lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)Cn1c(C)cc(=O)n2cc(-c3ccc([N+](=O)[O-])cc3)nc12
InChIKey: JBONYNPFDAFZSP-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of ATX in mouse plasma after 2 hrs by LC-MS/MS analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 356.34, ALogP 1.94, HBA 8, HBD 0, PSA 108.74, QED 0.39
Compound (SMILES): CNS(=O)(=O)c1ccc2nnc(C(=O)N3C[C@H]4C[C@@H](c5ccccc5C(F)(F)F)C[C@H]4C3)n2c1
InChIKey: BSBUGILZSXDMLS-QKDCVEJESA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Competitive displacement of 3[H]retinol from biotinylated RBP4 (unknown origin) by surface plasmon resonance analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 493.51, ALogP 2.92, HBA 6, HBD 1, PSA 96.67, QED 0.6
Compound (SMILES): N#Cc1cccc(OC(=O)N2CCC(NC(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: XBZUVXMWBWKBJY-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human His6-tagged MGL expressed in Escherichia coli BL21(DE3) cells using AHMMCE as substrate preincubated for 15 mins followed by substrate addition measured at 15 mins interval for 3 hrs by fluorescence assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 411.51, ALogP 4.9, HBA 4, HBD 1, PSA 65.36, QED 0.65
Compound (SMILES): Cc1cc(NC(=O)Cc2ccc(-c3ccc(Cl)c(Cl)c3)cc2)n(C2CCCCC2)n1
InChIKey: QSAGPGILKUZXIU-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of human GIRK1/2 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 4471 nM (pChEMBL 5.349999904632568)
Descriptors: MW 442.39, ALogP 6.85, HBA 3, HBD 1, PSA 46.92, QED 0.47
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(C(=O)N[C@@H]2CN[C@H](CC(=O)NCC(O)CO)C[C@H]2c2ccc(Cl)c(Cl)c2)oc1Cl
InChIKey: IOWSTFAYUKKZSF-JKILBWCZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1 expressed in Escherichia coli using STK Substrate 2-biotin as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 3.13 nM (pChEMBL 8.5)
Descriptors: MW 619.33, ALogP 3.4, HBA 8, HBD 5, PSA 141.65, QED 0.25
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)Cc2ccc(-c3ccccc3)cc2)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
InChIKey: GFJVTZOFNZWYGU-ZOUFYWCCSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 1875.26
Compound (SMILES): O/N=C1/c2ccccc2-c2nc3ncccc3nc21
InChIKey: XURAVYGNAAUXQP-PDGQHHTCSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Binding affinity to human full-length JNK1 (M1 to Q384 residues) expressed in HEK293 cells measured after 1 hr by Kinomescan method
Measurement: Kd = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 248.25, ALogP 2.23, HBA 5, HBD 1, PSA 71.26, QED 0.38
Compound (SMILES): S=C(Nc1cccnc1)NC1CCN(c2cc(Cl)ccn2)CC1
InChIKey: YELMYAJUOQRSKR-UHFFFAOYSA-N
Target: Lysophosphatidylserine lipase ABHD12 (SINGLE PROTEIN), Mus musculus
UniProt: Q99LR1
Assay: Inhibition of JJH350 binding to ABHD12 in mouse brain membrane proteome incubated for 20 mins by CuAAC fluorescence dependent gel-based competitive ABPP assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 347.88, ALogP 3.09, HBA 4, HBD 2, PSA 53.08, QED 0.83
Compound (SMILES): CC(C)(CC(=O)N1CCC(O)(c2ccc(C#N)cc2)C(C)(C)C1)NC(=O)c1ccccc1
InChIKey: CHHQHQMWMGHNAU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-MIP-1alpha from CCR1 in human THP-1 cells after 12 h by scintillation proximity assay
Measurement: IC50 = 45.3 nM (pChEMBL 7.340000152587891)
Descriptors: MW 433.55, ALogP 3.6, HBA 4, HBD 2, PSA 93.43, QED 0.75
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(NC(=O)CCN)cc3n2)cc1Cl
InChIKey: SICUUSLPZLLBHH-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 = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 374.83, ALogP 2.96, HBA 6, HBD 2, PSA 90.88, QED 0.69
Compound (SMILES): CC(C(=O)Nc1ccc(Oc2cccc(Cl)c2)c(S(N)(=O)=O)c1)c1ccccc1Cl
InChIKey: VEWWKDDLVHOWCW-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 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 465.36, ALogP 5.18, HBA 4, HBD 2, PSA 98.49, QED 0.52
Compound (SMILES): Cc1nnc(Nc2cc(-c3c(C)oc(C)c3C(=O)O)ccc2N(CC(C)C)C2CCCCC2)s1
InChIKey: SFXUIBHCFDDSJH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as reduction in kynurenine production incubated for 24 hrs relative to control
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 482.65, ALogP 6.96, HBA 7, HBD 2, PSA 91.49, QED 0.36
Compound (SMILES): Cc1ccnn1-c1cccc([C@H](CC(=O)[O-])C[N+]2(C)CC[C@@H](CCc3ccc4c(n3)NCCC4)C2)c1
InChIKey: FNDMWTXEBTVCPM-YNGTVUGESA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta1 (unknown origin) expressed in human A549 cells assessed as reduction in cell adhesion to GST-LAP1 (242 to 252 amino acids) incubated for 30 mins by fluorescent probe BCECF-AM based fluorescence assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 487.65, ALogP 3.26, HBA 6, HBD 1, PSA 82.87, QED 0.47
Compound (SMILES): C[C@H]([C@H](O)C1CCCCC1)[C@H]1c2ccccc2-c2cncn21
InChIKey: LXUFCLWCRAGUAS-AGRHKRQWSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human A172 cells after 24 hrs in presence of IFNgamma by NFK green reagent based assay
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 296.41, ALogP 4.03, HBA 3, HBD 1, PSA 38.05, QED 0.93
Compound (SMILES): NC(=S)c1cccc(-c2cn(CC(CF)CF)c3cc(CF)ccc23)c1
InChIKey: MTGQHSQQEFOOET-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 376.45, ALogP 4.97, HBA 2, HBD 1, PSA 30.95, QED 0.59
Compound (SMILES): C[C@@H](NC(=O)/C=C/c1cccc(Cl)c1)C(=O)N(C)C1CCS(=O)(=O)CC1
InChIKey: BOILVJHYARHZEM-KTRBRXNASA-N
Target: Krueppel-like factor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13887
Assay: Inhibition of KLF5 promoter activity in human DLD1 cells by luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.91, ALogP 1.89, HBA 4, HBD 1, PSA 83.55, QED 0.77
Compound (SMILES): COC1(c2ncccc2-c2cnn(C)c2)C=C(C#N)C(=O)C(C)(C)C1
InChIKey: UVIJCHDXLGLQQL-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of KEAP1 interaction with Nrf2 in human HEK293 cells transfected with ARE-LUC assessed as activation of Nrf2 signaling pathway measured after 18 hrs by steady-Glo luciferase assay
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 336.4, ALogP 2.77, HBA 6, HBD 0, PSA 80.8, QED 0.86
Compound (SMILES): COc1ncccc1C(=O)Nc1cc(C#N)ccc1N1CCC(C(OC)c2ccc(F)cc2)CC1
InChIKey: XKPGFGZRQXWZBZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 474.54, ALogP 4.96, HBA 6, HBD 1, PSA 87.48, QED 0.52
Compound (SMILES): Cc1cc(-c2ccc(N)cc2)c(O)c2c1C[C@@H](C)OC2=O
InChIKey: SHOJAFMJAPCMEI-SNVBAGLBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate incubated for 10 mins by UPLC-ESI-MS/MS analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 283.33, ALogP 3.05, HBA 4, HBD 2, PSA 72.55, QED 0.62
Compound (SMILES): CN(CCOc1ccccc1)c1nc(-c2ccccn2)nc2ccccc12
InChIKey: JFLVQQWOPBLWSZ-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Activation of wild type recombinant human lysosomal beta-glucocerebrosidase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: AC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 356.43, ALogP 4.21, HBA 5, HBD 0, PSA 51.14, QED 0.52
Compound (SMILES): Nc1ncnn2c(-c3cccc(CN4CCOCC4)c3)cc(-c3ccnn3C3CCCCC3)c12
InChIKey: FJICQDCRRPUMTC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate incubated for 3 hrs by ADP-Glo assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 457.58, ALogP 4.18, HBA 8, HBD 1, PSA 86.5, QED 0.48
Compound (SMILES): COC(=O)c1[nH]ccc1NC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: MZLQHYLADMSPOH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1R expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 302.37, ALogP 2.96, HBA 3, HBD 2, PSA 71.19, QED 0.84
Compound (SMILES): NCc1cc(Oc2cccc(Oc3ccccc3)c2)nc(C(F)(F)F)c1.O=C(O)C(F)(F)F
InChIKey: FBJAKMYOWVYNMC-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 360.34, ALogP 5.14, HBA 4, HBD 1, PSA 57.37, QED 0.68
Compound (SMILES): O=C1Cc2cc(C(=O)NC(C(=O)NO)c3ccc(-c4cc(F)c(F)c(F)c4)cc3)ccc2N1
InChIKey: JCNZBSYWEFVNJC-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of soluble human APN ectodomain stably expressed in HEK293 GnTI(-) cells using H-Leu-NHMec as substrate preincubated for 10 mins followed by substrate addition and measured for 1 hr by spectrofluorimetric method
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 455.39, ALogP 3.24, HBA 4, HBD 4, PSA 107.53, QED 0.27
Compound (SMILES): Cc1c(C(=O)N2CCN(c3ncc(-c4ccc(C(F)(F)F)cc4)o3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: QEDCZUNGMOISOR-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 538.49, ALogP 3.15, HBA 9, HBD 1, PSA 117.56, QED 0.37
Compound (SMILES): CS(=O)(=O)OC[C@@H]1C[C@@H](Nc2ncnc3[nH]c(-c4ccc(Cl)cc4)nc23)C[C@@H]1O
InChIKey: ADOJQOPDODCZTL-YUTCNCBUSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of recombinant human NAE using GST-tagged Ubc12 and Flag-tagged Nedd8 incubated for 105 mins by HTRF assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 437.91, ALogP 2.2, HBA 8, HBD 3, PSA 130.09, QED 0.5
Compound (SMILES): COc1cccc(-n2cc(-c3ccccc3Sc3ccc(C(=O)O)cc3)nn2)c1OC
InChIKey: HDUWHQVPAWNPSL-UHFFFAOYSA-N
Target: Virion infectivity factor (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate NY5)(HIV-1)
UniProt: P12504
Assay: Antagonist activity against HIV-1 Vif in human H9 cells expressing A3G assessed as inhibition of viral infection measured after 16 hrs by cell-based assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 433.49, ALogP 4.8, HBA 7, HBD 1, PSA 86.47, QED 0.45
Compound (SMILES): COc1ccc(OC)c(CCn2c(=O)c3cc(-c4ccccc4S(N)(=O)=O)ccc3n(C)c2=O)c1
InChIKey: SLDGUSKESKVMEL-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in recombinant HEK293 Tet-on cells assessed as inhibition of alpha-beta-methylene-ATP induced calcium release by fluo-4 dye based assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 495.56, ALogP 2.27, HBA 8, HBD 1, PSA 122.62, QED 0.42
Compound (SMILES): Nc1ccc2c(c1)sc(=O)n2CC(=O)c1c[nH]c2ccccc12
InChIKey: FBLFTARQSAGFSM-UHFFFAOYSA-N
Target: Chromodomain Y-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y232
Assay: Binding affinity to recombinant human N-terminal GST-tagged CDYL (1 to 60 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 323.38, ALogP 3.01, HBA 5, HBD 2, PSA 80.88, QED 0.45
Compound (SMILES): NCc1ccc(-n2cc(-c3ccc(F)cc3)cn2)cc1
InChIKey: URNAFWJIWHUMTR-UHFFFAOYSA-N
Target: Acid-sensing ion channel 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q6NXK8
Assay: Inhibition of pH 6.6-stimulated mouse ASIC1a homomer expressed in CHOK1 cells assessed as reduction in channel activation by VSD fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 267.31, ALogP 3.14, HBA 3, HBD 1, PSA 43.84, QED 0.79
Compound (SMILES): CC1(c2ccc(S(N)(=O)=O)cc2)NC(=O)N(CC(=O)c2ccc(F)c(F)c2)C1=O
InChIKey: ASZFNTNAVYAHCF-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis DprE1 expressed in Escherichia coli BL21(DE3) cells
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 423.4, ALogP 1.26, HBA 5, HBD 2, PSA 126.64, QED 0.55
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC)C(=O)N[C@@H](CC(C)C)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JPWOJQZHWKUUQH-CNGTZZTQSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]UR-MK300 from human NSTR1 in HT-29 cells incubated for 2 hrs by liquid scintillation counter
Measurement: Ki = 0.223 nM (pChEMBL 9.649999618530273)
Descriptors: MW 831.03, ALogP -0.84, HBA 10, HBD 13, PSA 330.07, QED 0.03
Compound (SMILES): COCCN(C)c1ccc2nc(C3CC3)nc(N3CCC(c4ccccc4OC)CC3)c2c1
InChIKey: DROZWECPKCAFDI-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Allosteric modulation of human GFP-fused PK-tagged Gq-coupled NTR1 expressed in CHOK1 cells assessed as induction of NT (8 to 13) peptide-mediated beta-arrestin recruitment measured after 90 mins by pathhunter assay
Measurement: EC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 446.6, ALogP 4.98, HBA 6, HBD 0, PSA 50.72, QED 0.49
Compound (SMILES): CCn1c2ccccc2c2cc(-c3nc4cc(C(=O)NC)ccc4n3CC3CC3)ccc21
InChIKey: CEILGBOGIPKMAN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4R assessed as inhibition of agonist-induced cAMP production by fluorescent cAMP tracer cAMP-d2 based FRET assay
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 422.53, ALogP 5.6, HBA 4, HBD 1, PSA 51.85, QED 0.4
Compound (SMILES): Cc1[nH]c(=O)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2c1cnn2C(C)C
InChIKey: FBOBCKONBJILGL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 histone methyltransferase activity of EZH2/EED/SUZ12 protein complex (unknown origin) using histone H3 peptide as substrate (21 to 44 residues) in presence of [3H]-S-adenosylmethionine after 2 hrs by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 544.66, ALogP 2.82, HBA 8, HBD 3, PSA 132.01, QED 0.33
Compound (SMILES): COc1cc(CCNC[C@H](O)COc2ccc(O)c(O)c2)ccc1OCCCc1ccccc1
InChIKey: ZIKVQVRMNFIOLA-QFIPXVFZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at beta1-adrenergic receptor (unknown origin) expressed in HEK293T cells harboring GFP/Rluc2-tagged beta-arrestin2 assessed as increase in beta-arrestin2 recruitment incubated for 5 mins in presence of GRK5 and coelenterazine 400a by BRET assay
Measurement: EC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 467.56, ALogP 3.69, HBA 7, HBD 4, PSA 100.41, QED 0.21
Compound (SMILES): CCC(C)NCCC(=O)Nc1sc2c(c1-c1nc3cc4c(cc3s1)OCO4)CCNC2
InChIKey: WUVNMFAMTSLGCN-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 458.61, ALogP 4.12, HBA 8, HBD 3, PSA 84.51, QED 0.49
Compound (SMILES): CN1CCc2nc(NC3CC3)c(N3CCC([C@@H](F)c4ccc(F)cc4F)CC3)nc2C1.O=C(O)C(F)(F)F
InChIKey: ZJCBDHUMJJHXSF-ZMBIFBSDSA-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 = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 431.51, ALogP 4.24, HBA 5, HBD 1, PSA 44.29, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1
InChIKey: ANSQGLIVAPZOKH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant full length human carbonic anhydrase-1 assessed as reduction in CO2 hydration after 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 75.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 358.46, ALogP 2.43, HBA 3, HBD 1, PSA 80.47, QED 0.91
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ncc(C(=O)N3c4ccccc4C[C@H]3C)c2C)n1
InChIKey: KUYOPLQVLCKMMI-GFCCVEGCSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 349.39, ALogP 2.16, HBA 5, HBD 1, PSA 83.88, QED 0.77
Compound (SMILES): C/C(=C\CC12OCC3CC(C=C4C(=O)c5c(O)cccc5OC431)C2=O)CO
InChIKey: NOBZERYHWVJZAV-VZUCSPMQSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of 6x-His tagged human recombinant full length Hsp90alpha ATPase preincubated for 0.5 hrs followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 368.39, ALogP 1.95, HBA 6, HBD 2, PSA 93.06, QED 0.79
Compound (SMILES): C=CCN1CC#CCN(NC(=O)CN)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C(N)=O)CCCC1
InChIKey: NVOPBORRLAWRKY-BUYMHFGQSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of [125]-Tyr-Bpa-Ala-Hexarelin from CD36 in Sprague-Dawley rat heart membranes incubated for 60 mins
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 941.11, ALogP 1.17, HBA 9, HBD 10, PSA 281.77, QED 0.07
Compound (SMILES): COC(=O)CCNC(=O)[C@H]1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1ccc(Cl)cc1
InChIKey: RJJMKCCURXTXFK-FXAWDEMLSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 649 nM (pChEMBL 6.190000057220459)
Descriptors: MW 479.94, ALogP 1.76, HBA 6, HBD 2, PSA 135.87, QED 0.58
Compound (SMILES): COc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(Oc3ncnc4[nH]cc(-c5ccccc5)c34)c(F)c1)c(C)n2C
InChIKey: OGSLZEINGYXUKS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human recombinant AXL incubated for 1 to 1.5 hrs by FRET based Z'-Lyte kinase assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 549.56, ALogP 5.98, HBA 7, HBD 2, PSA 111.13, QED 0.26
Compound (SMILES): CCC(=O)c1ccc(OCCCCN2CCN(c3ccncc3)CC2)cc1
InChIKey: YTJFCASZPXFTLK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from full length recombinant human H3R expressed in HEK293 cell membranes after 90 mins by beta scintillation counting method
Measurement: Ki = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 367.49, ALogP 3.66, HBA 5, HBD 0, PSA 45.67, QED 0.5
Compound (SMILES): CC1OC2(CCN(CCc3ccccc3)CC2)CN(c2cncc(C(F)(F)F)c2)C1=O
InChIKey: BMUHJRCSESNQGV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHOK1 cell membranes incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 433.47, ALogP 3.93, HBA 4, HBD 0, PSA 45.67, QED 0.73
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCN)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: PAGCNSHJOBASQN-HXIQPHHZSA-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 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 1604.81
Compound (SMILES): COc1ccc(C2c3ccsc3CCN2C(=O)Nc2cc(Cl)cc(Cl)c2)cc1
InChIKey: VPDBRKAZMIEIGB-UHFFFAOYSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: Antagonist activity at human follicle stimulating hormone receptor assessed as reduction in agonist-induced cAMP production preincubated for 20 mins followed by agonist solution addition and measured after 120 mins by cell based TR-FRET assay
Measurement: IC50 > 16500 nM (pChEMBL 4.7829999923706055)
Descriptors: MW 433.36, ALogP 6.24, HBA 3, HBD 1, PSA 41.57, QED 0.53
Compound (SMILES): CC(C)(C)C(=O)N1N=CCC1c1cc(F)cc(F)c1
InChIKey: OQGZHBKSNKEBFG-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to recombinant RIPK1 (unknown origin) assessed as dissociation constant by KINOMEscan assay
Measurement: Kd = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 266.29, ALogP 3.27, HBA 2, HBD 0, PSA 32.67, QED 0.77
Compound (SMILES): O=C(CCCC(=O)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccn3)s2)nn1)NCCNC(=S)Nc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21
InChIKey: JVPOADKYIHFSGB-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Binding affinity to human GLS1 expressed in Escherichia coli strain BL21 (DE3)pLysS by fluorescence polarization binding assay
Measurement: Kd = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 915.03, ALogP 5.66, HBA 15, HBD 7, PSA 251.8, QED 0.03
Compound (SMILES): C=CC(=O)N1CCC[C@@H]1COc1nc(Nc2ccc(N3CCN(C(C)=O)CC3)cc2)nc2[nH]cc(-c3cncc(NC)n3)c12
InChIKey: OVZFGDLRGZEYKG-HSZRJFAPSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant human N-terminal His6-tagged ITK (352 to 617 residues) expressed in baculovirus infected Sf21 insect cells using STK substrate by HTRF assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 596.7, ALogP 3.42, HBA 10, HBD 3, PSA 144.5, QED 0.25
Compound (SMILES): Cc1cccc(N2[C@H](C)CN(C(=O)CSCc3c(C)noc3C)C[C@@H]2C)c1
InChIKey: LBEXJBKTYHESTM-IYBDPMFKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human C4-2-PSA-rl cells incubated for 24 hrs in presence of androgen R1881 by dual-glo luciferase reporter gene assay
Measurement: EC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 387.55, ALogP 3.96, HBA 5, HBD 0, PSA 49.58, QED 0.78
Compound (SMILES): CC(C)c1ccc(CNc2ccc(-c3nc4ccccc4o3)cc2)cc1
InChIKey: UYRUYTLIZXVBGU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate after 10 mins measured for every mins by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 342.44, ALogP 6.23, HBA 3, HBD 1, PSA 38.06, QED 0.47
Compound (SMILES): Nc1nc(C(=O)Nc2cc(-c3cnn(CCCNC4CC4)c3)ccc2Cl)co1
InChIKey: WONKNRMQULTWAV-UHFFFAOYSA-N
Target: Bifunctional phosphoribosylaminoimidazole carboxylase/phosphoribosylaminoimidazole succinocarboxamide synthetase (SINGLE PROTEIN), Homo sapiens
UniProt: P22234
Assay: Inhibition of wild type full length human PAICS using CAIR as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by ADP2 tracer-based fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 400.87, ALogP 3.17, HBA 7, HBD 3, PSA 111, QED 0.5
Compound (SMILES): CCCC/C(C)=N\NC(=O)c1cccc(Br)c1
InChIKey: DFYOBOPNLGGNOR-GDNBJRDFSA-N
Target: N-glycosylase/DNA lyase (SINGLE PROTEIN), Homo sapiens
UniProt: O15527
Assay: Inhibition of human OGG1 incubated for 30 mins using 8-oxo-Gua-containing substrate by TAMRA fluorescence-based assay
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 297.2, ALogP 3.75, HBA 2, HBD 1, PSA 41.46, QED 0.65
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CCc2ncc(CC(C)(C)C)n2Cc2ccc(C(=O)O)cc2)cc1
InChIKey: BJZYPBUVSRXPNY-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS3 expressed in CHOK1 cells measured after 1 hrs by IP-One HTRF assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 528.62, ALogP 6.6, HBA 5, HBD 1, PSA 81.42, QED 0.25
Compound (SMILES): Cc1ccc(C)n1-c1cc(C(=O)N/N=C/c2ccc(-c3cncnc3)cc2)ccc1C(=O)O
InChIKey: HBKZSAPSQSEIJL-KVSWJAHQSA-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 = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 439.48, ALogP 4.01, HBA 6, HBD 2, PSA 109.47, QED 0.35
Compound (SMILES): Fc1ccc([C@@H]2C[C@H]2NCC2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1F
InChIKey: WLORGHSPARCGOR-OXJNMPFZSA-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 = 252.33 nM (pChEMBL 6.599999904632568)
Descriptors: MW 482.52, ALogP 5.44, HBA 5, HBD 1, PSA 41.05, QED 0.48
Compound (SMILES): Cn1nccc1-c1ccc2nnn(-c3ccc4cn[nH]c4c3)c2c1
InChIKey: QRCKAUVBYWVPLO-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by colorimetric assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 315.34, ALogP 2.7, HBA 6, HBD 1, PSA 77.21, QED 0.54
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCc2c(nc(-c3cccc4[nH]ccc34)nc2N2CCOCC2)C1
InChIKey: XCULREABYDORQQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 using histone as substrate after 1 hr in presence of biotinylated NAD+ by ELISA
Measurement: IC50 = 4.898 nM (pChEMBL 8.3100004196167)
Descriptors: MW 615.67, ALogP 4.63, HBA 7, HBD 2, PSA 120.1, QED 0.29
Compound (SMILES): N#Cc1ccc(/C=C/[N+](=O)[O-])cc1
InChIKey: CVWPMONBGNBYCJ-AATRIKPKSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase Y258A mutant expressed in Escherichia coli BL21 (DE3) using FBP as substrate incubated for 5 mins by malachite green dye based spectrophotometry
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 174.16, ALogP 1.81, HBA 3, HBD 0, PSA 66.93, QED 0.51
Compound (SMILES): COc1cc(OCCCN(C)C)c(-c2cn3ccc(N4CCN(S(C)(=O)=O)CC4)cc3n2)cc1Cl
InChIKey: DXCNUEDROHIJIW-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 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 522.07, ALogP 3.08, HBA 8, HBD 0, PSA 79.62, QED 0.4
Compound (SMILES): COCCN1C[C@H](C(c2ccccc2)c2ccccc2)n2cc(OC)c(=O)c(O)c2C1=O
InChIKey: VFJOBSLEKJNMCH-LJQANCHMSA-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/WSN/1933(H1N1)) CEN using m7G[5']-ppp-[5'] [m2'-O]GAA UAU(-Cy3) GCA UCA CUA GUA AGC UUU GCU CUA(-BHQ2)-3' as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 434.49, ALogP 3.04, HBA 6, HBD 1, PSA 81, QED 0.62
Compound (SMILES): N#CN1CCCC(F)(C(=O)Nc2ncc(-c3ccccc3)s2)C1
InChIKey: RQCBYXQUWLBCCK-UHFFFAOYSA-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 330.39, ALogP 3.03, HBA 5, HBD 1, PSA 69.02, QED 0.88
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)COC3)ccc1NC(=O)Cc1csc(C(C)(C)C)n1
InChIKey: DMBVPCFCSBESBS-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 478.58, ALogP 3.98, HBA 9, HBD 2, PSA 117.18, QED 0.45
Compound (SMILES): Cc1nccc2nc(NC3CC3)c(N3CCC(Cn4ccc(F)cc4=O)CC3)nc12.O=C(O)C(F)(F)F
InChIKey: NKHFKCSGVIWMPW-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 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 408.48, ALogP 3.12, HBA 7, HBD 1, PSA 75.94, QED 0.7
Compound (SMILES): COc1ccccc1C(c1ccc2cccnc2c1O)N1CCOCC1
InChIKey: QOLWXORZZPIODQ-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 350.42, ALogP 3.37, HBA 5, HBD 1, PSA 54.82, QED 0.78
Compound (SMILES): Fc1ccc(Nc2ncnc3sc4c(c23)CCN(Cc2ccccc2)C4)c(F)c1
InChIKey: VSJQPFMSNXLWEJ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of human MNK1 using CREBtide substrate by gamma-[32P]-ATP competitive inhibition assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 408.48, ALogP 5.27, HBA 5, HBD 1, PSA 41.05, QED 0.5
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4cncc(F)c4)cc3s1)CCNC2
InChIKey: KMXAHYFRGORIMH-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 511.65, ALogP 4.44, HBA 8, HBD 3, PSA 88.17, QED 0.29
Compound (SMILES): CC(Nc1ccc(C(=O)O)c(NC(=O)c2sc3ccccc3c2Cl)c1)c1ccc(Cl)cc1
InChIKey: WZPXEAWDZDNSPB-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 485.39, ALogP 7.33, HBA 4, HBD 3, PSA 78.43, QED 0.27
Compound (SMILES): C[C@@H]1O[C@H](CNS(=O)(=O)c2ccsc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: WZRZVKKLKBJMNU-GWAIUBNMSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PAO1 LecB incubated for 22 to 24 hrs by fluorescence polarization assay
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 323.39, ALogP -1.1, HBA 7, HBD 4, PSA 116.09, QED 0.56
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2cc(OCC)cc(C(=O)NCCN)c2)n1)[C@@H](CC)N(O)C=O
InChIKey: RFMGYUJSAFCCHH-ZEQKJWHPSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 570.69, ALogP 2.46, HBA 8, HBD 5, PSA 175.98, QED 0.06
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](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(N)=O)C(C)C
InChIKey: LMKQHSNXGWUGOQ-CEQHRARPSA-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 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 869.98, ALogP -3.2, HBA 12, HBD 13, PSA 369.04, QED 0.03
Compound (SMILES): Cc1c(OCc2cccc(Br)c2)ccc2cc(C(N)=O)c(=O)oc12
InChIKey: PTDWWMKADHDWQL-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse slc26a3 expressed in FRT cells co-expressing EYFP-H148Q/I152L/F46L assessed as reduction in protein-mediated chloride/iodide exchange preincubated for 10 mins followed by NaI-substituted PBS addition and measured by YFP-based fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 388.22, ALogP 3.54, HBA 4, HBD 1, PSA 82.53, QED 0.69
Compound (SMILES): O=C(Nc1cc(CCc2cn(CCNc3c4c(nc5ccccc35)CCCC4)nn2)ccn1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: ZETZOOFGTLYZGU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate in presence of [gamma-33P]ATP incubated for 30 mins by liquid scintillation counting assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 641.78, ALogP 6.32, HBA 8, HBD 3, PSA 129.96, QED 0.17
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](N3CCCC3=O)CC[C@@H]12
InChIKey: YNGGXQWHLXCXBQ-OJYLLFOJSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]methyl- N-alpha methylhistamine dihydrochloride from Sprague-Dawley rat cerebral cortex H3 receptor measured after 30 mins by scintillation counter method
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 464.69, ALogP 5.79, HBA 3, HBD 0, PSA 32.78, QED 0.5
Compound (SMILES): Cc1cnc(CNC(=O)c2csc(CCNCc3nc4ccccc4[nH]3)n2)c(C)c1
InChIKey: XTHUGMCZTPMDEO-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as reduction in Fpn-mediated iron efflux incubated overnight by iron regulatory element -driven beta-lactamase reporter gene assay
Measurement: EC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 420.54, ALogP 3.29, HBA 6, HBD 3, PSA 95.59, QED 0.38
Compound (SMILES): CNCC(=O)Nc1ccc(-c2nc(C(C)(C)S(C)(=O)=O)cc([C@]34CCOC[C@H]3C4)n2)cc1
InChIKey: QVXOKNZQEPYXBI-MWTRTKDXSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 458.58, ALogP 2.26, HBA 7, HBD 2, PSA 110.28, QED 0.65
Compound (SMILES): CC(C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(-n4cnc(Cl)c4)ccc3s1)CCNC2
InChIKey: GPPXUWFSHLCXHG-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 501.08, ALogP 4.84, HBA 8, HBD 3, PSA 83.87, QED 0.34
Compound (SMILES): CCCC[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2
InChIKey: MCPATVGLCWOMLZ-RKCRLKBVSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of recombinant human chymase expressed in Pichia pastoris X-33 cells using NleTDY-pNA as substrate assessed as cleavage of pNA at pH 7.2 and 298 K by spectrophotometry analysis
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 1518.78
Compound (SMILES): C/C(=N\O)N(C)CCN1CCc2nc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)ccc2C1
InChIKey: HCAPKVUYVLOOHA-IZYHBKOJSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK4 (1 to 303 residues)/cyclin D3 (1 to 292 residues) expressed in baculovirus expression system using eIF4E-binding protein 1 peptide and ATP as substrate incubated for 30 mins by LANCE ultra kinase assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 549.63, ALogP 4.9, HBA 9, HBD 2, PSA 107.59, QED 0.15
Compound (SMILES): COCCOCC(=O)SCCCCCC(NC(=O)OCc1ccccc1)C(=O)Nc1cccc2cccnc12
InChIKey: ADSFNXXUDGBABJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 553.68, ALogP 4.95, HBA 8, HBD 2, PSA 115.85, QED 0.24
Compound (SMILES): Cc1cc(NC(=O)Cc2coc(-c3ccccc3)n2)n(C2CCCCC2)n1
InChIKey: FPVNYVJCRKFJQI-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of human GIRK1/2 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 364.45, ALogP 4.53, HBA 5, HBD 1, PSA 72.95, QED 0.72
Compound (SMILES): CCC(CC)CNc1c(C(N)=O)cnc2ccc(C#N)cc12
InChIKey: DPKWEPQBVKHUQT-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM phosphorylation at Ser-1981 residue in human HT-29 cells incubated for 1 hr followed by X-ray irradiation by Hoechst staining based fluorescence plate reader analysis
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 296.37, ALogP 3.05, HBA 4, HBD 2, PSA 91.8, QED 0.86
Compound (SMILES): CN(CCc1nc2ccccc2[nH]1)CCc1nc(C(=O)NCc2ncccc2F)cs1.Cl.Cl.Cl
InChIKey: KOIGSBPITDSTGK-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as induction of ferroportin internalization and degradation incubated overnight by FACS assay
Measurement: EC50 = 3775 nM (pChEMBL 5.420000076293945)
Descriptors: MW 438.53, ALogP 3.2, HBA 6, HBD 2, PSA 86.8, QED 0.42
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Oc2ccc(NC(=O)C3CCCCCC3)cc2)cc1
InChIKey: ZIAXLSVJUFYRDB-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 expressed in African green monkey COS7 cell membranes pre-incubated for 10 mins before pNP-TMP substrate addition and further incubated for 15 mins by colorimetric method
Measurement: IC50 = 1493 nM (pChEMBL 5.829999923706055)
Descriptors: MW 429.58, ALogP 5.66, HBA 4, HBD 1, PSA 72.47, QED 0.49
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(F)cn2)cc2c1cnn2C(C)C
InChIKey: RNBZYKQPAMPZJW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 histone methyltransferase activity of EZH2/EED/SUZ12 protein complex (unknown origin) using histone H3 peptide as substrate (21 to 44 residues) in presence of [3H]-S-adenosylmethionine after 2 hrs by scintillation proximity assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 461.54, ALogP 4.7, HBA 5, HBD 2, PSA 92.67, QED 0.42
Compound (SMILES): Cl.Cl.Cl.O=C(NCc1ncccc1F)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIKey: OJWXAZLSRZBXPX-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as induction of ferroportin internalization and degradation incubated overnight by FACS assay
Measurement: EC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 410.48, ALogP 2.82, HBA 6, HBD 3, PSA 95.59, QED 0.39
Compound (SMILES): CO[C@H]1/C=C/CCN(C)C(=O)C[C@](O)(C(=O)NS(C)(=O)=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
InChIKey: LAESDAFQIQRDDZ-UJURJSCKSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of recombinant C-terminal His6x-tagged human Mcl-1 (171 to 327 residues) interaction with biotinylated human Bim (51 to 76 residues) incubated for 60 mins in presence of 0.05 nM biotin-Bim by HTRF assay
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 686.27, ALogP 3.93, HBA 8, HBD 2, PSA 125.48, QED 0.47
Compound (SMILES): CC1CCCCC1NC(=O)C1CCN(c2nnc(-n3nccc3CNc3cccnc3)s2)CC1
InChIKey: DCASIUSCLHNNMF-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated with cells followed by SAG addition measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 480.64, ALogP 3.64, HBA 9, HBD 2, PSA 100.86, QED 0.53
Compound (SMILES): CCC(C)C(O)c1cccc(-c2ccc3nc(-c4ccc(Cl)cc4)cn3c2)c1
InChIKey: PPAZIWDICAHKQH-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at full-length Gal4-fused NOT (unknown origin) expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 390.91, ALogP 6.4, HBA 3, HBD 1, PSA 37.53, QED 0.43
Compound (SMILES): C[N+](C)(C)CCNC(=O)COc1ccc2nc(C3(NC(=O)C[C@H](N)Cc4cc(F)c(F)cc4F)CCS(=O)(=O)CC3)sc2c1.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: HDLBLKVLTOSJKF-JQDLGSOUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Mus musculus
UniProt: P28843
Assay: Inhibition of DPP4 in C57BL/6 mouse serum pre-incubated for 5 mins followed by Gly-Pro-7-AMC substrate addition by fluorescence based assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 656.77, ALogP 2.4, HBA 8, HBD 3, PSA 140.48, QED 0.2
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4ccnn4C)cc3s1)CCNC2
InChIKey: IXWCJHZVSSBNEO-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 <= 1000 nM (pChEMBL 6)
Descriptors: MW 496.66, ALogP 3.64, HBA 9, HBD 3, PSA 93.1, QED 0.31
Compound (SMILES): Cl.NCc1cc(Oc2cccc(C(=O)N3CCN(c4ccccn4)CC3)c2)ncn1
InChIKey: BYCLGMGOXXIFKK-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 390.45, ALogP 2.08, HBA 7, HBD 1, PSA 97.47, QED 0.71
Compound (SMILES): Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc([C@H]3CC[C@H](C(=O)N(C)C[C@H](C)O)CC3)ccc2n1
InChIKey: ZDDLSRWPBUYEJY-HNJRGHQBSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 543.63, ALogP 5.83, HBA 6, HBD 3, PSA 104.37, QED 0.32
Compound (SMILES): COc1cccc(C(=O)COc2ccc(CC3SC(=O)[N-]C3=O)cc2)c1.[K+]
InChIKey: PQCFIIIBRQVVGW-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Activation of mouse liver PPARalpha
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 371.41, ALogP 2.85, HBA 6, HBD 1, PSA 81.7, QED 0.75