lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1cc(NC(=O)c2ccncc2)cc(-c2ccc(C3CCNCC3)cc2)c1
InChIKey: FJEFSXQLZKHOJS-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at human P2Y14R stably expressed in human forskolin treated THP1 cells assessed as reduction in P2Y14R agonist UDPG-induced inhibition of cAMP production incubated for 15 mins by competitive enzyme-linked immunoassay
Measurement: IC50 = 3.17 nM (pChEMBL 8.5)
Descriptors: MW 401.47, ALogP 4.17, HBA 4, HBD 3, PSA 91.32, QED 0.6
Compound (SMILES): C[C@H](Cc1ccsc1)NC(=O)NC[C@H](Cc1ccc2ccccc2c1)N(C)C
InChIKey: JRTJIFATICCDPS-VGSWGCGISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of mu opioid receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of forskolin-stimulated beta arrestin 2 recruitment preincubated for 30 mins followed by forskolin-stimulation and measured after 60 mins
Measurement: EC50 = 52.41 nM (pChEMBL 7.28000020980835)
Descriptors: MW 395.57, ALogP 4.3, HBA 3, HBD 2, PSA 44.37, QED 0.6
Compound (SMILES): CCC(C)NCCC(=O)[15NH]c1sc2c(c1-c1nc3cnccc3s1)CCNC2
InChIKey: ZBRPBUKYJOIFCH-XFDDJFSZSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 415.59, ALogP 3.78, HBA 7, HBD 3, PSA 78.94, QED 0.55
Compound (SMILES): O=C(c1cnn(-c2nc3c(c(=O)[nH]2)CCC3)c1C1CC1)N1CCC(c2nc3ccccc3s2)CC1
InChIKey: YAVXKZDNWNLGIO-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 486.6, ALogP 3.95, HBA 7, HBD 1, PSA 96.77, QED 0.47
Compound (SMILES): CCCNC(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12
InChIKey: DMWLTPXPTAGFNE-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 301.39, ALogP 3.19, HBA 3, HBD 2, PSA 63.13, QED 0.89
Compound (SMILES): O=c1[nH]c2ccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)cc2c(=O)n1O
InChIKey: AFUQQUZHTNOXGP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H activity expressed in Escherichia coli using 32P-labeled template 31Trna RNA and DNA oligonucleotide 21P
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 401.32, ALogP 1.75, HBA 6, HBD 3, PSA 121.26, QED 0.58
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCOCCCOc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(C)(C)F)c(F)c2)C(C)(C)C)cc1
InChIKey: PMXVLCRRMGVGJX-DXALMRNBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent ligand from human recombinant GST-tagged ER-alpha ligand binding domain (307 to 554 residues) incubated for 15 mins by TR-FRET based competitive assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 975.19, ALogP 7.96, HBA 10, HBD 4, PSA 158.35, QED 0.06
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC)c2c(c1)OC(C)(C)c1cn[nH]c1-2
InChIKey: QQZALPJNSWDNME-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in HEK293 EBNA cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 356.51, ALogP 5.96, HBA 3, HBD 1, PSA 47.14, QED 0.62
Compound (SMILES): CP(C)(=O)c1ccccc1Nc1nc(Nc2cnn(CC(F)F)c2)nc2[nH]ccc12
InChIKey: ONEWTZUIIHEBBA-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant N-terminal GST-tagged human FAK (327 to 1052 residues) expressed in baculovirus expression system using TK as substrate incubated for 50 mins in presence of ATP and measured after 1 hr by HTRF assay
Measurement: IC50 = 132.6 nM (pChEMBL 6.880000114440918)
Descriptors: MW 431.39, ALogP 4.15, HBA 7, HBD 3, PSA 100.52, QED 0.38
Compound (SMILES): Cc1cc(C(=O)N[C@@H](CC(=O)N2CCC[C@@H]2c2ccccc2)C(=O)N[C@@H](C)c2ncc(-c3ccccc3)[nH]2)no1
InChIKey: NHJDLVHFWAVMAP-AMZDPNTKSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S proteasome subunit beta-5i using Ac-ANW-AMC as substrate and measured every 30 secs for 30 mins by microtiter plate assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 540.62, ALogP 4.1, HBA 6, HBD 3, PSA 133.22, QED 0.29
Compound (SMILES): COc1cc(OC)cc(Oc2ccc(C(C)N(C)c3ncc4c(N)nc(N)nc4n3)cc2)c1
InChIKey: NDVSCZJCNUNXOK-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: T1VXA1
Assay: Inhibition of recombinant Schistosoma mansoni sirtuin 2 (21 to 322 residues) expressed in Escherichia coli BL21(DE3) cells using ZMAL as substrate after 1 hr in presence of NAD+ by homogeneous fluorescence based analysis
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 447.5, ALogP 3.59, HBA 10, HBD 2, PSA 134.53, QED 0.43
Compound (SMILES): CCN(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)n2)cc1C
InChIKey: IODNCUBVNGPNOQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 451.55, ALogP 2.63, HBA 6, HBD 2, PSA 118.28, QED 0.62
Compound (SMILES): NCCCCCCNc1nc(-c2ccncc2)nc2cnccc12
InChIKey: RYHJQXBDKSOSEJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 322.42, ALogP 3.02, HBA 6, HBD 2, PSA 89.61, QED 0.62
Compound (SMILES): CC(O[C@H]1CC[C@]2(CC1)COC(C)(C)C2)c1nc(-c2ccc(CS(C)(=O)=O)cc2)no1
InChIKey: WAFRCJFBOWCUFJ-NFGBDCEMSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at recombinant human GPR119 expressed in HEK293 cells assessed as increase in intracellular cAMP accumulation measured after 30 mins
Measurement: EC50 = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 448.59, ALogP 4.49, HBA 7, HBD 0, PSA 91.52, QED 0.64
Compound (SMILES): N#CN1CC[C@@H](CC(=O)Nc2nnc(-c3ccccc3)s2)C1
InChIKey: ZFIXWRFMOBNIJI-NSHDSACASA-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 313.39, ALogP 2.34, HBA 6, HBD 1, PSA 81.91, QED 0.88
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2C(=O)NC(C(=O)Nc2ccccc2)C(C)C)cc1
InChIKey: XVIULLVMDNLWKM-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: Inhibition of RAD52 (unknown origin) assessed as reduction in RAD52-ssDNA interaction using Cy3-dT30-Cy5 ssDNA by FRET assay
Measurement: IC50 = 1246 nM (pChEMBL 5.900000095367432)
Descriptors: MW 445.52, ALogP 4.34, HBA 4, HBD 3, PSA 96.53, QED 0.48
Compound (SMILES): COc1ccc(C(=O)CC2(O)C(=O)Nc3ccc(Br)cc32)cc1
InChIKey: LUZKTAQYDAYQDL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.21, ALogP 2.87, HBA 4, HBD 2, PSA 75.63, QED 0.81
Compound (SMILES): CCOC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(Br)c(F)c1
InChIKey: JFPZNIUENSYEET-WMZOPIPTSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of capsid in HBV infected in human HepG.2.2.15 cells assessed as reduction of HBV DNA incubated for 5 days by quantitative PCR analysis
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 553.41, ALogP 2.74, HBA 9, HBD 2, PSA 113.35, QED 0.5
Compound (SMILES): Cl.NCc1cc(=O)c2cc(-c3cn(Cc4ccccc4)nn3)ccc2o1
InChIKey: NZXCGCYLYQSMKH-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity in presence of 1,5-Diaminopentane incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 332.36, ALogP 2.56, HBA 6, HBD 1, PSA 86.94, QED 0.62
Compound (SMILES): Cc1c(C(=O)N2CCC(C#N)(c3ccccc3)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: VDOHXQLTTWURAD-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 428.5, ALogP 2.45, HBA 6, HBD 1, PSA 107.67, QED 0.69
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2c(C)cc(O)cc2C)cc2[nH]ncc12
InChIKey: HEHFJBTUIZUCRL-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human Gst-tagged TYK2 ( 871 to 1187 residues) expressed in baculovirus using biotin-synthetic peptide as substrate after 20 mins by HTRF assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 345.42, ALogP 3.31, HBA 4, HBD 3, PSA 95.08, QED 0.68
Compound (SMILES): Cc1c(C(=O)N2CCC(N3CCCC3=O)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: XFGCMEXFUQXAKA-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 409.45, ALogP 0.74, HBA 7, HBD 1, PSA 108.6, QED 0.69
Compound (SMILES): CC1c2nc(NCC(F)F)c(N3CCC(Oc4ccc(F)cc4F)CC3)nc2CCN1S(C)(=O)=O.O=C(O)C(F)(F)F
InChIKey: UKZVMZGGCRXIBT-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Perkin Elmer Lance HTRF Ultrac-AMP assay
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 517.55, ALogP 3.36, HBA 7, HBD 1, PSA 87.66, QED 0.56
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 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
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 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from recombinant human KOR transiently expressed in HEK293 cell membranes measured after 60 mins
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 1381.65
Compound (SMILES): COC(=O)c1ccc(CSc2ccc3nc(N)sc3c2)cc1
InChIKey: CJRBTBVFIXNQRL-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of Leishmania major pteridine reductase 1 using di-hydrobiopterine as substrate in presence of NADPH
Measurement: IC50 = 47600 nM (pChEMBL 4.320000171661377)
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: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Antagonist activity at rat alpha7 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 = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 3390.84
Compound (SMILES): O=C(NCCCCCCCn1cc(-c2cccnc2)nn1)c1ccccc1-n1cc(CN2CCC(O)CC2)nn1
InChIKey: PJKUJUBULKDNCL-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: Q99KQ4
Assay: Inhibition of recombinant mouse wild-type NAMPT expressed in bacterial expression system using PRPP as substrate in presence of mouse NMNAT-3 measured for 1 hr by fluorescence assay
Measurement: IC50 = 41.8 nM (pChEMBL 7.380000114440918)
Descriptors: MW 543.68, ALogP 3.26, HBA 10, HBD 2, PSA 126.88, QED 0.25
Compound (SMILES): O=C1c2cc(Cl)ccc2NC(c2ccc(Cl)c(Cl)c2)c2cccn21
InChIKey: WMXCXARDLDEZNL-UHFFFAOYSA-N
Target: DNA ligase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18858
Assay: Inhibition of human DNA ligase 1 using 52-mer DNA/25-mer DNA/27-mer DNA as substrate
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 377.66, ALogP 5.65, HBA 3, HBD 1, PSA 34.03, QED 0.59
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 terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 354.33, ALogP 2.28, HBA 4, HBD 1, PSA 70.99, QED 0.9
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(C(F)(F)F)ccc3s1)C[C@@H](C)NC2
InChIKey: URHHMTVFLPPDJG-GFCCVEGCSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 498.6, ALogP 4.64, HBA 7, HBD 3, PSA 75.28, QED 0.39
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2csc(-c3ccc4c(c3)CCO4)n2)c1
InChIKey: USRQOUCMARZHCZ-UHFFFAOYSA-N
Target: Dynamin-1-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: O00429
Assay: Inhibition of DRP1 (unknown origin) using GTP as substrate incubated for 20 mins by malachite green reagent based colorimetric assay
Measurement: IC50 = 39500 nM (pChEMBL 4.400000095367432)
Descriptors: MW 459.53, ALogP 4.85, HBA 6, HBD 2, PSA 93.45, QED 0.43
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: ZKVMTUXJTMDQIJ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 < 10 nM (pChEMBL 8)
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: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of NAE (unknown origin) using GST-tagged Ubc12 and Flag-tagged Nedd8 measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine as substrate preincubated for 20 mins followed by substrate addition and measured upto 5 mins by Ellman's method
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 312.36, ALogP 4.39, HBA 1, HBD 1, PSA 19.03, QED 0.74
Compound (SMILES): O=C(Cc1ccccn1)Nc1ccc(N2CCC(c3nnc(NC(=O)Cc4cccc(OC(F)(F)F)c4)s3)CC2)nn1
InChIKey: KSCWBEZNZAWHDM-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: D3Z7P3
Assay: Inhibition of mouse kidney glutaminase assessed as ammonia formation at 0.1 uM using glutamine as substrate by Nessler's reagent based assay relative to control
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 598.61, ALogP 4.37, HBA 10, HBD 2, PSA 135.12, QED 0.29
Compound (SMILES): Cc1ccc(-c2cc3c(N[C@@H](CC4CCCCC4)P(=O)(O)O)ncnc3s2)cc1Cl
InChIKey: LFSZIZASVGWYFL-LJQANCHMSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Allosteric inhibition of N-terminal His-tagged human FPPS expressed in Escherichia coli BL21 (DE3) pre-incubated for 10 mins before addition of GPP and [14C]-IPP by scintillation counting method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 465.94, ALogP 6.21, HBA 5, HBD 3, PSA 95.34, QED 0.37
Compound (SMILES): CC(C)CSc1nnc2scc(-c3ccc(Cl)cc3)n12
InChIKey: HGLBUQRDKXVNAB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant full-length N-terminal His-tagged human IDO1 (1 to 403 residues) expressed in Escherichia coli BL21(DE3) cells
Measurement: IC50 = 255.5 nM (pChEMBL 6.590000152587891)
Descriptors: MW 323.87, ALogP 4.86, HBA 5, HBD 0, PSA 30.19, QED 0.64
Compound (SMILES): CCN(CC)C(=O)Oc1ccc(C(=O)Nc2cccc(CNS(=O)(=O)c3cccnc3)c2)cc1
InChIKey: OLRZIANZJZAORL-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Negative allosteric modulation of recombinant rat GluN1/GluN2C 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 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 482.56, ALogP 3.65, HBA 6, HBD 2, PSA 117.7, QED 0.48
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: CFZOXULYZCDSIC-NTVFQGAVSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 1759
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]somatostatin-14 (Tyr11) from human SSTR5 expressed in African green monkey COS1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
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 CHO-RD-HGA16 cells co-expressing Galpha16 assessed as suppression of 100 nM CP55,940-induced calcium mobilization pre-incubated for 15 mins by Calcium 5 dye based FLIPR assay
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 386.86, ALogP 5.5, HBA 4, HBD 2, PSA 67.43, QED 0.58
Compound (SMILES): CCCn1c(=O)c2c(nc3cc(OC)ccn32)n(CCCCNC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: WUZBOJXXYMKMMF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB11 from human A3 adenosine receptor expressed in CHO cell membranes measured after 2 hrs by scintillation spectrometric method
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 531.57, ALogP 2.1, HBA 10, HBD 1, PSA 133.77, QED 0.24
Compound (SMILES): CN(C)CCCNc1nc(/C=C/c2ccc(F)c(F)c2)nc2ccccc12
InChIKey: YRVAGQCIRUZTBX-PKNBQFBNSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 368.43, ALogP 4.44, HBA 4, HBD 1, PSA 41.05, QED 0.63
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCOc1ccc(C(C)=O)c(O)c1)CC2
InChIKey: GQORNNSDCGMJPS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate measured after 30 mins by fluorimetric assay
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 399.49, ALogP 3.83, HBA 6, HBD 1, PSA 68.23, QED 0.51
Compound (SMILES): COc1cc(-c2csc(NC(=O)CCN3CCN(Cc4cccc([N+](=O)[O-])c4)CC3)n2)ccc1O
InChIKey: UBQIVARJJWYNRS-UHFFFAOYSA-N
Target: Myeloid differentiation primary response protein MyD88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99836
Assay: Binding affinity to recombinant human MyD88 TIR domain (157 to 296 residues) expressed in Escherichia coli BL21(DE3) by surface plasmon resonance analysis
Measurement: Kd = 34500 nM (pChEMBL 4.460000038146973)
Descriptors: MW 497.58, ALogP 3.58, HBA 9, HBD 2, PSA 121.07, QED 0.34
Compound (SMILES): Nc1n[nH]c(N2CCC(N(CCO)CCc3ccc(Cl)cc3)CC2)n1
InChIKey: WJUJBVLSGCCBRG-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 = 6300 nM (pChEMBL 5.199999809265137)
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 KIT
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 516.9, ALogP 6.9, HBA 5, HBD 1, PSA 69.68, QED 0.29
Compound (SMILES): Cc1c(C(=O)NCc2cccc(C(F)(F)F)c2)cnn1-c1cccc(C(F)(F)F)c1
InChIKey: IDHZKOKSMMITTK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha-induced calcium flux by Fluo-4 NW or Calcium 4 dye based FLIPR TETRA assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 427.35, ALogP 5.15, HBA 3, HBD 1, PSA 46.92, QED 0.59
Compound (SMILES): O=C(CCNCc1ccccc1)NCc1ccccc1
InChIKey: WDQLKLNXCFXEKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-HT from human 5-HT7 receptor expressed in CHOK1 cell membranes after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 268.36, ALogP 2.48, HBA 2, HBD 2, PSA 41.13, QED 0.76
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](CC2CCCCC2)NC(=O)c2cccc(C#N)c2)cc1
InChIKey: GBSTYZMACHDGAM-DEOSSOPVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.66, ALogP 4.34, HBA 5, HBD 3, PSA 128.16, QED 0.49
Compound (SMILES): O/C(=C\C1=Nc2ccccc2C2=NCCN12)c1ccccc1
InChIKey: CSOOKANMDGHCRH-VBKFSLOCSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His-tagged truncated human PI3Kbeta (deltaN 1 to 108 residues) after 2 hrs in presence of [33P]ATP by BetaPlate liquid scintillation counting analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 289.34, ALogP 3.39, HBA 4, HBD 1, PSA 48.19, QED 0.86
Compound (SMILES): COc1ccc(N2CCN=C2c2ccc(C3=NCCN3)cc2)cc1
InChIKey: PVVVEYCMQCIFES-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus (A/Puerto Rico/8/34(H1N1)) PA endonuclease infected in MDCK cells assessed as reduction in virus titer treated with cells for 1 hr prior to viral infection for 1 hr followed by compound washout and subsequent compound addition measured after 48 hrs by hemagglutination test
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 320.4, ALogP 2.31, HBA 5, HBD 1, PSA 49.22, QED 0.94
Compound (SMILES): COC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)c1ccccn1
InChIKey: ILXPVEXXHFDBTO-LJAQVGFWSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 (unknown origin) using FAM-RHKK(Ac)LM as substrate measured after 60 mins by electrophoretic mobility shift assay
Measurement: IC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 516.6, ALogP 4.63, HBA 6, HBD 1, PSA 86.11, QED 0.23
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 terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
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 GDP bound N terminal His-tagged KRAS G12C/C118A mutant (unknown origin) (1 to 169 residues) assessed as reduction in SOS-mediated guanine nucleotide exchange preincubated for 2 hrs followed by addition of SOS and GTP and measured after 1 hr by alphascreen assay
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
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 CHO-RD-HGA16 cells co-expressing Galpha16 assessed as suppression of 100 nM CP55,940-induced calcium mobilization pre-incubated for 15 mins by Calcium 5 dye based FLIPR assay
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
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] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A 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 > 500000 nM (pChEMBL 3.3010001182556152)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli BL21 cells 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 = 1880 nM (pChEMBL 5.730000019073486)
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: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human full length TRKB expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
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 (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2''3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido-[1,2-a]indol-5-ium-2-sulfonate binding to human GST/His-tagged RIP1 (1 to 375) expressed in baculovirus expression system preincubated for 10 mins followed by fluorescently labeled ATP-competitive ligand addition and measured after 20 mins by fluorescence polarization 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): Nc1ncnc2c3c(n(-c4ccc(NC(=O)Cn5ccnc5)cc4)c12)CCC3
InChIKey: QNNVSAGZZHQVMA-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 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 373.42, ALogP 2.33, HBA 7, HBD 2, PSA 103.65, QED 0.57
Compound (SMILES): Cc1cc(Nc2ccc(N3CCN(C)CC3)cc2)n2nc(SCc3ccc(Cl)cc3)nc2n1
InChIKey: NLKNXJVVYOEKIG-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21(DE) using H3K4me2 substrate by amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 22860 nM (pChEMBL 4.639999866485596)
Descriptors: MW 480.04, ALogP 4.87, HBA 8, HBD 1, PSA 61.59, QED 0.4
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 terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 436.52, ALogP 1.23, HBA 6, HBD 1, PSA 104.19, QED 0.78
Compound (SMILES): Cl.Cl.Cl.NCc1ncc(S(=O)(=O)c2cnc(-c3ccccc3)nc2)s1
InChIKey: DJQOEPYQBBPETJ-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 20 hrs by luminescence based assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 332.41, ALogP 1.89, HBA 7, HBD 1, PSA 98.83, QED 0.78
Compound (SMILES): NC(=S)c1cccc(-c2cn(C3CCCCC3)c3cc(CO)ccc23)c1
InChIKey: QIEDWAZBNXUYSM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 364.51, ALogP 4.94, HBA 3, HBD 2, PSA 51.18, QED 0.64
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCCN(CC5CCCCC5)CC4)cc3n2)cc1Cl
InChIKey: HWCYITXBMHXRCN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 6.46 nM (pChEMBL 8.1899995803833)
Descriptors: MW 483.06, ALogP 5.76, HBA 6, HBD 0, PSA 42.24, QED 0.45
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 purified recombinant human IDO1 using L-tryptophan substrate incubated fro 30 mins
Measurement: IC50 = 10230 nM (pChEMBL 4.989999771118164)
Descriptors: MW 485.03, ALogP 6.1, HBA 4, HBD 3, PSA 94.03, QED 0.22
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(F)cc3s1)CCNC2
InChIKey: JLNLRLCQUTVKBH-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 434.56, ALogP 3.37, HBA 7, HBD 3, PSA 75.28, QED 0.47
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-DPN from guinea pig kappa 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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B preincubated for 30 mins followed by p-tyramine hydrochloride addition measured after 30 mins by Amplex red fluorescence based spectrophotometry
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
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 LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant His6/GST-tagged human HDAC1 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 = 16.52 nM (pChEMBL 7.78000020980835)
Descriptors: MW 428.54, ALogP 4.06, HBA 7, HBD 3, PSA 104.21, QED 0.41
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(F)cc3)nc(SCC(=O)Nc3cccc(C)c3)c2C#N)cc1
InChIKey: DBHDXLDCNKAVCO-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDHA assessed as conversion of pyruvate to lactate measuring disappearance of NADH after 10 mins by fluorescence assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 467.57, ALogP 6.77, HBA 4, HBD 1, PSA 65.78, QED 0.32
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP-9 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 terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human recombinant CYP11B2 using deoxycorticosterone as substrate incubated for 90 mins by cell-based HPLC analysis
Measurement: IC50 = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 254.27, ALogP 2.97, HBA 4, HBD 0, PSA 43.6, QED 0.71
Compound (SMILES): NC(=S)c1cccc(-c2cn(CC3CC(O)C(O)C3)c3cc(CO)ccc23)c1
InChIKey: ONJMAZJWYVLYJH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 396.51, ALogP 2.57, HBA 5, HBD 4, PSA 91.64, QED 0.5
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2cccc(NC(=O)COc3ccc4c(c3)OCCO4)c2)cc1
InChIKey: GLDUGTUAULCZFO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human ROCK1 (17 to 535 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): O=C(Nc1nc2cc(-c3ccccc3)ccn2n1)c1ccc(F)c(F)c1
InChIKey: PFJPJRFGGOQQOE-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.33, ALogP 3.93, HBA 4, HBD 1, PSA 59.29, QED 0.61
Compound (SMILES): COC[C@@H](C)Oc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: UHGKHVDHBHYHFY-LLYBFZRZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR catalytic domain (668 to 1210 residues) expressed in baculovirus expression system using TK-biotin peptide as substrate measured after 10 mins by HTRF assay
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human His-tagged ACC1 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 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 458.52, ALogP 5.46, HBA 6, HBD 2, PSA 98.51, QED 0.36
Compound (SMILES): CCC/C(=C\c1cc(OCc2ccc3nc(C(F)(F)F)cc(OC)c3c2)ccc1OCC1CCN(C)CC1)C(=O)O
InChIKey: QQBUOAQHLBBDFR-PXLXIMEGSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist actvity in pFA-GAL4-DBD fused PPARgamma LBD (unknown origin) transfected in HEK293T cells assessed as inhibition of rosiglitazone-induced PPARgamma transactivation incubated for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 572.62, ALogP 6.83, HBA 6, HBD 1, PSA 81.12, QED 0.25
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(Oc3ccncc3)c(O)cc2Br)C1=O
InChIKey: KVPJKWNTWFDKQK-AUWJEWJLSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 407.25, ALogP 4.01, HBA 6, HBD 1, PSA 79.73, QED 0.78
Compound (SMILES): Cl.NCc1cc(NCc2cccc(C(=O)NCc3cc4ccccc4s3)c2)ncn1
InChIKey: JPFPTPUOOWINOW-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 403.51, ALogP 3.69, HBA 6, HBD 3, PSA 92.93, QED 0.44
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), Homo sapiens
UniProt: O00519
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 = 1 nM (pChEMBL 9)
Descriptors: MW 469.47, ALogP 5.02, HBA 6, HBD 2, PSA 103.02, QED 0.54
Compound (SMILES): COc1ccc(-c2c(Nc3ccccn3)[nH]c3c(-c4ccccc4)c(-c4ccccn4)nn3c2=O)cc1
InChIKey: IWJDJEIWLIULBG-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 486.54, ALogP 5.57, HBA 7, HBD 2, PSA 97.2, QED 0.32
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 C57BL/6 mouse plasma by fluorescence assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
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: Serine/threonine-protein kinase TAO2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLS3
Assay: Inhibition of rat TAOK2 (1 to 320 residues) expressed in Baculovirus/insect cell expression system assessed as remaining activity using MBP as substrate and [32P]ATP measured after 10 mins by Kinase-Glo assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 421.25, ALogP 4.87, HBA 4, HBD 1, PSA 72.2, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3c(c2)CC(c2ccc(Cl)cc2)OC3=O)cc1C
InChIKey: WMGRTKLFMHNQKG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 6770 nM (pChEMBL 5.170000076293945)
Descriptors: MW 405.88, ALogP 5.66, HBA 3, HBD 1, PSA 55.4, QED 0.57