lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#C/C(=C(/O)c1cc(O)c(O)c([N+](=O)[O-])c1)c1ccccn1
InChIKey: CZEORYFJWFRVAZ-LCYFTJDESA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 <= 750 nM (pChEMBL 6.125)
Descriptors: MW 299.24, ALogP 2.35, HBA 7, HBD 3, PSA 140.51, QED 0.26
Compound (SMILES): CC(=O)OC[C@@](C)(OC(C)=O)[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3[C@H](O)[C@H]2C1
InChIKey: NIGGKHQHUNJNPM-ZTZNYMEBSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 in human HepG2 cells using NBD22-labeled sterol as substrate incubated for 6 hrs by fluorescence based assay
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 529.54, ALogP 2.73, HBA 11, HBD 1, PSA 151.46, QED 0.43
Compound (SMILES): CC(c1cc(F)c2ncccc2c1)n1cnc2ncc(-c3ccncc3)nc21
InChIKey: KUCORTCSFFEDPM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) assessed as decrease in phosphorylation of TK substrate-biotin peptide preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: EC50 = 190.3 nM (pChEMBL 6.71999979019165)
Descriptors: MW 370.39, ALogP 4.18, HBA 6, HBD 0, PSA 69.38, QED 0.48
Compound (SMILES): COc1ncc(CS(=O)(=O)Nc2ccc(Cl)nc2O)cc1Cl
InChIKey: GHOIZZRUBGGBHC-UHFFFAOYSA-N
Target: Protein S100-A9 (SINGLE PROTEIN), Homo sapiens
UniProt: P06702
Assay: Binding affinity to biotinylated recombinant human S100A9 expressed in Escherichia coli BL21 (DE3)/pET1120 (PLR757 ) assessed as inhibition of S100A9 binding to human IgGiFc tagged recombinant human RAGE incubated for 1 hr by AlphaScreen assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 364.21, ALogP 2.44, HBA 6, HBD 2, PSA 101.41, QED 0.79
Compound (SMILES): N#Cc1ccc(CNc2nc3cc(C(F)(F)F)ccc3nc2C(=O)O)cc1
InChIKey: RFEBDZANCVHDLP-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv DprE1
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 372.31, ALogP 3.83, HBA 5, HBD 2, PSA 98.9, QED 0.72
Compound (SMILES): O=c1[nH]c2ccc(NS(=O)(=O)C3CCCCC3)cc2c2ccccc12
InChIKey: XSKZAFRRUUOUOB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human His-tagged BRD4 bromodomain 1/2 (2 to 1362 residues) expressed in s9f insect cells using biotinylated H4(1 to 21)K5/8/12/16Ac peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by Alpha screen assay
Measurement: IC50 = 5920 nM (pChEMBL 5.230000019073486)
Descriptors: MW 356.45, ALogP 3.76, HBA 3, HBD 2, PSA 79.03, QED 0.7
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ncc(C(=O)N3CCc4ccccc4C3)c2C)n1
InChIKey: RMVGLQZGBDDGDD-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 349.39, ALogP 1.77, HBA 5, HBD 1, PSA 83.88, QED 0.76
Compound (SMILES): CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCC(NC1CCN(C(=O)OC(C)(C)C)CC1)C2
InChIKey: BXSKGPAPTJXULO-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 526.73, ALogP 5.83, HBA 7, HBD 2, PSA 83.56, QED 0.45
Compound (SMILES): O=C1C(Sc2nc[nH]n2)=C/C(=N\S(=O)(=O)c2ccccc2)c2ccccc21
InChIKey: ZXKPLPGAAWNYEJ-PXLXIMEGSA-N
Target: Fascin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16658
Assay: Inhibition of GST-tagged recombinant human fascin 1 expressed in Escherichia coli BL21/DE3 assessed as inhibition of actin fiber growth pre-incubated for 30 mins before polymerized actin addition and followed by Alexa fluro 488 phalloidin addition and measured after 1 hr under dark condition
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 396.45, ALogP 2.86, HBA 6, HBD 1, PSA 105.14, QED 0.73
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4c(C)n[nH]c4C)cc3s1)CCNC2
InChIKey: QSTJMAHVLPABQM-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.69, ALogP 4.24, HBA 8, HBD 4, PSA 103.96, QED 0.25
Compound (SMILES): CC1(C#N)CCc2cc(-c3cnc(N)c(-c4ccc5c(c4)CCNC5=O)c3)ccc21
InChIKey: PHEPOBHNYKDJCT-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 < 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 394.48, ALogP 4.01, HBA 4, HBD 2, PSA 91.8, QED 0.69
Compound (SMILES): COc1cccc(Cc2cc(C)nn(C(C)C(=O)Nc3ccc(F)cc3)c2=O)c1
InChIKey: DVUHKFBZHDDROL-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Biased agonist activity at human FPR1 expressed in FlpIn-CHO cells assessed as stimulation of ERK1/2 phosphorylation measured after 7 mins by Alphascreen assay
Measurement: EC50 = 8511.38 nM (pChEMBL 5.070000171661377)
Descriptors: MW 395.43, ALogP 3.49, HBA 5, HBD 1, PSA 73.22, QED 0.69
Compound (SMILES): N#Cc1nc2c(nc1C#N)-c1ccccc1C2=O
InChIKey: HUWWIHVYVDAXCT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-AMC as substrate
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 232.2, ALogP 1.43, HBA 5, HBD 0, PSA 90.43, QED 0.58
Compound (SMILES): Cc1c(C(=O)N2CC3(C2)CC(F)(F)C3)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: SCRXQLWDXUFVNC-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 = 1 nM (pChEMBL 9)
Descriptors: MW 374.35, ALogP 1.39, HBA 6, HBD 1, PSA 88.29, QED 0.73
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@@H]2C[C@H]3OC(C)(C)O[C@H]3[C@@H]3CCCC[C@H]32)c2cccc(OCCN3CCOCC3)c2)cc1OC
InChIKey: OIOSFILKWZCANY-GOIICHGASA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Inhibition of human full length N-terminal His-tagged/C-terminal FLAG tagged FKBP51 expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by competitive fluorescence polarization assay
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 748.96, ALogP 6.36, HBA 10, HBD 0, PSA 105.23, QED 0.22
Compound (SMILES): Cc1cccc(-c2nn(CC(=O)Nc3ccccc3)cc2-c2ccc3nsnc3c2)n1
InChIKey: SGRUFRVQDUAMQS-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-tagged ALK5 expressed in Sf9 insect cells using casein as substrate incubated for 60 mins in presence of [33P]-ATP by radiometric assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 426.51, ALogP 4.56, HBA 7, HBD 1, PSA 85.59, QED 0.45
Compound (SMILES): FC(F)(F)Cc1cc2c(N3CCC(CN[C@H]4C[C@@H]4c4ccccc4)CC3)ncnc2s1
InChIKey: HGLWHAHBSIAAJV-QUCCMNQESA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 (172 to 852 residues) using biotin-labelled H3K4me2 (1 to 24 residues) after 1 hr by TR-FRET assay
Measurement: IC50 = 61.04 nM (pChEMBL 7.210000038146973)
Descriptors: MW 446.54, ALogP 5.16, HBA 5, HBD 1, PSA 41.05, QED 0.57
Compound (SMILES): NC(=O)c1cccc2[nH]c(CN3CCC(C(=O)Nc4cc5ccccc5cn4)CC3)nc12
InChIKey: XRONFEOKSMLPJF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 428.5, ALogP 3.06, HBA 5, HBD 3, PSA 117, QED 0.45
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCOc1ccc3c(C)c(C)c(=O)oc3c1)CC2
InChIKey: GWSRBMJZRDYLBB-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in MDCK cells assessed as reduction in calcein-AM efflux preincubated for 30 mins followed by calcein-AM addition measured after 30 mins by spectrofluorimetric method
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 423.51, ALogP 4.25, HBA 6, HBD 0, PSA 61.14, QED 0.42
Compound (SMILES): CNS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(C(N)=O)cc3)c2)cc1
InChIKey: TWYURBNSUMQJNK-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 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 382.45, ALogP 2, HBA 5, HBD 3, PSA 128.17, QED 0.62
Compound (SMILES): CCOC(=O)c1ccccc1Nc1cccc2ccccc12
InChIKey: FOSLUGMLIBMTOA-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of N-terminal His6-tagged human CDC25A (336 to 508 residues) expressed in Escherichia coli BL21(DE3) cells using OMFP as substrate by double reciprocal Lineweaver-Burk plot analysis
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 291.35, ALogP 4.76, HBA 3, HBD 1, PSA 38.33, QED 0.7
Compound (SMILES): CC(=O)C1=C(O)C=C2Oc3c(C(=O)CSC#N)c(O)c(C)c(O)c3[C@@]2(C)C1=O
InChIKey: DBIFDDHMMAMSKL-IBGZPJMESA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of Tdp1 (unknown origin)
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 401.4, ALogP 2.32, HBA 9, HBD 3, PSA 144.92, QED 0.39
Compound (SMILES): Ic1ccccc1/C=C1\C=C(CCN2CCOCC2)c2ccccc21
InChIKey: BWESKOGRSCYKCL-KNTRCKAVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor
Measurement: Ki = 607 nM (pChEMBL 6.21999979019165)
Descriptors: MW 443.33, ALogP 4.95, HBA 2, HBD 0, PSA 12.47, QED 0.62
Compound (SMILES): Nc1ncc(-c2ccc(S(=O)(=O)NC3CC3)cc2)nc1-c1ccc2c(c1)OCCNC2=O
InChIKey: KVFRULARNFQPTP-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 451.51, ALogP 1.96, HBA 7, HBD 3, PSA 136.3, QED 0.54
Compound (SMILES): NC(=O)c1ccc(-c2cnn3ccc(NCc4cccnc4)nc23)cc1
InChIKey: LMGXQBQAUALFTB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant N-Terminal GST-tagged human RET V804M mutant (658 to end residues) incubated for 15 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 344.38, ALogP 2.5, HBA 6, HBD 2, PSA 98.2, QED 0.58
Compound (SMILES): Sc1nnc2c3c4c(sc3n3c(S)nnc3n12)CCCC4
InChIKey: VZXKORSAFKZHOE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of rat cortex adenosine A1 receptor using [3H]CCPA measured after 90 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 334.45, ALogP 2.44, HBA 9, HBD 2, PSA 60.38, QED 0.49
Compound (SMILES): Cl.NCc1cc(=O)c2cc(-c3cnc4ccccc4c3)ccc2o1
InChIKey: OIYNCUCUVOFHJE-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 302.33, ALogP 3.47, HBA 4, HBD 1, PSA 69.12, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccc(Br)cc3)C2)cc1
InChIKey: VARWAVMNTFHJRR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human CA1 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 438.3, ALogP 2.09, HBA 4, HBD 2, PSA 109.57, QED 0.76
Compound (SMILES): N=c1ccc(-c2cccc(N)c2)nn1CCCC(=O)O
InChIKey: YUDOSHUOJAVSQJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Antagonist activity at human alpha1beta2gamma2S GABA(A) receptor expressed in human tsA201 cells assessed as inhibition of GABA-induced membrane potential after 16 to 24 hrs by FMP-blue assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 272.31, ALogP 1.48, HBA 5, HBD 3, PSA 104.99, QED 0.72
Compound (SMILES): CCN1CC2CCC(C1)N2C(=O)c1cnn(-c2nn3cccc3c(=O)[nH]2)c1C
InChIKey: CBFXHPIRCVGCJK-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 381.44, ALogP 0.83, HBA 7, HBD 1, PSA 91.53, QED 0.73
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)Nc2c(N(C)[C@@H]3CO[C@@H]4OCC[C@@H]43)c(=O)c2=O)cc1
InChIKey: SVYFHKDGNIHBPM-OFGVZPETSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 substrate by continuous fluorometric assay
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 627.76, ALogP 2.22, HBA 10, HBD 2, PSA 134.71, QED 0.26
Compound (SMILES): COc1ccc(COC(=O)N(c2ccccc2)C2CN3CCC2CC3)cc1OC
InChIKey: LXHDJDGOVRXFAY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 AChR expressed in CHO cell membranes after 1 to 2 hrs by liquid scintillation spectrometry method
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 396.49, ALogP 3.94, HBA 5, HBD 0, PSA 51.24, QED 0.74
Compound (SMILES): O=c1[nH]c2cc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)ccc2c(=O)n1O
InChIKey: TZJWGNSHGSLFFC-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 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 409.42, ALogP 2.39, HBA 6, HBD 3, PSA 121.26, QED 0.45
Compound (SMILES): O=C(CF)CNC(=O)[C@H](Cc1cccc(F)c1)NC(=O)OCc1ccccc1
InChIKey: MSTHTKTWGVWYNM-SFHVURJKSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) expressed in HEK293T cells coexpressing HTRA4 and Actin-LC3B-dNGLuc after 24 hrs by luciferase release assay
Measurement: IC50 = 5680 nM (pChEMBL 5.25)
Descriptors: MW 390.39, ALogP 2.32, HBA 4, HBD 2, PSA 84.5, QED 0.69
Compound (SMILES): CN1CC(CCO)CC1=O
InChIKey: OLESZQPWZPHBOZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of GST-tagged BRD4 BD1 (49 to 170 residues) (unknown origin) using streptavidin-D2 biotinylated tetra-acetylated histone H4 peptide as substrate after 1.5 hrs by FRET assay
Measurement: IC50 = 4810000 nM (pChEMBL 2.319999933242798)
Descriptors: MW 143.19, ALogP -0.15, HBA 2, HBD 1, PSA 40.54, QED 0.58
Compound (SMILES): COc1ccc(-c2ccc3ncc(-c4nnco4)c(NCCCN4CCOCC4)c3c2)cc1OC
InChIKey: RSZMDVXYBFLGQU-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Poison activity at recombinant human TOP1 expressed in baculovirus infected Sf9 insect cells assessed as decrease in relaxed supercoiled pBS(SK+) DNA mobility measured after 30 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.55, ALogP 4.1, HBA 9, HBD 1, PSA 94.77, QED 0.36
Compound (SMILES): O=C1CCC(N2C(=O)c3ccc(OC4CCC(CN5CCN(Cc6ccc7c(c6)nc(NC(=O)c6cccc(C(F)(F)F)c6)n7[C@H]6CC[C@@H](CO)CC6)CC5)CC4)cc3C2=O)C(=O)N1
InChIKey: GJIIIDVZDSQGAB-XZRXIYCMSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal GST-tagged human IRAK4 (2 to end residues) expressed in baculovirus infected Sf9 cells using Ser/Thr 7 peptide as substrate in presence of ATP after 1 hr by Z'-LYTE assay
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 883.97, ALogP 6.19, HBA 11, HBD 3, PSA 166.41, QED 0.15
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)NN(Cc2ccccc2F)c2ccc(Cl)cc2)CC1
InChIKey: CZLNGXCUCYKLOR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H] Spiperone from human D2L receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 526.06, ALogP 4.92, HBA 5, HBD 2, PSA 60.08, QED 0.29
Compound (SMILES): Cc1cccc(-c2cn(Cc3ccc(-c4cccnc4)cc3)nn2)c1
InChIKey: JRGLHUFNZUQJNB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) after 1 hr by ADP-Glo reagent based luminescent assay
Measurement: IC50 = 1.33 nM (pChEMBL 8.880000114440918)
Descriptors: MW 326.4, ALogP 4.36, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)Nc3ccc(OC)cc3)cc21
InChIKey: TWCNPZNYFSBXLL-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 477.56, ALogP 5.6, HBA 5, HBD 2, PSA 76.38, QED 0.32
Compound (SMILES): Nc1snnc1-c1ccc(C(F)(F)F)cc1
InChIKey: URPRRYYGDXSCNR-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of N-terminal GST-tagged MNK1 (unknown origin) (37 to 341 residues) expressed in Escherichia coli BL21 (DE3) cells using 5-FAM-TATKSGSTTKNRFVV-NH2 peptide as substrate preincubated with enzyme for 10 mins followed by substrate addition after 60 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 245.23, ALogP 2.81, HBA 4, HBD 1, PSA 51.8, QED 0.84
Compound (SMILES): O=c1c(Cl)c(-c2ccc([N+](=O)[O-])cc2)[nH]c2c(-c3ccc(Cl)cc3)c(Cc3ccccc3)nn12
InChIKey: HASWKUHILSEJKD-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 20 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 491.33, ALogP 6.16, HBA 5, HBD 1, PSA 93.3, QED 0.24
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(CCN5CCNCC5)CC4)cc3n2)cc1Cl
InChIKey: USYHLVARDXACFD-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 = 7.85 nM (pChEMBL 8.109999656677246)
Descriptors: MW 485.03, ALogP 2.7, HBA 8, HBD 1, PSA 57.51, QED 0.55
Compound (SMILES): NCCCCNc1nc(Nc2ccccc2CN2CCOCC2)c2ncn(C3CCCC3)c2n1
InChIKey: KHLSVNSWBIQZIE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of recombinant human 3C cleavage site/N-terminal GST-His6 fused PDGFR alpha C-terminal fragment (Q551 to L1089 residues) harboring V561D mutant expressed in baculovirus infected Sf9 insect cells using AGLT peptide as substrate in presence of [gamma-33P]-ATP
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 464.62, ALogP 3.67, HBA 9, HBD 3, PSA 106.15, QED 0.39
Compound (SMILES): CCNc1c[nH]c(CC(=O)NCc2ccc3c(-c4cccc(C(N)=S)c4)cn(C4CCN(S(C)(=O)=O)CC4)c3c2)c1
InChIKey: VQUBSQLLHXGFHW-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 592.79, ALogP 4.16, HBA 6, HBD 4, PSA 125.25, QED 0.21
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cc2ccccc2o1
InChIKey: RNUVMAJSKKQEHU-KFRGQIEXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-Naloxone from mouse mu opioid receptor expressed in CHO cells incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 486.57, ALogP 3.5, HBA 6, HBD 3, PSA 95.17, QED 0.52
Compound (SMILES): O=C(Nc1ccc(F)cc1)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: HOCSTDLKZOQDMQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cell membranes
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 576.46, ALogP 6.72, HBA 6, HBD 2, PSA 87.97, QED 0.24
Compound (SMILES): O=C(O)[C@H]1CNC[C@@H](CN/N=C/c2ccc(-c3cccc(Cl)c3)o2)C1
InChIKey: GWIGNRWORCBGSV-UELYTORLSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of NO711 binding to mouse GAT1 expressed in HEK293 cell membranes assessed as residual binding preincubated for 4 hrs followed by NO711 addition and measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: Ki = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 361.83, ALogP 2.83, HBA 5, HBD 3, PSA 86.86, QED 0.54
Compound (SMILES): Cc1ccc(OCCCC(=O)Nc2ncc(C)s2)cc1
InChIKey: AIAZHHRCIAZXGH-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harboring LTR driven CBR reporter co-expressing CMV driven CBG reporter assessed as LTR-driven gene expression incubated for 48 hr using Chroma-Glo substrate by luciferase dual reporter cellular assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 290.39, ALogP 3.56, HBA 4, HBD 1, PSA 51.22, QED 0.83
Compound (SMILES): Cc1ccc2nc(CSc3nnc(NC(=O)Nc4ccc(C)c(F)c4)s3)cc(=O)n2c1
InChIKey: AJCCCWSQSFMPCB-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 456.53, ALogP 4.24, HBA 8, HBD 2, PSA 101.28, QED 0.34
Compound (SMILES): O=C(O)c1ccc(-c2cn(-c3ccc(Cl)cc3)nn2)cc1NC(=O)c1sc2ccccc2c1Cl
InChIKey: XRJKKULNOJCRKE-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 509.37, ALogP 6.41, HBA 6, HBD 2, PSA 97.11, QED 0.29
Compound (SMILES): Cc1c(C(=O)N2CCCC2C(=O)OCc2ccccc2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: LQERBZMFWWQHPR-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 447.5, ALogP 2.1, HBA 7, HBD 1, PSA 110.18, QED 0.6
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)Cc2ccc(C(F)(F)F)cc2)ccc1Oc1cccc(Cl)c1
InChIKey: AOFSIBUGPXBXNM-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor tranfected in HEK293 cells assessed as inhibition of Bz-ATP-induced calcium influx incubated for 30 mins and measured every 2 secs for 120 secs by Fluo8-AM staining based FLIPR assay
Measurement: IC50 = 1718 nM (pChEMBL 5.760000228881836)
Descriptors: MW 484.88, ALogP 4.98, HBA 4, HBD 2, PSA 98.49, QED 0.52
Compound (SMILES): CC(C)[C@@H]1CC(=O)[C@@]2(C)/C=C3\C(CC[C@@]3(C)O)[C@]3(C)O[C@@H]3CC12
InChIKey: VSKUPZOQXCZDAV-RDXCJNTISA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to recombinant human HSP90 alpha by Surface plasmon resonance analysis
Measurement: Kd = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 318.46, ALogP 3.5, HBA 3, HBD 1, PSA 49.83, QED 0.59
Compound (SMILES): CC1(C)C(N)=Nc2cc(OCCCN3Cc4ccc(OCCc5cn(CCC(=O)N6CCC(CCN7CCCC7)CC6)nn5)cc4C3)c(OCC3CC3)cc21
InChIKey: KCUIREVJZISDCV-UHFFFAOYSA-N
Target: Spindlin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y657
Assay: Displacement of trimethylated biotinylated histone H3 peptide from recombinant human His-tagged SPIN1 (26 to 262 residues) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins followed by peptide addition and measured after 1 hr by Alphascreen method
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 753, ALogP 5.87, HBA 11, HBD 1, PSA 123.57, QED 0.16
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)N1CCc2sccc2C1c1ccccc1F
InChIKey: QVFSEQJBHNZOMN-UHFFFAOYSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P22888
Assay: Antagonist activity at human luteinizing hormone receptor assessed as reduction in agonist-induced cAMP production preincubated for 20 mins followed by agonist solution addition after 60 mins by cell based TR-FRET assay
Measurement: IC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 421.32, ALogP 6.37, HBA 2, HBD 1, PSA 32.34, QED 0.51
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: VNDOMFNPSJBMRV-MKFDRYHQSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8 from human CCK1R expressed in human 1321N1 cell membranes after 2 hrs by SPA assay
Measurement: IC50 = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 1837.12
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(-c3ccccc3)c2C)ncc1CNCCO
InChIKey: JIWMSDANMZCAFN-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of recombinant human PD1 (25 to 167 residues)/human PDL1 (19 to 238 residues) interaction after 40 mins by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 375.47, ALogP 3.7, HBA 4, HBD 3, PSA 74.25, QED 0.55
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)C2CCCCC2)cc1
InChIKey: BNZYGEQZZVLUIA-QHCPKHFHSA-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 520.1, ALogP 4.66, HBA 4, HBD 3, PSA 104.37, QED 0.47
Compound (SMILES): CC(C)(C)c1cc(-c2noc([C@@H]3CCCN3C(=N)N)n2)ccc1OCc1ccc(C(F)(F)F)cc1.Cl
InChIKey: AGZNVEMVNPCKSX-FYZYNONXSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human SphK1 expressed in Saccharomyces cerevisiae KYA1 assessed as yeast growth measured after 24 hrs
Measurement: EC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 487.53, ALogP 5.66, HBA 5, HBD 2, PSA 101.26, QED 0.36
Compound (SMILES): NC(=S)c1cccc(-c2c[nH]c3cc(C(N)=S)ccc23)c1
InChIKey: DXDYUIKTHGRPIV-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 4.699999809265137)
Descriptors: MW 311.44, ALogP 3.1, HBA 2, HBD 3, PSA 67.83, QED 0.65
Compound (SMILES): O=C(Nc1ccc(Nc2ccc([N+](=O)[O-])c3ncnc(O)c23)cc1)c1ccccc1
InChIKey: JUMHCPYUPLFIFJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate measured after 1 hr in presence of ATP by spectrophotometric analysis
Measurement: IC50 = 734.9 nM (pChEMBL 6.130000114440918)
Descriptors: MW 401.38, ALogP 4.24, HBA 7, HBD 3, PSA 130.28, QED 0.34
Compound (SMILES): CS(=O)(=O)CCNC(=O)c1cccc(Oc2cc(CN)cc(C(F)(F)F)n2)c1.Cl
InChIKey: BGRRGGHPRUTUQF-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 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 417.41, ALogP 2.13, HBA 6, HBD 2, PSA 111.38, QED 0.71
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: URBQPYJSCUJCIT-FLRIJTGUSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.032 nM (pChEMBL 10.489999771118164)
Descriptors: MW 3662.16
Compound (SMILES): Cc1ccc(NC(=O)C[C@H](CCC(=O)[O-])c2noc(-c3cc(C(F)(F)C(C)C)on3)c2C2CC2)c(Cl)c1.[Na+]
InChIKey: YLCHKTDVTMEQBL-NTISSMGPSA-M
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human GAL4-fused RORgamma LBD transcriptional activity expressed in CHOK1 cells after 2 days by luciferase reporter gene assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 535.98, ALogP 6.89, HBA 6, HBD 2, PSA 118.46, QED 0.27
Compound (SMILES): O=C(NCc1cccc(OCCN2CCOCC2)c1)c1ccc(-c2ccncc2)cc1
InChIKey: XABFSDLSVRTKCV-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human GST-tagged catalytic ROCK1 expressed in baculovirus system using STK S2 peptide substrate and and 33P-ATP after 60 mins by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 417.51, ALogP 3.39, HBA 5, HBD 1, PSA 63.69, QED 0.61
Compound (SMILES): Cc1cccc([C@@]2(F)C[C@@H]2CN)c1.Cl
InChIKey: YSRRSVQJMKMPOO-DHXVBOOMSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human unedited 5HT2C receptor isoform INI expressed in Flp-In-293 cells assessed as increase in calcium influx measured for 300 secs by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 179.24, ALogP 2.14, HBA 1, HBD 1, PSA 26.02, QED 0.74
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ccc(C(=O)NC3CCCC3)n2)n1
InChIKey: DOOQJXMELZCDKG-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 287.32, ALogP 0.94, HBA 5, HBD 2, PSA 92.67, QED 0.88
Compound (SMILES): COc1ccc(-c2nc(NC(=O)C3CCN(Cc4c(F)cccc4Cl)CC3)sc2-c2ccc(OC)cc2)cc1
InChIKey: HVNNYUJRWYOLPC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman assay
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 566.1, ALogP 7.14, HBA 6, HBD 1, PSA 63.69, QED 0.25
Compound (SMILES): CC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC2(C(=O)C(N)=O)CCCCC2)N(C(=O)[C@@H](CNS(C)(=O)=O)NC(=O)c2ccc3ccccc3c2)C1
InChIKey: DMDYJXVNIYZHFW-GVAUOCQISA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of full length His-tagged human HTRA1 using Mca-H20PT as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by spectrofluorometry
Measurement: IC50 = 606 nM (pChEMBL 6.21999979019165)
Descriptors: MW 710.81, ALogP 0.02, HBA 11, HBD 5, PSA 235.78, QED 0.16
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(C(=O)N(C)C)c1-c1ccccc1
InChIKey: QAQNQMULXMCHFA-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of polyHis tagged full length recombinant PI3Kbeta (unknown origin) expressed in Sf9 cells co-expressing p85 incubated for 20 mins by alpha screen assay
Measurement: IC50 = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 455.5, ALogP 4.16, HBA 7, HBD 2, PSA 120.82, QED 0.46
Compound (SMILES): FC(F)(F)Oc1ccc(-c2ccnc(Nc3ccc4[nH]ncc4c3)n2)cc1
InChIKey: QTYGEBIJNWMVCW-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-LY from SMO (unknown origin) expressed in HEK293F cells measured after 15 mins by flow cytometric analysis
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 371.32, ALogP 4.66, HBA 5, HBD 2, PSA 75.72, QED 0.55
Compound (SMILES): O=C(Nc1nc2nccc(-c3ccccc3)n2n1)c1ccc([N+](=O)[O-])cc1
InChIKey: SKOWKBLVRAAEFX-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 360.33, ALogP 2.95, HBA 7, HBD 1, PSA 115.32, QED 0.44
Compound (SMILES): CC[C@@H](NC(=O)C1CC1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](CC)NC(=O)C5CC5)s4)cc3)cc2)s1
InChIKey: OKHCHBUXQYZLLL-WZJLIZBTSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7 replicon cells assessed as reduction in subgenomic viral RNA replication treated for 2 days followed by compound washout and subsequent compound dosing measured after 1 day by SEAP reporter gene assay
Measurement: EC50 = 433.4 nM (pChEMBL 6.360000133514404)
Descriptors: MW 765.02, ALogP 7.54, HBA 8, HBD 2, PSA 124.6, QED 0.15
Compound (SMILES): Cc1c(C(=O)N2CCC(C(=O)N3CCCC3)(C(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: ODDXXAUPTJWIPY-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 = 1 nM (pChEMBL 9)
Descriptors: MW 491.47, ALogP 1.92, HBA 7, HBD 1, PSA 108.6, QED 0.6
Compound (SMILES): O=C(Nc1ccn(Cc2ccc(O)cc2C(F)(F)F)n1)c1c(F)cccc1F
InChIKey: CPYTVBALBFSXSH-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of human STIM1/Orai1 expressed in HEK293 cells assessed as reduction in Orai1 current by electrophysiological method
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 397.3, ALogP 4.19, HBA 4, HBD 2, PSA 67.15, QED 0.65
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)nc2c1CSC2
InChIKey: BYYGICWPOURUAQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase using (DIG)-dUTP and biotin-labeled dNTPs as substrate after 1 hr by ELISA
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 549.72, ALogP 4.98, HBA 9, HBD 1, PSA 108.21, QED 0.44
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](CC1CCCCC1)NC(=O)c1ccc2ccccc2c1)B(O)O
InChIKey: HPDVDLLDHTTZQT-YTRKHUOHSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of full length His-tagged human HTRA1 using Mca-H20PT as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by spectrofluorometry
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 561.53
Compound (SMILES): CC(C)c1nc(CNCCC(=O)Nc2sc3c(c2-c2nc4cnccc4s2)CCNC3)no1
InChIKey: PHONXKUIYCQWBT-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 483.62, ALogP 3.69, HBA 10, HBD 3, PSA 117.86, QED 0.32
Compound (SMILES): Cl.O=c1[nH]c([C@@H]2CCCCN2)nc2cc(-c3c[nH]nc3C(F)(F)F)sc12
InChIKey: IOWUDQQXLNKTFE-QRPNPIFTSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of N-terminal GST-fused full-length human CDC7 (1 to 574 end residues)/DBF4 (1 to 674 residues) expressed in baculovirus expression system using MCM2 as substrate preincubated with enzyme for 10 mins prior to 1 uM ATP addition by HTRF transcreener ADP assay
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 369.37, ALogP 3.21, HBA 5, HBD 3, PSA 86.46, QED 0.65
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(OCC(=O)OC)cc21
InChIKey: BGBKRPCBNPOLIN-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 416.48, ALogP 3.89, HBA 6, HBD 1, PSA 73.58, QED 0.46
Compound (SMILES): O=C(CCc1csc(CCc2ccccc2)n1)NO
InChIKey: SKTWSVLBPARFCK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using fluorogenic HDAC substrate 3 pre-incubated for 30 mins followed by HDAC developer addition and measured after 15 mins by fluorogenic assay
Measurement: IC50 = 30.89 nM (pChEMBL 7.510000228881836)
Descriptors: MW 276.36, ALogP 2.37, HBA 4, HBD 2, PSA 62.22, QED 0.63
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)O)cc21
InChIKey: JDMLRXFKJTVUHN-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 372.42, ALogP 4.04, HBA 4, HBD 2, PSA 75.35, QED 0.55
Compound (SMILES): Cc1cccnc1C(O)(c1ccccc1)c1nc2ccc(S(N)(=O)=O)cc2n1C
InChIKey: BAAKOAYYGATHLF-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 408.48, ALogP 2.21, HBA 6, HBD 2, PSA 111.1, QED 0.54
Compound (SMILES): C=CC(=O)N1CC(NC(=O)Cn2cc(C(=O)N3CCc4c(Cl)cccc4C3)c3cc(Br)ccc32)C1
InChIKey: DBKOPRBLFNGVKX-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Coupled Nucleotide Exchange Assay (20 hours): Purified GDP-bound KRAS protein (aa 1-169), containing both G12C and C118A amino acid substitutions and an N-terminal His-tag, was pre-incubated in assay buffer (25 mM HEPES pH 7.4, 10 mM MgCl2, and 0.01% Triton X-100) with a compound dose-response titration for 20 hours. Following compound pre-incubation, purified SOS protein (aa 564-1049) and GTP (Roche 10106399001) were added to the assay wells and incubated for an additional 30 min (for 5 min compound pre-incubation) or 1 hour (for 2 hour compound pre-incubation). To determine the extent of inhibition of SOS-mediated nucleotide exchange, purified GST-tagged cRAF (aa 1-149), nickel chelate AlphaLISA acceptor beads (PerkinElmer AL108R), and AlphaScreen glutathione donor beads (PerkinElmer 6765302) were added to the assay wells and incubated for 10 minutes. The assay plates were then read on a PerkinElmer EnVision Multilabel Reader, using AlphaScreen® technology, and data were analyzed using a 4-parameter logistic model to calculate IC50 values.
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 555.86, ALogP 3.77, HBA 4, HBD 1, PSA 74.65, QED 0.49
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(C)=O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: PJNWJBJRYREUDI-AOMZHAQXSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 3365.98
Compound (SMILES): COc1ccc(-c2c(=O)n(CCCCN3CCCC(c4c[nH]c5ccc(OC)cc45)C3)c(=O)n3ccccc23)cc1
InChIKey: SGASECCAALLGOF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from recombinant human D2 receptor expressed in HEK293 cells measured after 1 hr by microbeta scintillation counting analysis
Measurement: Ki = 11160 nM (pChEMBL 4.949999809265137)
Descriptors: MW 552.68, ALogP 5.29, HBA 7, HBD 1, PSA 80.97, QED 0.25
Compound (SMILES): C[C@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)F)cc(N2CCOCC2)n1
InChIKey: PMEMVNFBSFLKFX-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Displacement of Alexafluor labelled kinase tracer314 from recombinant human C-terminal GST-tagged mTOR (1360 to 2549 amino acids) expressed in insect cells incubated for 1 hr by FRET-based LanthaScreen Eu kinase binding assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 406.44, ALogP 2.12, HBA 8, HBD 1, PSA 89.63, QED 0.83
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCCC[C@@H]5N)c4)cnn3c2)cn1
InChIKey: LYADGAGFYYXXIO-ZWKOTPCHSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q8CIP4
Assay: Inhibition of MARK4 in mouse cortical neurons assessed as inhibition of okadaic acid-induced tau phosphorylation at S262 residue preincubated for 15 mins followed okadaic acid challenge for 1.5 hrs by immunostaining method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 421.53, ALogP 2.86, HBA 8, HBD 2, PSA 103.13, QED 0.53
Compound (SMILES): O=C(Nc1cc(-c2[nH]c(-c3ccccc3)nc2-c2ccc(F)cc2)ccn1)C1CC1
InChIKey: ZKZOCMGCHIECNL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Competitive inhibition of human recombinant full length GSK3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated with enzyme for 10 mins followed by substrate and 25 uM ATP addition measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 398.44, ALogP 5.29, HBA 3, HBD 2, PSA 70.67, QED 0.48
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc4c(c3)CN(Cc3cncnc3)C4)cc(C(F)(F)F)c2)cn1
InChIKey: ADUQXKBQQPDAGS-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of GST-tagged recombinant human DDR2 expressed in baculovirus using fluorescein-poly GAT as substrate after 1 hr by FRET-based LanthaScreen Eu kinase binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 478.48, ALogP 4.76, HBA 6, HBD 1, PSA 75.94, QED 0.45
Compound (SMILES): N#Cc1ccc(Cn2ccc3c(N4CCC(N5CCCCC5)CC4)nc(Cl)nc32)cc1
InChIKey: GLSQNHUHXJWSLO-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in Sf9 cell membranes by radioligand displacement assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 434.98, ALogP 4.46, HBA 6, HBD 0, PSA 60.98, QED 0.57
Compound (SMILES): C=CCOC(=O)c1cc(-c2ccc(/C=C3/NC(=S)NC3=O)o2)ccc1Cl
InChIKey: SMIWRILWBDJESB-NTEUORMPSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta H350L mutant (2 to end residues) at 10 uM using phospho GS2 peptide as substrate after 40 mins by [gamma-33ATP] radiometric assay
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 388.83, ALogP 3.29, HBA 5, HBD 2, PSA 80.57, QED 0.35