lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2c(C)cc(O)cc2C)cc2[nH]ncc12
InChIKey: HEHFJBTUIZUCRL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human His-tagged JAK3 expressed in baculovirus using biotin-synthetic peptide as substrate after 20 mins by HTRF assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 345.42, ALogP 3.31, HBA 4, HBD 3, PSA 95.08, QED 0.68
Compound (SMILES): CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)O)C(C)C)C(C)C
InChIKey: YGVLEJYAUJVGTO-NQPKZJONSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 30 mins by IP1 accumulation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 840.98, ALogP -1.81, HBA 11, HBD 12, PSA 325.95, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O
InChIKey: OBBVCMGRQZZSDV-FMURTQEGSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 30 mins by IP1 accumulation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1083.88
Compound (SMILES): CN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCCCNC(=N)Nc3ccc4[nH]c5c(c4c3)C[C@@]3(O)[C@H]4Cc6ccc(O)c7c6[C@@]3(CCN4CC3CC3)[C@H]5O7)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
InChIKey: HCVZFSVJQSJQAZ-YRYQVCONSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-diprenorphine from recombinant human DOR transiently expressed in HEK293 cell membranes measured after 60 mins
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 1381.65
Compound (SMILES): COC(=O)c1ccc(CSc2ccc3nc(N)sc3c2)cc1
InChIKey: CJRBTBVFIXNQRL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG by fluorescence polarization assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 330.43, ALogP 3.96, HBA 6, HBD 1, PSA 65.21, QED 0.58
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O
InChIKey: JHGVKJZRAQPJTO-JHKJEGEHSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Antagonist activity at rat alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 3390.84
Compound (SMILES): Cc1cc(-n2cc(C(=O)N3CCC(C(F)(F)F)CC3)cn2)[nH]c(=O)c1
InChIKey: CNNXJNHKDNCPSR-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 354.33, ALogP 2.28, HBA 4, HBD 1, PSA 70.99, QED 0.9
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: ZKVMTUXJTMDQIJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged KDR cytoplasmic domain (789 to 1356 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 515.92, ALogP 5.35, HBA 6, HBD 2, PSA 95.06, QED 0.37
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cn(Cc3ccccc3)c3ccccc23)[C@H](O)[C@@H]1O
InChIKey: FYCFHQRHVRHJML-JKJBLDBHSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SAE (unknown origin) using recombinant His-tagged human SUMO1 measured after 2 hrs by HTRF assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 537.6, ALogP 1.45, HBA 10, HBD 4, PSA 169.66, QED 0.23
Compound (SMILES): Cl.Fc1ccc(CN2CCCc3[nH]c4ccc(F)cc4c3C2)cc1
InChIKey: CGPJBPDFESWLMK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured upto 5 mins by Ellman's method
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 312.36, ALogP 4.39, HBA 1, HBD 1, PSA 19.03, QED 0.74
Compound (SMILES): CCN(CC)C(=O)Oc1ccc(C(=O)Nc2cccc(CNS(=O)(=O)c3cccnc3)c2)cc1
InChIKey: OLRZIANZJZAORL-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Negative allosteric modulation of recombinant rat GluN1/GluN2D expressed in Xenopus laevis oocytes assessed as inhibition of glutamate/glycine-induced current response at -40 mV holding potential by two-electrode voltage clamp method
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 482.56, ALogP 3.65, HBA 6, HBD 2, PSA 117.7, QED 0.48
Compound (SMILES): CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](CCCCCN)N(Cc2cccc3ccccc23)C[C@@H]1OC(C)=O
InChIKey: XFPLXTCMKRDBED-HVWQDESWSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]somatostatin-14 (Tyr11) from human SSTR4 expressed in African green monkey COS1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 484.59, ALogP 3.34, HBA 8, HBD 1, PSA 108.16, QED 0.31
Compound (SMILES): COC(=O)c1cccc(-c2ccc(NC(=O)Nc3ccc(Cl)cc3)s2)c1
InChIKey: LCZPVSNAFBBHJI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulator activity at human CB1 receptor expressed in HEK293 cell membranes assessed as suppression of 100 nM CP55,940-induced [35S]GTPgammaS binding incubated for 60 mins by scintillation counting method
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 386.86, ALogP 5.5, HBA 4, HBD 2, PSA 67.43, QED 0.58
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCOc1ccc(C(C)=O)c(O)c1)CC2
InChIKey: GQORNNSDCGMJPS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 56400 nM (pChEMBL 4.25)
Descriptors: MW 399.49, ALogP 3.83, HBA 6, HBD 1, PSA 68.23, QED 0.51
Compound (SMILES): Nc1n[nH]c(N2CCC(N(CCO)CCc3ccc(Cl)cc3)CC2)n1
InChIKey: WJUJBVLSGCCBRG-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D7Q1
Assay: Inhibition of full-length C-terminal his-tagged mouse CHIT1 expressed in CHO-K1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N',N\"-triacetylchitotrioside as substrate after 60 mins by fluorometric assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 364.88, ALogP 1.55, HBA 6, HBD 3, PSA 94.3, QED 0.69
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Cc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2cc1OC
InChIKey: YOHLRCOPRAVUCJ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human N-terminal GST-tagged KIT V559D/T670I double mutant (544 to end residues) expressed in baculovirus infected Sf9 insect cells by Lanthascreen Eu-binding method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 516.9, ALogP 6.9, HBA 5, HBD 1, PSA 69.68, QED 0.29
Compound (SMILES): O=C(CCNCc1ccccc1)NCc1ccccc1
InChIKey: WDQLKLNXCFXEKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHOK1 cell membranes after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 268.36, ALogP 2.48, HBA 2, HBD 2, PSA 41.13, QED 0.76
Compound (SMILES): O/C(=C\C1=Nc2ccccc2C2=NCCN12)c1ccccc1
InChIKey: CSOOKANMDGHCRH-VBKFSLOCSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminal His-tagged truncated human PI3Kgamma (deltaN 1 to 108 residues) after 2 hrs in presence of [33P]ATP by BetaPlate liquid scintillation counting analysis
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 289.34, ALogP 3.39, HBA 4, HBD 1, PSA 48.19, QED 0.86
Compound (SMILES): Cc1c(C(=O)N2CCC(c3ccccc3)CC2)cnn1-c1nc2ccsc2c(=O)[nH]1
InChIKey: XIGROOYOCQXDNJ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 419.51, ALogP 3.5, HBA 6, HBD 1, PSA 83.88, QED 0.55
Compound (SMILES): C=CC(=O)N1CC(NC(=O)COc2ccc(Br)cc2C(=O)N2CC=C(c3ccccc3)C2)C1
InChIKey: FFGUVJHQGPXURJ-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human MIAPaCa2 cells assessed as reduction in EGF-induced ERK1/2 phosphorylation incubated for 4 hrs followed by EGF addition by luminescence based assay
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 510.39, ALogP 2.88, HBA 4, HBD 1, PSA 78.95, QED 0.58
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccnc(-c2ccccc2)c1
InChIKey: CZIALKPATQULIZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulator activity at human CB1 receptor expressed in HEK293 cell membranes assessed as suppression of 100 nM CP55,940-induced [35S]GTPgammaS binding incubated for 60 mins by scintillation counting method
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 323.78, ALogP 5.05, HBA 2, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): CCn1c(=O)[nH]c2ccc(OCCOc3cccc(F)c3)cc21
InChIKey: XYEIZUQDQBGPRN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition measured for 15 mins by resorufin dye-based fluorescence assay
Measurement: IC50 = 190500 nM (pChEMBL 3.7200000286102295)
Descriptors: MW 316.33, ALogP 2.95, HBA 4, HBD 1, PSA 56.25, QED 0.71
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(Cc2ccc3nc4n(c(=O)c3c2)-c2ccc(F)cc2C4=O)CC1
InChIKey: JPWWUFBCQPTXFF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZQW0
Assay: Inhibition of C-terminal His6-tagged human IDO2 (14 to 420 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in conversion of L-tryptophan to N-formyl kynurenine using L-tryptophan as substrate after 30 mins by methylene blue dye based microplate reader analysis
Measurement: IC50 = 62610 nM (pChEMBL 4.199999809265137)
Descriptors: MW 464.5, ALogP 3.12, HBA 7, HBD 0, PSA 84.74, QED 0.45
Compound (SMILES): CSc1cccc(NC(=O)Nc2ccc(CCc3nc4ccccc4n3C)cc2)c1
InChIKey: QQTHFTYGNCFNCI-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of His-tagged recombinant human ATP-activated TRKA kinase domain (441 to 796 residues) expressed in baculovirus expression system preincubated with enzyme/ATP mixture for 20 mins followed by TK substrate-biotin addition followed by further incubation for 15 mins in presence of ATP by HTRF assay
Measurement: IC50 = 164.8 nM (pChEMBL 6.78000020980835)
Descriptors: MW 416.55, ALogP 5.72, HBA 4, HBD 2, PSA 58.95, QED 0.4
Compound (SMILES): CC(C)(C)C(=O)N1CCCCC1c1ccccc1
InChIKey: QDFXDFSFZJNYJA-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human U937 cells assessed as reduction in TNFalpha/QVD-Oph-induced necroptosis measured after 24 hrs by cell titer-glo luminescent cell viability assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 245.37, ALogP 3.79, HBA 1, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): Cc1c(C(=O)N2CCC3(CC2)CC3C(=O)N2CCC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: OFVZUPVQOCDUOW-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 436.52, ALogP 1.23, HBA 6, HBD 1, PSA 104.19, QED 0.78
Compound (SMILES): C/C(=C\C(=O)O)c1ccc(N(CC(C)C)CC(C)C)c(NC(=O)N/N=C/c2ccc(Cl)cc2)c1
InChIKey: YSOSNBSYWRVRGK-JHSGPFQYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in interferon-gamma-induced human HeLa cells using L-tryptophan substrate incubated for 24 hrs
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 485.03, ALogP 6.1, HBA 4, HBD 3, PSA 94.03, QED 0.22
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@H]1c1cccc(O)c1
InChIKey: HJEPXWAYRWYSJS-RBDMOPTHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPN from recombinant human delta opioid receptor expressed in CHO-K1 cell membranes by radioligand binding assay
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 410.51, ALogP 2.88, HBA 4, HBD 3, PSA 89.87, QED 0.62
Compound (SMILES): C#CCN(C)Cc1cccc(Cc2cn(C)nn2)c1
InChIKey: MLVNOKZLAZLPMG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A preincubated for 30 mins followed by p-tyramine hydrochloride addition measured after 30 mins by Amplex red fluorescence based spectrophotometry
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 254.34, ALogP 1.47, HBA 4, HBD 0, PSA 33.95, QED 0.76
Compound (SMILES): FC(F)(F)C1(Nc2nc(-c3ccncc3)nc3cnccc23)CCC1
InChIKey: RGIKJUZEMMTILQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRM7
Assay: Inhibition of human LATS2 kinase domain (553 to 1088 amino acids) incubated for 3 hrs in presence of FAM-KKLRRTLSVA-COOH by fluorescence detection based biochemical caliper assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 345.33, ALogP 3.98, HBA 5, HBD 1, PSA 63.59, QED 0.78
Compound (SMILES): Cc1csc(-c2nc(C(=O)N[C@@H](C)c3ccc(C(=O)NO)cc3)c(C3CC3)s2)n1
InChIKey: FHCSDOYZPKUSSD-NSHDSACASA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant His6/GST-tagged human HDAC3 expressed in baculovirus infected High5 insect cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence based assay
Measurement: IC50 = 13.88 nM (pChEMBL 7.860000133514404)
Descriptors: MW 428.54, ALogP 4.06, HBA 7, HBD 3, PSA 104.21, QED 0.41
Compound (SMILES): O=C(CCCCO[N+](=O)[O-])N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIKey: FHGLMVFUVWVUPT-CYBMUJFWSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP-8 using H-Gly-Pro-AMC as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 552.43, ALogP 2.55, HBA 8, HBD 1, PSA 132.49, QED 0.15
Compound (SMILES): Cc1c(C(=O)N2CCN(c3ncc(-c4ccncc4)o3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: QXOKMDRIUOCUDT-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 471.48, ALogP 1.53, HBA 10, HBD 1, PSA 130.45, QED 0.42
Compound (SMILES): Fc1ccc2nc(-c3cnccn3)n(C3CC3)c2c1
InChIKey: BUOZLPPJCBYBIM-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human recombinant CYP11B1 using deoxycortisol as substrate incubated for 60 mins by cell-based HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 254.27, ALogP 2.97, HBA 4, HBD 0, PSA 43.6, QED 0.71
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2cccc(NC(=O)COc3ccc4c(c3)OCCO4)c2)cc1
InChIKey: GLDUGTUAULCZFO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human ROCK2 (11 to 552 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.49, ALogP 3.79, HBA 6, HBD 2, PSA 89.13, QED 0.57
Compound (SMILES): COC[C@@H](C)Oc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: UHGKHVDHBHYHFY-LLYBFZRZSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of recombinant human His-tagged HER2 catalytic domain (676 to 1255 residues) expressed in baculovirus expression system using TK-biotin peptide as substrate measured after 10 mins by HTRF assay
Measurement: IC50 = 148.3 nM (pChEMBL 6.829999923706055)
Descriptors: MW 487.96, ALogP 4.64, HBA 7, HBD 2, PSA 88.61, QED 0.4
Compound (SMILES): COc1ccc(OCCN2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1
InChIKey: PHHRLMSWZZUWNE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2R expressed in CHOK1 cells assessed as inhibition of dopamine-induced beta-arrestin recruitment measured after 120 mins by beta-galactosidase based PathHunter assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 380.44, ALogP 3.28, HBA 5, HBD 0, PSA 55.15, QED 0.66
Compound (SMILES): CNC(=O)NC(C)c1ccc2nc(-c3ccc(Oc4cccc(OCC5CC5)c4)nc3)oc2c1
InChIKey: VQJXARNGHJKOSW-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human His-tagged ACC2 expressed in baculovirus infected SF9 cells using acetyl-CoA as substrate incubated for 60 mins followed by substrate addition and measured after 30 mins Rapidfire-Mass spectrometry
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 458.52, ALogP 5.46, HBA 6, HBD 2, PSA 98.51, QED 0.36
Compound (SMILES): Nc1ncc(C(=O)NC2CCC(=Cc3cccc(Oc4ccc(C(F)(F)F)cn4)c3)CC2)cn1
InChIKey: RNWIDHFRJFXZOI-GDNBJRDFSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: FAAH Assay: All reagents were purchased from Sigma-Aldrich unless specified. Human and Rat Fatty Acid Amide Hydrolase (FAAH) genes used in assay have been described by Patricelli et al. (Biochemistry. 1998, 37(43), 15177-87). The transmembrane domain-deleted Fatty Acid Amide Hydrolase (FAAH) genes were cloned into pET15b (Novagen, #69661) (human FAAH)/pET 28a (Novagen, #69864-3) (rat FAAH gene) plasmids and expressed in E coli BL21 DE3. Chaperone protein groEL-groES in pGRO7 plasmid (Takara Bio Inc, Japan) was co-expressed with Fatty Acid Amide Hydrolase (FAAH) to improve solubility of the protein expressed in E coli. The protein was expressed and enriched as described in Mileni et al. (Proc Natl Acad Sci USA. 2008, 105(35),12820-4). Briefly, the bacterial cultures in Luria Broth (2 L) were induced with arabinose (2 mM) and Isopropyl (β-D-1-thiogalactopyranoside, IPTG (1 mM), for 20 h at room temperature. The cultures were centrifuged at 1200×g for 10 min and the cell pellet was resuspended in 100 mL buffer containing of 20 mM NaPi (pH 7.4), 100 mM NaCl, Benzonase (500u), Aprotinin (1 μg/mL) and Leupeptin (1 μg/mL). Cells were lyzed by sonication (Amp 20%, Pulse 15 s×15, on ice) and the cell debris removed by centrifugation at 5000×g for 20 min. The supernatant was enriched via ultracentrifugation at 100,000×g for 1 h and the cell pellet was resuspended in 16 mL buffer containing 20 mM NaPi (pH 7.8), 500 mM NaCl, 1% Triton X-100. The resuspended cell extract was subjected to ultra-centrifugation at 100,000×g for 1 h and the enriched supernatant was used in the in vitro assay. All protein extraction steps were carried out on ice or at 4° C.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 469.47, ALogP 5.02, HBA 6, HBD 2, PSA 103.02, QED 0.54
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc3nc(C(c4nnc(CNS(N)(=O)=O)o4)S(=O)(=O)Cc4ccccc4)sc3c2)cc1Cl
InChIKey: JJHPWLJWLANJOG-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase in human HT1080 cells using PED-A1 containing DMPG vesicles as substrate pretreated for 20 mins followed by substrate addition and measured every 20 secs for 10 mins in presence of human serum by fluorescence assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 661.19, ALogP 3.7, HBA 10, HBD 2, PSA 178.45, QED 0.23
Compound (SMILES): O=C(Nc1cccc(-c2nc3ccccc3c(=O)o2)c1)c1ccccc1Br
InChIKey: FDQXRVPJYDMFPZ-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse SLC26A3 expressed in FRT cells coexpressing YFP iodide-sensing protein assessed as iodide-chloride exchange incubated for 10 mins by fluorescence quenching analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 421.25, ALogP 4.87, HBA 4, HBD 1, PSA 72.2, QED 0.51
Compound (SMILES): O=C1N(CCO)c2cccc(F)c2C12CCN(c1nc3c(c(=O)[nH]1)CCCC3)CC2
InChIKey: DWXBRPPQEBUSHN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS2 SAM-PARP domain (613 to 1166 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 412.47, ALogP 1.66, HBA 5, HBD 2, PSA 89.53, QED 0.8
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2c(n(Cc3ccc(C(F)(F)F)cc3)c1=O)COC2
InChIKey: YAXLMMDYZWFFAQ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of recombinant human HIF-PHD2 expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQL and 2-oxoglutarate as substrates preincubated for 30 mins followed by substrates addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 412.32, ALogP 1.47, HBA 6, HBD 3, PSA 117.86, QED 0.68
Compound (SMILES): CC1(C)C[C@H]2[C@@H]3C(=O)CC[C@]4(C)[C@@]5(C)c6[nH]c7ccccc7c6C[C@@H]5CC[C@@]34O[C@@]2(O)[C@@H]1O
InChIKey: YBPDEUZJIKDTPP-OWMJNGMTSA-N
Target: Receptor-type tyrosine-protein phosphatase S (SINGLE PROTEIN), Homo sapiens
UniProt: Q13332
Assay: Inhibition of recombinant human PTPsigma expressed in Escherichia coli using p-nitrophenyl phosphate as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 449.59, ALogP 4.24, HBA 4, HBD 3, PSA 82.55, QED 0.56
Compound (SMILES): CN1CCOc2c1cnn1c(-c3ccc4cccc(NCC5CCNCC5)c4n3)nnc21
InChIKey: WFPLKANBSQGCJH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of His tagged human recombinant PIM2 using PIM tide (ARKRRRHPSGPPTA) as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 4260 nM (pChEMBL 5.369999885559082)
Descriptors: MW 430.52, ALogP 2.58, HBA 9, HBD 2, PSA 92.5, QED 0.51
Compound (SMILES): COc1ccc(OCCN2CCN(C(=O)c3cccc(OC)c3)CC2)cc1
InChIKey: LGUFSCDYROWRTJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 370.45, ALogP 2.54, HBA 5, HBD 0, PSA 51.24, QED 0.75
Compound (SMILES): COc1ccc2nc(N3CC[C@@H]4CN(C#N)C[C@@H]43)[nH]c2c1
InChIKey: SCXBLWQUUWJKBT-YGRLFVJLSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 283.34, ALogP 1.56, HBA 5, HBD 1, PSA 68.18, QED 0.85
Compound (SMILES): COc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)/C=C/C(=O)c2ccc(C)cc2)C(C)C)cc1
InChIKey: QTNSHHDKLYQCRG-WUKNDPDISA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of rat TrxR1 using DTNB as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by Ellman's method
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 450.58, ALogP 4.64, HBA 4, HBD 1, PSA 75.71, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3CCCN3C2=O)cc1
InChIKey: PREJOBNWINCNEQ-PKIBPUDISA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Activation of Staphylococcus aureus ClpP using BODIPY-FL-casein as substrate incubated for 30 mins by Enz-Check protease assay
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 793.87, ALogP 2.16, HBA 8, HBD 4, PSA 186.56, QED 0.32
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCN(CCN5CCCC5)CC4)cc3)sc2n1
InChIKey: FYYHMJPYBFRVFH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Biochemical Assay: USP28: The assay was performed in a final volume of 20 uL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HCl, pH 8.0 solution; Corning 46-031-CM)), 2 mM CaCl2 (1M Calcium Chloride solution; Sigma #21114) 2 mM BME (2-Mercaptoethanol; Sigma 63689-25ML -F), 0.01% Prionex (0.22 uM filtered, Sigma #G-0411), and 0.01% Triton X-100. Stock compound solutions were stored at â20° C. as 10 mM in DMSO. Up to 1 month prior to the assay, 2 mM test compounds were pre-dispensed into assay plates (Black, low volume; Corning #3820) and frozen at â20° C. Prestamped assay plates were allowed to come to room temperature on the day of the assay. For the screen, 100 nL of 2 mM was pre-dispensed for a final screening concentration of 10 uM (DMSO(fc)=0.5%). Enzyme (USP28, construct USP28 (USP28-5(1-1077)-TEV-6*His; LifeSensors) concentration and incubation times were optimized for the maximal signal-to -background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 400 pM. Final substrate (Ub-Rh110; Ubiquitin -Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub-Rh110] Km. 10 uL of 2x enzyme was added to assay plates (pre-stamped with compound) either simultaneously with 2xUb-Rh110 or preincubated with USP28 40 minutes prior to the addition of 10 uL of 2xUb -Rh110 to compound plates. Plates were incubated stacked for 90 minutes at room temperature before fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 492.69, ALogP 3.38, HBA 7, HBD 2, PSA 77.73, QED 0.5
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccccc1C
InChIKey: VPIJEFMCUJMKDT-FPNNDXFKSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 780.78, ALogP 3.39, HBA 11, HBD 6, PSA 268.18, QED 0.03
Compound (SMILES): O=C(c1ccnc(-c2nc3ccsc3c(=O)[nH]2)c1)N1CCC(c2nc3ccccc3s2)CC1
InChIKey: JYJILRIPOMWLCZ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 473.58, ALogP 4.68, HBA 7, HBD 1, PSA 91.84, QED 0.41
Compound (SMILES): CN(CC1CCCCC1)[C@H]1CC[C@@]2(CC1)OC=Cc1ccccc12
InChIKey: DFGZNCBJYISTLB-AQYVVDRMSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membranes incubated for 120 mins in the presence of sigma1 receptor ligand (+)-pentazocine by scintillation counting method
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 325.5, ALogP 5.34, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): CCNC1=N[C@@H]2[C@@H](O)[C@H](OC)[C@@H](CO)O[C@@H]2S1
InChIKey: ZHRPYFJVBTZRKC-JGKVKWKGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK-0499 from human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 262.33, ALogP -0.84, HBA 7, HBD 3, PSA 83.31, QED 0.62
Compound (SMILES): Cc1nc2sc(C(=O)c3cccnc3)c(N)c2c(C)c1Cl
InChIKey: ZYYCQADEKMFTKC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation activity at human M4 receptor expressed in CHO cells co-expressing Gqi5 protein assessed as potentiation of EC20 acetyl choline-induced response by calcium mobilization assay
Measurement: EC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 317.8, ALogP 3.77, HBA 5, HBD 1, PSA 68.87, QED 0.73
Compound (SMILES): NC(=O)C[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)N[C@@H](Cc1nn[nH]n1)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: MDDRPRKKKZSHPN-BKHJTQGXSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal fluorescein-labeled human TCF4 (7 to 51 residues) binding to wild-type C-terminal His6-tagged beta-catenin (138 to 781 residues) expressed in Escherichia coli BL21 DE3 measured after 2.5 hrs by fluorescence polarization assay
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 805.17, ALogP 3.45, HBA 9, HBD 7, PSA 238.97, QED 0.08
Compound (SMILES): Cc1cc(N2CC(C(=O)NNC(=S)Nc3ccccc3)CC2=O)cc(C)c1S(N)(=O)=O
InChIKey: OWIMCWHOYBJYPJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human CA4 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 461.57, ALogP 1.32, HBA 5, HBD 4, PSA 133.63, QED 0.4
Compound (SMILES): O=C1NC(=O)C2(CCCc3ccccc32)N1S(=O)(=O)c1ccc(Br)cc1
InChIKey: PLHRUKZORBTXRB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat kidney ALR1 using DL-glyceraldehyde as substrate and NADPH preincubated for 5 mins followed by substrate addition and measured for 30 mins at 2 mins interval by spectrophotometry relative to control
Measurement: IC50 = 41380 nM (pChEMBL 4.380000114440918)
Descriptors: MW 435.3, ALogP 2.92, HBA 4, HBD 1, PSA 83.55, QED 0.74
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2cccc(NC(=O)COc3ccc4c(c3)NC(=O)CC4)c2)cc1
InChIKey: VPYDABUWOAAVNQ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human ROCK2 (11 to 552 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 = 3141 nM (pChEMBL 5.5)
Descriptors: MW 458.52, ALogP 3.91, HBA 5, HBD 3, PSA 99.77, QED 0.5
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NCC(O)CF)cc21
InChIKey: ABURREURZQHJNN-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT116 cells pre-incubated for 2 hrs before [1,2-14C] sodium acetate addition and measured after 3 hrs by [14C]-Acetate uptake assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 447.51, ALogP 3.4, HBA 5, HBD 3, PSA 87.38, QED 0.39
Compound (SMILES): O=C(COc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1)Nc1cccc(Cl)c1
InChIKey: MDHSFSUMZBWHRU-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human full length N-terminal GST-fused CDK2 (M1 to L298 residues)/human full length Cyclin-A2 (M1 to L432 residues) expressed in Sf9 cells using histone H1 as substrate measured after 1 hr by ADP-glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.84, ALogP 4.26, HBA 4, HBD 2, PSA 84.08, QED 0.52
Compound (SMILES): CCn1c2ccccc2c2cc(C3C(C(=O)OCC4CCCO4)=C(C)NC4=C3C(=O)CCC4)ccc21
InChIKey: SHBFRAVLHSPWTB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using ACTI as substrate incubated for 40 mins measured at 1 min intervals for 10 mins by Ellman's assay
Measurement: IC50 = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 484.6, ALogP 5.5, HBA 6, HBD 1, PSA 69.56, QED 0.48
Compound (SMILES): COc1ccc(C(=O)Cn2nnc(-c3ccccc3NC(=O)c3ccncc3)n2)cc1
InChIKey: HWRCGFCIHQBQRG-UHFFFAOYSA-N
Target: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NAW4
Assay: Inhibition of Plasmodium falciparum falcipain-3 preincubated for 30 mins followed by Z-Leu-Arg-AMC substrate addition and measured up to 15 mins by spectrofluorometric analysis
Measurement: IC50 = 6670 nM (pChEMBL 5.179999828338623)
Descriptors: MW 414.43, ALogP 2.88, HBA 8, HBD 1, PSA 111.89, QED 0.46
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc3c(c2)CCC(N2CC4CNCC4C2)CC3)nc1NC1CCOCC1
InChIKey: AWOZZSFQUNQZCX-UHFFFAOYSA-N
Target: TEL/AXL (CHIMERIC PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of TEL/AXL (unknown origin) expressed in mouse BA/F3 cells assessed as growth inhibition after 72 hrs by SRB assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 519.69, ALogP 2.87, HBA 8, HBD 4, PSA 117.43, QED 0.41
Compound (SMILES): O=C(c1cc2ccccc2[nH]1)N1CCN(CCOc2ccc3c(c2)OCO3)CC1
InChIKey: GDNIDPXEYGAWQX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 393.44, ALogP 2.73, HBA 5, HBD 1, PSA 67.03, QED 0.72
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cn(CCCCCO)c2ncccc12
InChIKey: DSCUSYQGBMLFMI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in AtT-20 cells measured every 2 secs for 2 mins by FLIPR assay
Measurement: EC50 = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 381.52, ALogP 3.9, HBA 4, HBD 2, PSA 67.15, QED 0.72
Compound (SMILES): C=C/C(C)=C/[C@@]1(C)SC(=O)C(C(C)=O)=C1O
InChIKey: UBMUOEDBRIIXFH-NNNHXZLVSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 2 (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q5TKS0
Assay: Binding affinity to Staphylococcus aureus wild type FabF expressed in Escherichia coli BL21 (DE3) PlysS cells by intrinsic tryptophan fluorescence quenching-based fluorimetric method
Measurement: Kd = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 238.31, ALogP 2.55, HBA 4, HBD 1, PSA 54.37, QED 0.61
Compound (SMILES): Cc1ccc(-c2cn(Cc3ccc(F)cc3)nn2)cc1C(=O)NCCN1CCOCC1
InChIKey: LLJLZCLCORQIHT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 6 mins followed by addition of acetylthiocholine iodide by Ellman's method
Measurement: IC50 = 21220 nM (pChEMBL 4.670000076293945)
Descriptors: MW 423.49, ALogP 2.5, HBA 6, HBD 1, PSA 72.28, QED 0.63
Compound (SMILES): CN(C)c1ccc(-c2cc(-c3cccc4ccccc34)nc3nncn23)cc1
InChIKey: IPPABVXASIKASH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel Ache using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by Ellman method
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 365.44, ALogP 4.68, HBA 5, HBD 0, PSA 46.32, QED 0.47
Compound (SMILES): CC(C)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCN(C(=O)CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCn4cc(CCC(=O)NCC[C@H](NC(=O)[C@H](Cc5ccc(F)c(F)c5)NC(=O)Nc5ccc6c(CN7CCCC7)nn(Cc7c(Cl)cccc7Cl)c6c5)C(=O)NCc5ccccc5)nn4)CC3(C)C)nc12
InChIKey: MZZHAFWMIZGYBK-RMOZULIXSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Antagonist activity at PAR2 in human EAhy926 cells assessed as inhibition of SLIGKV-NH2-induced intracellular calcium mobilization preincubated for 15 mins followed by SLIGKV-NH2 addition by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1787.88
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CCc1ccccc1)C(=O)NN(Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: KXELJBCQQBNBNC-NTTXIVLSSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin (1 to 28 residues) from human GHS-R1a expressed in pig LLC-PK1 cell membranes by LKB gamma counter method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 846, ALogP 2.99, HBA 8, HBD 9, PSA 253.87, QED 0.04
Compound (SMILES): Cc1nc2sc(C(=O)NCCc3cc(F)c(N4CCNCC4)cc3F)c(N)c2cc1F
InChIKey: FVWHINJFBTZPMX-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 449.5, ALogP 2.99, HBA 6, HBD 3, PSA 83.28, QED 0.56
Compound (SMILES): CCCCCCCCc1ccc(S(=O)(=O)C2C3CCC(N3)C2NCc2ccc3ccccc3c2)cc1
InChIKey: MCBLNMDMXVJSCB-UHFFFAOYSA-N
Target: Plasmepsin 4 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q17SB2
Assay: Inhibition of Plasmodium falciparum plasmepsin 4 using fluorescently labeled peptide substrate by fluorescence method
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 504.74, ALogP 6.18, HBA 4, HBD 2, PSA 58.2, QED 0.29
Compound (SMILES): C=CC(=O)NCCCN(C)c1ccc(C(F)(F)F)c(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c1
InChIKey: UPHRBAHFADHFKZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human N-terminal His-tagged JAK3 (795 to 1124 residues) expressed in baculovirus expression system in presence of 1 mM ATP by HTRF assay
Measurement: IC50 = 1276 nM (pChEMBL 5.889999866485596)
Descriptors: MW 496.49, ALogP 3.88, HBA 4, HBD 3, PSA 94.3, QED 0.25
Compound (SMILES): COc1ccc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccc(F)c(F)c2)cc1OC
InChIKey: WLRAQTWZGSZEJX-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780/ADR cells assessed as reduction in calcein AM efflux pre-incubated for 30 mins before calcein AM addition and measured for 60 mins by microplate reader analysis relative to control
Measurement: IC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 448.47, ALogP 5.25, HBA 3, HBD 1, PSA 54.56, QED 0.46
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(C)(C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C
InChIKey: BBICRBMYVOPKBH-KHJAVCKLSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 2312.75
Compound (SMILES): CCOc1ccc2[nH]cc(C3=CCN(Cc4cccc(OC)c4)CC3)c2c1
InChIKey: LNXJKTLOXRPPBG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cell membranes measured after 120 mins
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 362.47, ALogP 4.86, HBA 3, HBD 1, PSA 37.49, QED 0.68
Compound (SMILES): Cc1cccc(CN[C@H]2CC[C@H](CS(=O)(=O)N3CCC(NC(=O)c4cc(C5CC5)on4)CC3)CC2)c1
InChIKey: KIGXFOKUKAASGV-JKIUYZKVSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of recombinant SMYD3 (unknown origin) transfected in human HEK293 cells assessed as reduction in MEKK2 methylation incubated for 24 hrs by cellular mechanistic assay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 514.69, ALogP 3.73, HBA 6, HBD 2, PSA 104.54, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)NCCCC2CCCCC2)cc1NC(=O)c1ccc(-c2ccccc2Cl)s1
InChIKey: NNSOAJXXOQMFFE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of recombinant human His-tagged P38beta MAPK (1 to 364 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 495.09, ALogP 7.72, HBA 3, HBD 2, PSA 58.2, QED 0.31
Compound (SMILES): c1ccc(-c2nccc3c2[nH]c2ccccc23)nc1
InChIKey: MIJJBECNVSJLFN-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of biotinylated Bim peptide (81 to 106 residues) binding to His-tagged Mcl-1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells preincubated for 1 hr followed by biotinylated Bim peptide addition measured after 2 hrs by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 245.29, ALogP 3.78, HBA 2, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): CN1CCC(COc2cc(COc3ccccc3)on2)CC1.Cl
InChIKey: VCECBTAYAVTBCN-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from rat brain sigma2 receptor by PDSP assay
Measurement: Ki = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 302.37, ALogP 2.97, HBA 5, HBD 0, PSA 47.73, QED 0.82
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCN(CC(=O)NCc1ccccc1)C(=O)c1cccc2ccccc12
InChIKey: AIBZWRKVSGALQN-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human full length C-terminal FLAG-tagged HDAC2 expressed in baculovirus infected Sf9 insect cells using Boc-Lys(epsilon-acetyl)-AMC as substrate incubated for 90 mins by fluorescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 522.65, ALogP 5.38, HBA 4, HBD 3, PSA 104.53, QED 0.17
Compound (SMILES): CC(=O)c1c(NS(C)(=O)=O)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2n(C)c1=O
InChIKey: HSEQWGUPLOFKEC-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000316b GABRA1
Measurement: Ki = 1666 nM (pChEMBL 5.78000020980835)
Descriptors: MW 550.85, ALogP 5.8, HBA 6, HBD 1, PSA 98.13, QED 0.32
Compound (SMILES): OC[C@H]1CCCN1Cc1ccc(COc2cccc(SCc3ccccc3)c2)cc1
InChIKey: BARORSZYYCASMF-XMMPIXPASA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of recombinant human full-length N-terminal His-tagged SK2 expressed in baculovirus infected Sf9 insect cells using Sph as substrate measured after 30 mins in presence of [gamma32P]ATP by Cerenkov counting analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 419.59, ALogP 5.51, HBA 4, HBD 1, PSA 32.7, QED 0.46
Compound (SMILES): COc1cccc2cc(C#N)cnc12
InChIKey: OBYZRPNNWGILDV-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Binding affinity to full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) measured after 1 hr by Green fluorescent probe-based fluorescence polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 184.2, ALogP 2.12, HBA 3, HBD 0, PSA 45.91, QED 0.68
Compound (SMILES): Cc1c(C(=O)N2CCC2c2cccc(F)n2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: CFHLWNCWFIJGFX-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 393.38, ALogP 1.64, HBA 7, HBD 1, PSA 101.18, QED 0.53
Compound (SMILES): Cc1c(C(=O)Nc2nc(C3CCC3)c(CCN3CCCCC3)s2)cnn1-c1ccc(F)cn1.Cl.Cl
InChIKey: PWDSEIQTSDGRQI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERZ8
Assay: Inhibition of rat TRPV4 expressed in HEK293 cells assessed as reduction in Ca2+ influx incubated for 30 mins by Fluo4-AM dye based
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 468.6, ALogP 4.72, HBA 7, HBD 1, PSA 75.94, QED 0.54
Compound (SMILES): COc1cc2c(cc1OC1CCCC1)CC(C(=O)Nc1ccccn1)N=C2c1ccccc1
InChIKey: DNPDQFWRLLPSJT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D in human U937 cells using [3H]cAMP as substrate incubated for 30 mins
Measurement: IC50 = 10130 nM (pChEMBL 4.989999771118164)
Descriptors: MW 441.53, ALogP 4.81, HBA 5, HBD 1, PSA 72.81, QED 0.6
Compound (SMILES): Cc1c(C(=O)N2CC3C(C2)C3(C)C)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: DRXZWBGUBZXXCQ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 352.4, ALogP 1.24, HBA 6, HBD 1, PSA 88.29, QED 0.75