8, HBD 2, PSA 107.49, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)c2ccc(O)c3ncccc23)cc1
InChIKey: ZCPYGPOWCHKHAR-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of c-terminal hexa-His tagged human MB-COMT expressed in HEK293 cell membrane homogenate using norepinephrine as substrate after 1 hr in presence of SAM by MTase glo methyltransferase assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 299.35, ALogP 3.08, HBA 4, HBD 1, PSA 67.26, QED 0.79
Compound (SMILES): C#CCNCc1cn(-c2cc(NC(=S)NCC)ncn2)cn1
InChIKey: LVRTVCFAWJLSPS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex homogenate using acetylthiocholine iodide as substrate after 20 mins by Ellman's method
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 315.41, ALogP 0.69, HBA 6, HBD 3, PSA 79.69, QED 0.41
Compound (SMILES): Cn1c(-c2ccc(O)cc2)nc2c(NC3CCCC3)ncnc21
InChIKey: OKFLBAVQKOJGFD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at recombinant human adenosine A1 receptor transfected in CHO cells assessed as inhibition of CCPA-induced cAMP accumulation preincubated for 10 mins followed by CCPA addition by GloSensor cAMP assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 309.37, ALogP 3.09, HBA 6, HBD 2, PSA 75.86, QED 0.78
Compound (SMILES): COc1ccc(Nc2nc(Cl)nc(Nc3ccc(F)c(Cl)c3)n2)cc1
InChIKey: XQXWVVKTZURFKG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by spectroscopy based Ellman's method
Measurement: IC50 = 1639 nM (pChEMBL 5.789999961853027)
Descriptors: MW 380.21, ALogP 4.81, HBA 6, HBD 2, PSA 71.96, QED 0.66
Compound (SMILES): C/C(=N/Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)C1CC1
InChIKey: FFDARHATSKPIMY-SXGWCWSVSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 302.36, ALogP 3.92, HBA 6, HBD 1, PSA 80.42, QED 0.52
Compound (SMILES): Cc1cc(S(=O)(=O)N2CCCC2)c2cccnc2c1O
InChIKey: DTPZWHQTSZIFFP-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of c-terminal hexa-His tagged human MB-COMT expressed in HEK293 cell membrane homogenate using norepinephrine as substrate after 1 hr in presence of SAM by MTase glo methyltransferase assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 292.36, ALogP 2.03, HBA 4, HBD 1, PSA 70.5, QED 0.92
Compound (SMILES): COc1cc(/C=C(\C)C(=O)c2ccc(Cl)cc2)ccc1O
InChIKey: OTAHMQZJSKPTHC-PKNBQFBNSA-N
Target: Stromal cell-derived factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48061
Assay: Binding affinity to Texas Red-labelled CXCL12 (unknown origin) assessed as inhibition of CXCL12-Texas Red binding to EGFP-labeled human CXCR4 expressed in HEK293 cell membranes pre-incubated for 1 hr by FRET-based binding assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 302.76, ALogP 4.34, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): CCc1ccc(-c2nsc(CC)c2COc2ccc(CCC(=O)O)c(C)c2C)cc1
InChIKey: ZGQGKHWHGMQQJZ-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 short splice variant expressed in HEK293 cells assessed as increase in intracellular calcium flux incubated for 30 mins measured for 300 secs at 1 sec interval by Fluo-4 NW dye based FLIPR assay
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 423.58, ALogP 6.15, HBA 4, HBD 1, PSA 59.42, QED 0.45
Compound (SMILES): Cc1cccc(Cn2c(CC(C)(C)C)nc3c(N4CCNCC4)ccnc32)c1
InChIKey: ZAAUNNLVKCGLPH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 377.54, ALogP 3.79, HBA 5, HBD 1, PSA 45.98, QED 0.75
Compound (SMILES): CN1CCN(c2ccc3c(c2)CN(C(=O)OCc2ccccc2)CC3)CC1
InChIKey: QAGWEHWRYBCHRQ-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 brain membrane by microbeta scintillation counting method
Measurement: Ki = 314 nM (pChEMBL 6.5)
Descriptors: MW 365.48, ALogP 3.13, HBA 4, HBD 0, PSA 36.02, QED 0.84
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cnc(Cl)c(NS(=O)(=O)c3ccccc3)c2)s1
InChIKey: VULGUOVYKQGGKY-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 PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 10 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 422.92, ALogP 3.93, HBA 6, HBD 2, PSA 101.05, QED 0.61
Compound (SMILES): COc1ccc2c(c1)c(C(=O)Nc1cc(C(=O)O)cc(-c3ccc4c(cnn4C)c3)c1)cn2C(C)=O
InChIKey: NGKIKRBOHSYWEW-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of biotinylated-H4KAc4 binding to human His6-tagged CBP (R1081 to G1197 residues) expressed in Escherichia coli BL21(DE3) after 2.5 hrs by luminescence-based AlphaScreen assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 482.5, ALogP 4.81, HBA 7, HBD 2, PSA 115.45, QED 0.37
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OCc2ccc(C(=O)NC3CCCc4ccccc43)cc2)cc1
InChIKey: NSPKUWYYMSXUEV-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in HEK293 cells assessed as increase in calcium mobilization by Fluo-8 dye based fluorescence assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 467.57, ALogP 5.65, HBA 3, HBD 2, PSA 75.63, QED 0.42
Compound (SMILES): CN(C)C(=O)CN1C(=O)c2cccc3c(S(=O)(=O)N4CCCC4)ccc1c23
InChIKey: JMCNOSHMGWZTLR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 bromodomain-1 (unknown origin) expressed in Escherichia coli BL21(DE3) using SGRGK(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K-Biotin as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by Alphascreen assay
Measurement: IC50 = 18720 nM (pChEMBL 4.730000019073486)
Descriptors: MW 387.46, ALogP 1.67, HBA 4, HBD 0, PSA 78, QED 0.8
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCC2(CC1)CCN(C(=O)C1CC1)CC2
InChIKey: WNSCHUNLCBKWPT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to PARP1 in human OVCAR8 cells assessed as reduction in [125I]-KX1 binding by gamma counting analysis
Measurement: IC50 = 44.3 nM (pChEMBL 7.349999904632568)
Descriptors: MW 502.59, ALogP 3.91, HBA 4, HBD 1, PSA 86.37, QED 0.59
Compound (SMILES): Brc1ccc2[nH]c(-c3cncn3CC3CCCCN3)cc2c1
InChIKey: KAKIPBBHSOKMEY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in HEK293 cells assessed as reduction in kynurenine production after 30 mins
Measurement: EC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 359.27, ALogP 3.94, HBA 3, HBD 2, PSA 45.64, QED 0.74
Compound (SMILES): Cn1cnc(S(=O)(=O)N2CC(Nc3cccc(Cl)c3)C(c3ccc(F)cc3)C2)c1
InChIKey: KAWLEQDIBOZKFD-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]N-Methyl-SSR504734 binding to human recombinant GlyT1c expressed in CHO cell membranes incubated for 1 hr by liquid scintillation spectrometry
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 434.92, ALogP 3.48, HBA 5, HBD 1, PSA 67.23, QED 0.67
Compound (SMILES): CC(C)C[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2cc(-c3ccccc3)nc(N)n2)c1
InChIKey: FDKDOHYGEOEKBT-SFHVURJKSA-N
Target: Leucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2J5
Assay: Inhibition of human LeuRS assessed as reduction in ATP consumption
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 439.54, ALogP 2.57, HBA 7, HBD 3, PSA 141.06, QED 0.51
Compound (SMILES): CCCCCCN1C(=O)CC(SC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)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](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C(C)C)C1=O
InChIKey: MPTGIQASPZFORM-OJDZRQCZSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human GCGR expressed in HEK293 cells assessed as increase in cAMP accumulation after 20 mins by HTRF assay
Measurement: EC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 3679.12
Compound (SMILES): O=C(C1CCCCC1)N1CC2CCCCC2C1
InChIKey: UWJOASJEVPHPSD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human liver microsomes using [3H]cortisone as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by scintillation proximity assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 235.37, ALogP 3.22, HBA 1, HBD 0, PSA 20.31, QED 0.68
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCNC(N)=O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: YWGJWTHBVOJPGF-OSQBDTDHSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at recombinant human GST-tagged FXR LBD (193 to 472 residues) expressed in baculovirus-infected insect cells assessed as recruitment of biotinylated SRC1 peptide measured after 1 hr by Alphascreen assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 434.67, ALogP 4.31, HBA 3, HBD 4, PSA 95.58, QED 0.52
Compound (SMILES): CCn1cc(-c2ccnc(Nc3ccc(OC)cc3OC)n2)c2ccccc21
InChIKey: ZVKAWQPJAJOJKX-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant full length human N-terminal GST-tagged MNK2 expressed in baculovirus expression system using N-terminal TAMRA-labeled eIF4E (202 to 214 residues) as substrate by IMAP TR-FRET assay
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 374.44, ALogP 4.88, HBA 6, HBD 1, PSA 61.2, QED 0.52
Compound (SMILES): FC(F)Cc1cc2c(N3CCC4(CCN(Cc5ccc(N6CCOCC6)cc5)C4)C3)ncnc2s1
InChIKey: GNAOEQPYQYRVEA-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of biotinylated MLL-1 derived biotinylated Btn-PEG2- PEG2-S-Nva-RWRFPARPGTT-Amide binding to recombinant full length N-terminal His-tagged menin (unknown origin) expressed in Escherichia coli incubated for 10 mins by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 499.63, ALogP 4.44, HBA 7, HBD 0, PSA 44.73, QED 0.5
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@@H](OC(=O)c3c(F)c(F)c(N=[N+]=[N-])c(F)c3F)C[C@]12C
InChIKey: AWNCAUIWMWPQMB-WOEDLXMYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Positive allosteric modulation of human GABAA receptor alpha1beta2gamma2L expressed in Xenopus laevis oocytes assessed as potentiation of GABA chloride current incubated for 15 to 25 secs by two-electrode voltage clamp assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 551.58, ALogP 6.93, HBA 5, HBD 1, PSA 112.36, QED 0.11
Compound (SMILES): COc1cc2nc(N3CCC[C@@H](N)C3)nc(N)c2cc1OC
InChIKey: NZORUWSOGKMFNY-SECBINFHSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human alpha1D adrenoceptor expressed in CHO cell membranes after 30 mins
Measurement: Ki = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 303.37, ALogP 1.16, HBA 7, HBD 2, PSA 99.52, QED 0.88
Compound (SMILES): Cc1nc(C(=O)O)c(O)c(=O)[nH]1
InChIKey: FUTPBJCUJFNKLP-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of human cytomegalovirus pHAR-UL89C expressed in Escherichia coli Rosette using Digoxigenin-labeled 5'-taatcgccttgcagcacatccccattcgccagctggcgtaatagcgaagaggcccgca ssDNA as substrate preincubated for 15 mins followed by substrate addition for 30 mins by plate reader assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 170.12, ALogP -0.52, HBA 4, HBD 3, PSA 103.28, QED 0.53
Compound (SMILES): CC(C)(C)c1ccc(OCCCN2CCN(c3cnccn3)CC2)cc1
InChIKey: ZBQSLBUYMUASJV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from recombinant human H3 receptor expressed in HEK293 cells after 90 mins by liquid scintillation counting method
Measurement: Ki = 8740 nM (pChEMBL 5.059999942779541)
Descriptors: MW 354.5, ALogP 3.37, HBA 5, HBD 0, PSA 41.49, QED 0.74
Compound (SMILES): CCN(c1cc2occc2c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: YIDPRJWWYAEHJU-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09028
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 437.54, ALogP 3.98, HBA 5, HBD 2, PSA 87.57, QED 0.61
Compound (SMILES): O=C(Nc1cc(-c2cccc(O)c2)cc2[nH]ncc12)c1ccccn1
InChIKey: IFHBPTUQPBCQRT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) using TAMRA-ERMRPRKRQGSVRRRV-NH2 as substrate pretreated for 30 mins followed by substrate addition measured after 1 hr by IMAP assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 330.35, ALogP 3.58, HBA 4, HBD 3, PSA 90.9, QED 0.54
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C)[C@@H](C)O
InChIKey: NTXDPDHLRNNJCJ-QWMKDVIXSA-N
Target: Telomeric repeat-binding factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15554
Assay: Displacement of 5-((2R,6S,9S,12S,15S,18S,21S,24S)-3-((S)-2-((S)-1-amino-3-methyl-1-oxobutan-2-ylcarbamoyl)pyrrolidine-1-carbonyl)-15-(4-aminobutyl)-2-hydroxy-12-(4-hydroxybenzyl)-6,9,18,24-tetraisobutyl-21-methyl-5,8,11,14,17,20,23,26,29-nonaoxo-4,7,10,13,16,19,22,25,28-nonaazatetratriacontan-34-ylcarbamoyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from TRF2 TRFH domain (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Ki = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 1171.49
Compound (SMILES): CCOc1cc2c(Cl)ncnc2cc1OC
InChIKey: DEETUTHTBFVLAH-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human GFP-fused NPP1 expressed in COS7 cells using pnp-TMP as substrate after 60 mins
Measurement: Ki = 1311 nM (pChEMBL 5.880000114440918)
Descriptors: MW 238.67, ALogP 2.69, HBA 4, HBD 0, PSA 44.24, QED 0.77
Compound (SMILES): COc1cc2ncc(-c3cccc(O)c3)n2cc1S(=O)(=O)C(C)(C)C
InChIKey: VNCGEIVKUYOJDI-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length RIPK2 (unknown origin) pretreated for 30 mins followed by ATP addition measured after 2 hrs by ADP-d2 tracer based fluorescence assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 360.44, ALogP 3.29, HBA 6, HBD 1, PSA 80.9, QED 0.78
Compound (SMILES): O=C1C2CN(Cc3ccc(Cl)cc3)CCN2C(=O)N1OC(=O)N1CCOc2ccccc21
InChIKey: OZPZCETZTBBQBO-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of rhodamine-tagged FP probe binding to NOTUM in human SW620 cells conditioned media pretreated for 30 mins followed by rhodamine-tagged FP probe addition and measured after 30 mins by SDS-PAGE fluorescence analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 456.89, ALogP 2.74, HBA 6, HBD 0, PSA 82.63, QED 0.66
Compound (SMILES): CCOC(=O)CCN1CCN(c2ccc3c(c2)CN(C(=O)OCc2ccccc2)C3)CC1
InChIKey: VPVXEPWFTGBGGT-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 brain membrane by microbeta scintillation counting method
Measurement: Ki = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 437.54, ALogP 3.41, HBA 6, HBD 0, PSA 62.32, QED 0.62
Compound (SMILES): CC(C)CN(Cc1ccc(C(=O)NO)cc1)C(=O)Nc1ccccc1
InChIKey: MGDBLROTBHDXRS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length HDAC1 expressed in baculovirus infected Sf9 insect cells using p53 (379 to 382 residues) derived RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 6130 nM (pChEMBL 5.210000038146973)
Descriptors: MW 341.41, ALogP 3.5, HBA 3, HBD 3, PSA 81.67, QED 0.56
Compound (SMILES): Cc1ccc(CC2Cc3cccc(OCC4CCCCC4)c3C2=O)cc1
InChIKey: NMEZHTGCEYPXMT-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse Y16 cells assessed as reduction in cell proliferation after 48 hrs by WST-1 assay
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 348.49, ALogP 5.55, HBA 2, HBD 0, PSA 26.3, QED 0.71
Compound (SMILES): Cc1cnc2c(N)c(C(=O)NCCc3cc(F)c(N4CC5CCC(C4)N5)cc3F)sc2n1.Cl
InChIKey: AWHVKIOGUZXTOT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant human His6-tagged USP25 expressed in baculovirus infected Sf21 insect cells using Ub-Rh110 as substrate pretreated for 30 mins followed by substrate addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 458.54, ALogP 2.77, HBA 7, HBD 3, PSA 96.17, QED 0.54
Compound (SMILES): Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc2c1[nH]c(=O)c1ccccc12
InChIKey: ZJIJGQSUYGWVGU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at PR in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity measured after 24 hrs
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 375.27, ALogP 4.3, HBA 2, HBD 2, PSA 53.09, QED 0.49
Compound (SMILES): C#CC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc4c[nH]c5ccc(Br)cc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: LOADHVYUBPJNOR-ZEGFWLDJSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells at holding potential of -125 mV after 10 mins by patchxpress-based electrophysiology assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 3777.34
Compound (SMILES): CSC1=N/C(=C\c2cccc(OCc3ccc(Cl)cc3)c2)C(=O)N1C
InChIKey: QDRIEIXVKFKNBJ-BOPFTXTBSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at recombinant human GPR18 expressed in CHO cells assessed as increase in beta-arrestin recruitment incubated for 60 mins measured for 1 sec by luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.88, ALogP 4.45, HBA 4, HBD 0, PSA 41.9, QED 0.74
Compound (SMILES): CCc1nnc(SCC(=O)N(C)c2ccccc2)c2cc3sc(C)cc3n12
InChIKey: WTVXEJQKLYMARY-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat cerebral cortex membranes after 60 mins by liquid scintillation counting analysis
Measurement: IC50 = 39.9 nM (pChEMBL 7.400000095367432)
Descriptors: MW 396.54, ALogP 4.57, HBA 6, HBD 0, PSA 50.5, QED 0.46
Compound (SMILES): Cn1cnc(S(=O)(=O)N2CC(Nc3cccc(C(F)(F)F)c3)C(c3cccnc3)C2)c1
InChIKey: CEXHRJBERMDZKE-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]N-Methyl-SSR504734 binding to human recombinant GlyT1c expressed in CHO cell membranes incubated for 1 hr by liquid scintillation spectrometry
Measurement: Ki = 766 nM (pChEMBL 6.119999885559082)
Descriptors: MW 451.47, ALogP 3.1, HBA 6, HBD 1, PSA 80.12, QED 0.64
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NC1CCCCC1
InChIKey: WVNMCWQJUJCKNS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant full-length human carbonic anhydrase 2 expressed in Escherichia coli in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 909 nM (pChEMBL 6.039999961853027)
Descriptors: MW 387.93, ALogP 3.26, HBA 4, HBD 3, PSA 101.29, QED 0.62
Compound (SMILES): C/C(=N\NC(N)=S)c1ccc(C(C)(C)C)cc1
InChIKey: JHESMDRAHQLJII-OQLLNIDSSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity assessed as decrease in dopachrome formation using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 249.38, ALogP 2.54, HBA 2, HBD 2, PSA 50.41, QED 0.48
Compound (SMILES): CN1Cc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccccc5[N+](=O)[O-])c4)s3)ccc2C1=O
InChIKey: BIAQRTAXQYZHBE-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of perforin (unknown origin)-mediated 51Cr-labelled human Jurkat cell lysis preincubated with protein for 30 mins followed by cell addition measured after 4 hrs by gamma counting method
Measurement: IC50 = 6650 nM (pChEMBL 5.179999828338623)
Descriptors: MW 506.57, ALogP 4.77, HBA 7, HBD 1, PSA 122.51, QED 0.3
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CCN(Cc2c[nH]c3ccc(F)cc23)CC1
InChIKey: CUYKLEIVPGBEPF-QFIPXVFZSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli assessed as SOS1-RAS complex formation by measuring exchange of GTP to BODIPY-GDP measured every 3 secs for 30 mins by fluorescence polarization assay
Measurement: EC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 433.53, ALogP 3.44, HBA 3, HBD 4, PSA 89.94, QED 0.38
Compound (SMILES): O=C1/C(=C\c2ccccn2)S/C(=N/c2ccccc2)N1Cc1ccncc1
InChIKey: HORIQBSEBYIUJB-UNKKAUCCSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 using 4-NPA as substrate after 3 mins by spectrophotometric analysis
Measurement: IC50 = 6640 nM (pChEMBL 5.179999828338623)
Descriptors: MW 372.45, ALogP 4.28, HBA 5, HBD 0, PSA 58.45, QED 0.64
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc(F)c(F)c3)n2)n[nH]1
InChIKey: GYJAQAMQCBBAPY-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB (unknown origin) using FAM-labeled peptide substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by caliper assay
Measurement: IC50 = 89.2 nM (pChEMBL 7.050000190734863)
Descriptors: MW 400.44, ALogP 3.03, HBA 7, HBD 3, PSA 85, QED 0.61
Compound (SMILES): CC1C(=O)N(C)c2ccc(N[C@@H](C)c3ccccc3)cc2N1C1CC1
InChIKey: YJXOISPYJORRTP-MLCCFXAWSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of JQ1-FITC binding to His6-tagged BRD4-BD1 (unknown origin) expressed in Escherichia coli BL21 (DE3)-codon plus-RIL cells incubated in dark for 4 hrs by fluorescence anisotropy assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 335.45, ALogP 4.19, HBA 3, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): CCCOc1ccc(-c2cc(OCCN(CC)CC)c3cc(OCCN(CC)CC)ccc3n2)cc1
InChIKey: ZPBQCHGDWUSABM-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of Staphylococcus aureus SA-1199B NorA assessed as reduction in EtBr efflux measured over 5 mins by fluorescence assay
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 493.69, ALogP 6.13, HBA 6, HBD 0, PSA 47.06, QED 0.24
Compound (SMILES): CC(Oc1cccnc1Nc1cnn(C)c1)c1cccc(C(=O)NCc2ccc(OC(F)(F)F)cc2)c1
InChIKey: JQESUEHBDFNVMX-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human GST-tagged ALK expressed in baculovirus expression system by Z'LYTE assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 511.5, ALogP 5.53, HBA 7, HBD 2, PSA 90.3, QED 0.31
Compound (SMILES): C#CC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: UXBRRWLOPLBDHZ-LNXDILHZSA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Binding affinity to APC protein (303 to 739 residues) (unknown origin) incubated for 60 mins followed by probe addition and measured after 60 mins by competitive fluorescence polarization assay
Measurement: Kd = 30790 nM (pChEMBL 4.510000228881836)
Descriptors: MW 882.88, ALogP -2.98, HBA 13, HBD 12, PSA 371.08, QED 0.04
Compound (SMILES): COc1ccc(COc2cccc3c2C(=O)/C(=C/c2ccc(O)cc2)C3)cc1
InChIKey: GVJWXPXVMFNFQX-CPNJWEJPSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse Y16 cells assessed as reduction in cell proliferation after 48 hrs by WST-1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 372.42, ALogP 4.8, HBA 4, HBD 1, PSA 55.76, QED 0.65
Compound (SMILES): CC(C)[C@@H]1NC(=O)C/C=C/c2ccc3ccc(nc3c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O
InChIKey: FURSIFVWOUUSJI-JWOFUWSDSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of Cy5-labeled cyclosporin A binding to full length recombinant human N-terminal His8-tagged Cyclophilin A (1 to 169 residues) expressed in Escherichia coli BL21(DE3) after 30 mins by TR-FRET assay
Measurement: Kd = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 521.62, ALogP 2.4, HBA 7, HBD 3, PSA 129.73, QED 0.49
Compound (SMILES): COc1nc(Br)cnc1NS(=O)(=O)c1c(Cl)cccc1Cl
InChIKey: HQHBRZPITQHKNP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at recombinant human CCR4 expressed in CHO-K1 cells assessed as inhibition of CCL22 induced Ca2+ mobilization after 2 hrs by FMAT based fluorescence assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 413.08, ALogP 3.36, HBA 5, HBD 1, PSA 81.18, QED 0.83
Compound (SMILES): C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(=O)O)C(N)=O)CCCCCCC1
InChIKey: NHOLECJPHBHKHH-NKZKHMIMSA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Binding affinity to APC protein (303 to 739 residues) (unknown origin) incubated for 60 mins followed by probe addition and measured after 60 mins by competitive fluorescence polarization assay
Measurement: Kd = 10350 nM (pChEMBL 4.989999771118164)
Descriptors: MW 941.01, ALogP -0.89, HBA 13, HBD 12, PSA 371.08, QED 0.06
Compound (SMILES): CC(C)c1ccccc1NC(=O)Nc1ccc(CCNc2ncnc3oc(-c4ccccc4)c(Cl)c23)cc1
InChIKey: YJPSFRIIFNZTAR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged human recombinant Aurora A kinase domain (123 to 401 residues) expressed in Sf9 cells after 120 mins by kinase-glo luminescence assay
Measurement: IC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 526.04, ALogP 7.97, HBA 5, HBD 3, PSA 92.08, QED 0.19
Compound (SMILES): C#CCN(CCC)Cc1cn(-c2cc(NC(=S)NCC)ncn2)cn1
InChIKey: YOAVJTVQKGOTMM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex homogenate using acetylthiocholine iodide as substrate after 20 mins by Ellman's method
Measurement: IC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 357.49, ALogP 1.81, HBA 6, HBD 2, PSA 70.9, QED 0.55
Compound (SMILES): O=C(Nc1cccc(-c2ccc3c(=O)[nH]cnc3c2)c1)Nc1ccc(F)c(F)c1
InChIKey: FICBCKOSWMLHMT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 28.95 nM (pChEMBL 7.539999961853027)
Descriptors: MW 392.37, ALogP 4.51, HBA 3, HBD 3, PSA 86.88, QED 0.48
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cccnc3Oc3ccc(C#N)cc3)cs2)cc1
InChIKey: CCKGDXBVZQSGGC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H]-2-(4-(ethylsulfonyl)phenyl)-N-(4-(2-(methoxymethyl)phenyl)thiophen-2-yl)acetamide from purified N-(HN)6-GST-TCS-human RORgammat (258 to 518 residues) incubated for 16 hrs by scintillation proximity assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 503.61, ALogP 5.45, HBA 7, HBD 1, PSA 109.15, QED 0.34
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(C2CCCC2)C(C)C(=O)N3)cc1
InChIKey: NXHNREPMYPRNQG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of JQ1-FITC binding to His6-tagged BRD4-BD1 (unknown origin) expressed in Escherichia coli BL21 (DE3)-codon plus-RIL cells incubated in dark for 4 hrs by fluorescence anisotropy assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 399.52, ALogP 3.89, HBA 4, HBD 2, PSA 78.51, QED 0.82
Compound (SMILES): COc1cccc(OCc2ccc(C)cc2)c1
InChIKey: HFACNQJJCATETD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB incubated for 15 mins using p-tyramine substrate by Amplex red reagent based fluorescence assay
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 228.29, ALogP 3.58, HBA 2, HBD 0, PSA 18.46, QED 0.8
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(Oc3ccc(O)cc3)c(F)c2F)c1
InChIKey: GDAITBQZTPZWTM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Antagonist activity at AR in mouse SC3 cells assessed as inhibition of DHT-induced cell proliferation after 3 days by CCK8 assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 371.34, ALogP 4.72, HBA 4, HBD 2, PSA 67.79, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc([Se]CC(O)CBr)cc1
InChIKey: DWULTEDLARRCDP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 127.2 nM (pChEMBL 6.900000095367432)
Descriptors: MW 373.13
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3cc(N)c4ccccc4n3)CC1)C2
InChIKey: IVWHCJWPOJBTGB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured over 5 mins by UV-Vis spectrophotometric analysis
Measurement: IC50 = 6540 nM (pChEMBL 5.179999828338623)
Descriptors: MW 445.56, ALogP 4.49, HBA 6, HBD 1, PSA 77.68, QED 0.6
Compound (SMILES): O=C(c1ccc(-c2cccc([N+](=O)[O-])c2)o1)N1CCc2ccccc2C1
InChIKey: GIIJQDFIRNNRQG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 39900 nM (pChEMBL 4.400000095367432)
Descriptors: MW 348.36, ALogP 4.05, HBA 4, HBD 0, PSA 76.59, QED 0.53
Compound (SMILES): CCN1CCN(c2nc(C)nc3oc(-c4ccccc4Cl)nc23)CC1
InChIKey: XWYLNWVTWBTYTQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from human CB1 expressed in CHO cells after 90 mins by TopCount scintillation counting method
Measurement: Ki = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 357.85, ALogP 3.39, HBA 6, HBD 0, PSA 58.29, QED 0.72
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)cc(F)c1F)N1CCN(C(=O)C2CCCO2)CC1
InChIKey: XFRXRPJBRQUNFY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) by ELISA
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 482.49, ALogP 2.26, HBA 5, HBD 1, PSA 95.6, QED 0.62
Compound (SMILES): COc1ncccc1CN[C@@H]1[C@H]2Cc3ccccc3[C@H]21.Cl
InChIKey: YFQQZGBDJKZUTB-FUQNERGOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected insect cells by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.34, ALogP 2.52, HBA 3, HBD 1, PSA 34.15, QED 0.92
Compound (SMILES): COc1cc2ncc(-c3ccccc3Cl)n2cc1S(=O)(=O)C(C)(C)C
InChIKey: ZKYJBGSQUZYMLI-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length RIPK2 (unknown origin) pretreated for 30 mins followed by ATP addition measured after 2 hrs by ADP-d2 tracer based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.88, ALogP 4.24, HBA 5, HBD 0, PSA 60.67, QED 0.68
Compound (SMILES): c1ccc2c(c1)CN[C@@H](CN(CC[C@H]1CCCNC1)[C@H]1CCCc3cccnc31)C2
InChIKey: YPLCBNLGVGQEFT-ZPZUNKDASA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDS1alpha-induced calcium flux pretreated for 25 mins followed by SDS1alpha addition measured for 90 secs by calcium-dye based assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 404.6, ALogP 3.87, HBA 4, HBD 2, PSA 40.19, QED 0.77
Compound (SMILES): COc1cc2c(cc1OC)CN(C1CCC3(CC1)O[C@@H](CCF)Cc1ccccc13)CC2
InChIKey: COJSAUFVOXKPAE-ZDNIZFJCSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes incubated for 120 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 439.57, ALogP 5.2, HBA 4, HBD 0, PSA 30.93, QED 0.64
Compound (SMILES): O=C(Oc1ccccc1)N1CCC(Cn2ccc3ccccc32)CC1
InChIKey: FYRLFBNPIPBHKZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes assessed as reduction in enzyme-mediated 4-pyren-1-ylbutanoic acid release using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate incubated fro 60 mins by reversed phase HPLC method
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 334.42, ALogP 4.55, HBA 3, HBD 0, PSA 34.47, QED 0.7
Compound (SMILES): O=C(O)[C@H]1C[C@H]1C(=O)N1CCc2ccccc2[C@H]1CN1C(=O)c2ccccc2C1=O
InChIKey: XVVZUABAWPODOG-CEXWTWQISA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of fluorescent labelled Nrf2 peptide ligand binding to human Keap1 (321 to 609 residues) expressed in Escherichia coli BL21 DE3 pLysS incubated for 1 hr by fluorescence polarisation assay
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 404.42, ALogP 2.13, HBA 4, HBD 1, PSA 94.99, QED 0.79
Compound (SMILES): CC(C)(C)NCC(O)COc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1.Cl
InChIKey: PZOTXFWHDNDOQR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 449.57, ALogP 1.43, HBA 6, HBD 4, PSA 130.75, QED 0.43
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](O)C(C)C
InChIKey: JQMRBQCVOQBYQU-BANKALSUSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Antagonist activity at human TACR2 expressed in CHOK1 cells assessed as substance P-induced beta-arrestin recruitment pre-incubated for 30 mins before substance P stimulation for 90 or 180 mins by chemiluminescence method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 742.92, ALogP 0.72, HBA 9, HBD 3, PSA 185.97, QED 0.21
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@@H](N)c3ccco3)c2=O)c1F
InChIKey: VYAVPOZFKKWHAA-LJQANCHMSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cells after 1 hr by microbeta scintillation counting method
Measurement: IC50 = 73.3 nM (pChEMBL 7.130000114440918)
Descriptors: MW 485.46, ALogP 3.75, HBA 7, HBD 1, PSA 92.39, QED 0.43
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3Cc4ccccc4[C@@H]3NC(=O)c3cnccc3N)cc2c1
InChIKey: JEKKOJCVVWFSED-GMAHTHKFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of human [125I]-ghrelin from GHS-R1a (unknown origin) expressed in HEK293 cell membranes after 1 hr by radioligand binding assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 425.49, ALogP 3.28, HBA 4, HBD 4, PSA 112.9, QED 0.4
Compound (SMILES): CC(=O)n1cc(C(=O)Nc2cc(C(=O)O)cc(-c3ccc4c(cnn4C)c3)c2)c2ccccc21
InChIKey: YCXMYLXJUYCYDW-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of biotinylated-H4KAc4 binding to human His6-tagged CBP (R1081 to G1197 residues) expressed in Escherichia coli BL21(DE3) after 2.5 hrs by luminescence-based AlphaScreen assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 452.47, ALogP 4.81, HBA 6, HBD 2, PSA 106.22, QED 0.41
Compound (SMILES): CN(C(=O)[C@@H](CC(=O)O)Cc1ccccc1)c1nc(-c2ccccc2Cl)cs1
InChIKey: OBDALOKUUNSYAK-OAHLLOKOSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Displacement of [3H]ES227703 from human FFA2R expressed in CHOK1 cells after 60 mins by TopCount scintillation counting method
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 414.91, ALogP 4.76, HBA 4, HBD 1, PSA 70.5, QED 0.6
Compound (SMILES): CCCn1c(-c2ccccc2)nc2c(NC3CCOC3)ncnc21
InChIKey: DKBVGCBQEPRZDO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from recombinant human adenosine A3 receptor transfected in CHO cell membranes after 3 hrs by microbeta scintillation counting analysis
Measurement: Ki = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 323.4, ALogP 3.1, HBA 6, HBD 1, PSA 64.86, QED 0.78