lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C)n1-c1cc(C(=O)N/N=C/c2c[nH]c3ccc(F)cc23)ccc1C(=O)O
InChIKey: KIWFIHVLFGXWAK-RPPGKUMJSA-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 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 418.43, ALogP 4.18, HBA 4, HBD 3, PSA 99.48, QED 0.33
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: ANQOIBGJUCLZRT-WAFFQYJDSA-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 2645.05
Compound (SMILES): Cc1cccc2oc(-c3c(NC(=O)CCNC(C)C)sc4c3CCNC4)nc12.Cl.Cl
InChIKey: DJIQCCAEJGXGCS-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 398.53, ALogP 3.84, HBA 6, HBD 3, PSA 79.19, QED 0.59
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)[C@]23C[C@@H]4[C@H](c5ccccc5)c5c(O)c(C=O)c(O)c(C=O)c5O[C@]4(C)[C@@H](O)[C@]12O3
InChIKey: GRODYRDGTCAMFI-JADLSCCISA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate incubated for 30 mins by ELISA
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 506.6, ALogP 4.6, HBA 7, HBD 3, PSA 116.59, QED 0.41
Compound (SMILES): COCCc1ccc(OC[C@@H](O)CNCCc2ccc(OCCSSCCN)c(OC)c2)cc1
InChIKey: DMFJWPHVIMGYIO-QFIPXVFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta2 adrenoceptor expressed in CHO cell membranes
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 510.72, ALogP 3.18, HBA 9, HBD 3, PSA 95.2, QED 0.19
Compound (SMILES): Cc1c(C(=O)N2C3CCC2CN(c2ccc(C(F)(F)F)cn2)C3)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: BUWUUVHQMGWUFD-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 498.47, ALogP 2.42, HBA 8, HBD 1, PSA 104.42, QED 0.47
Compound (SMILES): NC(=S)c1cccc(-c2ccc(CCC(F)F)c3[nH]c(CO)cc23)c1
InChIKey: DPPYGYWCSAGLBD-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 360.43, ALogP 4.16, HBA 2, HBD 3, PSA 62.04, QED 0.58
Compound (SMILES): COc1ccc(C(=O)CN2C(=O)/C(=C\c3ccccc3Cl)SC2=S)cc1
InChIKey: SKJLYFQQOLTGOO-LICLKQGHSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of recombinant Mycobacterium tuberculosis InhA expressed in Escherichia coli Rosette(DE3) pLysS using trans-2-decenoyl-N-acetylcysteamine as substrate by spectrophotometric method
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 403.91, ALogP 4.43, HBA 5, HBD 0, PSA 46.61, QED 0.42
Compound (SMILES): C=C1C(=O)OCC1C(O)c1cn(C(=O)c2c(C)noc2C)c2ccc(Cl)cc12
InChIKey: UCMPQPXHERYJLF-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) (catalytic domain 157 to 852 residues) expressed in Escherichia coli BL21 using H3K4me1 as substrate incubated for 1 hr by horse-radish peroxidase/amplex red-based fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.82, ALogP 3.35, HBA 7, HBD 1, PSA 94.56, QED 0.53
Compound (SMILES): COc1cc(CC(=O)c2ccc3c(c2OC)C=CC(C)(C)O3)cc(OC)c1OC
InChIKey: ZOPXRWUCDOFXAA-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-geldanamycin binding to recombinant human full-length C-terminal His-tagged HSP90alpha N-terminal domain (1 to 732 residues) expressed in Escherichia coli after 1 hr by fluorescence polarization assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 398.46, ALogP 4.33, HBA 6, HBD 0, PSA 63.22, QED 0.65
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)Nc3cnn(CCO)c3)cc21
InChIKey: WOAGOOCBEMIHAZ-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 481.56, ALogP 3.78, HBA 7, HBD 3, PSA 105.2, QED 0.31
Compound (SMILES): C=C1[C@H](OC(C)=O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@](C)(OC(C)=O)C[C@]2(O)C(=O)[C@@H](C)/C=C/C(C)(C)C(=O)[C@H](OC(=O)C(C)C)[C@H]1OC(C)=O
InChIKey: JAPFTMCTKJJPFR-SQYKWSPOSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in doxorubicin-resistant human MCF7/ADR cells assessed as reversal of doxorubicin resistance by measuring doxorubicin IC50 incubated for 48 hrs by MTT assay (Rvb = doxorubicin alone = 64.8 +/- 2.1 uM)
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 698.76, ALogP 3.64, HBA 13, HBD 1, PSA 185.87, QED 0.25
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(C(=O)N/N=C3\C(=O)Nc4ccc(OC)cc43)cc2)cc1
InChIKey: DSWHZLWGPCPJSO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) using biotinylated poly-GluTyr (4:1) as substrate after 5 mins by ELISA
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 459.46, ALogP 3.43, HBA 6, HBD 4, PSA 130.15, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)cc1
InChIKey: LEXSGEGFGNKJNL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 490.8 nM (pChEMBL 6.309999942779541)
Descriptors: MW 422.51, ALogP 0.64, HBA 5, HBD 3, PSA 138.67, QED 0.58
Compound (SMILES): CC(C)Cn1cc(NC(=O)N(Cc2ccco2)CC2CCCO2)c2ccccc2c1=O
InChIKey: DZSRQSHLJPBBLU-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 423.51, ALogP 4.46, HBA 5, HBD 1, PSA 76.71, QED 0.61
Compound (SMILES): Cc1ccc(-n2nc(C(=O)N3C4CCC3CN(C)C4)nc2-c2ccc3c(c2)N(C2CCCC2)[C@H](C)C(=O)N3C)cc1
InChIKey: LCUCYOFKEIECOK-ZUOMXFFYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of 5-FITC labelled (+)-JQ1 from His6-tagged human BRD4 bromodomain 1 expressed in Escherichia coli BL21(DE3) )-codon plus-RIL cells incubated for 4 hrs in dark condition by fluorescence anisotropy binding assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 553.71, ALogP 4.28, HBA 7, HBD 0, PSA 77.81, QED 0.48
Compound (SMILES): Cc1[nH]c2c(-c3ccccc3)c(-c3ccc(N)cc3)nn2c(=O)c1-c1ccc2ncccc2c1
InChIKey: ONBXBLKCQNBXKO-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 443.51, ALogP 5.46, HBA 5, HBD 2, PSA 89.07, QED 0.36
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCNC(C)=O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: GIEABDMXWILFCB-PHNFNAJESA-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 < 10 nM (pChEMBL 8)
Descriptors: MW 1808.12
Compound (SMILES): COc1ccc(-c2nnc(-c3cc(OC(F)(F)F)ccc3-c3cnn(C)c3)o2)cc1OC
InChIKey: ZFKPRJZBVPNLEF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galpha15 assessed as reduction in calcium mobilization incubated for 142 secs prior to glutamate addition for 120 secs followed by L-AP4 addition and measured after 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 446.39, ALogP 4.72, HBA 8, HBD 0, PSA 84.43, QED 0.42
Compound (SMILES): COC(=O)N1CCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OCCCN(C)C)nc3c2)CC1
InChIKey: IYNARNKGELEXNV-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 = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 502.02, ALogP 3.88, HBA 8, HBD 0, PSA 71.78, QED 0.43
Compound (SMILES): CCCc1c(-c2nc(-c3ccc(C(O)CN4CCCC(CC(=O)O)C4)cc3)no2)noc1-c1ccccc1
InChIKey: YNXRXFSUFSBGFK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cell membranes measured after 45 mins by [35S]GTP-gammaS binding assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 516.6, ALogP 5.23, HBA 8, HBD 2, PSA 125.72, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccccc3Br)C2)cc1
InChIKey: BITDKWNMAVDYRW-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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 438.3, ALogP 2.09, HBA 4, HBD 2, PSA 109.57, QED 0.76
Compound (SMILES): NCc1cc(=O)c2cc(-n3cccn3)ccc2[nH]1
InChIKey: CGOKCTLKMJRXLC-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 240.27, ALogP 1.17, HBA 4, HBD 2, PSA 76.7, QED 0.71
Compound (SMILES): N[C@@]1(C(=O)O)CNC[C@@H]1CCCB(O)O
InChIKey: NDZPRHZISXYFRQ-XPUUQOCRSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition Assay: Inhibition of arginase I (ARG I) and arginase II (ARG II) by Formula I or Formula II compounds is followed spectrophotometrically at 530 nm. The compound to be tested was dissolved in DMSO at an initial concentration 50-fold greater than its final concentration in the cuvette. 10 μl of the stock solution was diluted in 90 μl of the assay buffer that comprises 0.1M sodium phosphate buffer containing 130 mM NaCl, pH 7.4, to which is added ovalbumin (OVA) at a concentration of 1 mg/ml. Solutions of arginase I and II were prepared in 100 mM sodium phosphate buffer, pH 7.4 containing 1 mg/ml of OVA to give an arginase stock solution at a final concentration of 100 ng/ml.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 216.05
Compound (SMILES): COc1ccc2cc(C(=O)NCc3cncnc3)cnc2c1
InChIKey: UMAQYXKDFPKAJF-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by RapidFire high-throughput mass spectrometry assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 294.31, ALogP 1.96, HBA 5, HBD 1, PSA 77, QED 0.8
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)N1C=CCC=C1
InChIKey: HMUOVTGFRYGNTK-IZZDOVSWSA-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 < 10000 nM (pChEMBL 5)
Descriptors: MW 313.27, ALogP 2.17, HBA 6, HBD 2, PSA 127.7, QED 0.29
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CC[C@@H](NC(=O)OC(C)(C)C)C4)nc3n2)cc1Cl
InChIKey: AUKXRJLEMFVDHC-CQSZACIVSA-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 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 473.96, ALogP 4.17, HBA 8, HBD 1, PSA 90.22, QED 0.59
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3cnc(NCc4ccncc4)nc3)c(O)cc2Br)C1=O
InChIKey: RNVYPVHISPBALC-GXHLCREISA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 528.39, ALogP 4.2, HBA 9, HBD 2, PSA 117.54, QED 0.44
Compound (SMILES): CNC(=O)c1cc(Cl)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1O
InChIKey: WREJJQUEKVRFCU-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of FITC-labelled DEEEIDVVSVE from N-terminal SUMO-fused 6His-tagged WDR5 (unknown origin) (22 to 334 residues) expressed in Escherichia coli BL21(DE3) shaken for 2 mins and incubated for 60 mins by fluorescence polarization assay
Measurement: Kd = 746 nM (pChEMBL 6.130000114440918)
Descriptors: MW 435.68, ALogP 2.67, HBA 5, HBD 4, PSA 115.73, QED 0.55
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCNC(=O)Cc1ccc(/N=N/c2ccccc2)cc1)NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: VRLYQYUGMVXQLS-ZPPTVDNDSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human SIRT2 defatty-acylase activity using SFP3 as substrate measured at 5 mins interval for 60 mins in presence of NAD+ by fluorescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 878.13, ALogP 2.82, HBA 11, HBD 9, PSA 294.45, QED 0.04
Compound (SMILES): O=C(NCc1ncccc1F)c1nc(CCNCc2nc3ccccc3[nH]2)sc1Cl
InChIKey: IMDKPUPZDIHGRY-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 = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 444.92, ALogP 3.47, HBA 6, HBD 3, PSA 95.59, QED 0.36
Compound (SMILES): O=C(CSc1nc2n(-c3ccc(F)cc3)[nH]cc-2c(=O)n1)Nc1ccc(Br)cc1
InChIKey: NIKMWQYDUCMNGX-UHFFFAOYSA-N
Target: Uridine-cytidine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZX2
Assay: Inhibition of C-terminally His6-tagged human UCK2 expressed in Escherichia coli BL21(DE3) cells incubated for 15 mins before ATP addition and measured after 60 mins by ADP-Glo kinase assay based HTS assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 474.32, ALogP 3.69, HBA 6, HBD 2, PSA 92.67, QED 0.34
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)nc2c1CCCC2
InChIKey: ZWWBRAJNLBCYMV-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 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 512.61, ALogP 5.62, HBA 8, HBD 1, PSA 117.21, QED 0.32
Compound (SMILES): C[C@@H](NC(=O)c1cc(-c2ccccc2)nn1C)c1ccc(N2CC[C@H](O)C2)cc1
InChIKey: XRONVZDGBNUMSQ-UZLBHIALSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate in presence of 19 uM NAD+ and PSAT1 by diaphorase based luminescence assay
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 390.49, ALogP 3.15, HBA 5, HBD 2, PSA 70.39, QED 0.7
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)N3CCC3)cc21
InChIKey: WVEJMJKICALVDY-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 411.51, ALogP 4.19, HBA 4, HBD 1, PSA 58.36, QED 0.54
Compound (SMILES): NC(=S)c1cccc(Oc2ccccc2)c1
InChIKey: QJBRRYKDCBBKTC-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 229.3, ALogP 3.11, HBA 2, HBD 1, PSA 35.25, QED 0.82
Compound (SMILES): Cn1c(Oc2cccc(-c3cccc(C#N)c3)c2)cc(=O)n(O)c1=O
InChIKey: IBTREUBVKMVHEN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in nonspecific internal cleavage using HTS1 substrate
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 335.32, ALogP 2.12, HBA 7, HBD 1, PSA 97.25, QED 0.74
Compound (SMILES): N#Cc1cnccn1
InChIKey: PMSVVUSIPKHUMT-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 105.1, ALogP 0.35, HBA 3, HBD 0, PSA 49.57, QED 0.48
Compound (SMILES): COCC(=O)N1CCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3c2)CC1C
InChIKey: LBJVQGFQMKNFFU-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 = 1.78 nM (pChEMBL 8.75)
Descriptors: MW 458.95, ALogP 3.36, HBA 7, HBD 0, PSA 68.54, QED 0.56
Compound (SMILES): c1ccc(CNc2ccc(-c3nc4ccccc4o3)cc2)cc1
InChIKey: WABQMWDZLHYQLR-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 = 7210 nM (pChEMBL 5.139999866485596)
Descriptors: MW 300.36, ALogP 5.11, HBA 3, HBD 1, PSA 38.06, QED 0.57
Compound (SMILES): Cc1cc(F)cc(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2)c1
InChIKey: IAOADHJGILQSTE-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 415.47, ALogP 4.12, HBA 5, HBD 2, PSA 85.83, QED 0.53
Compound (SMILES): CCn1c2ccccc2c2cc(-c3nc4ccc(C(=O)O)cc4n3CCOC)ccc21
InChIKey: KJAJSIZBKZMUTG-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 = 1422 nM (pChEMBL 5.849999904632568)
Descriptors: MW 413.48, ALogP 5.18, HBA 5, HBD 1, PSA 69.28, QED 0.42
Compound (SMILES): COC(=O)CC1(Nc2nc(-c3ccncc3)nc3cnccc23)CC1
InChIKey: DZWNHFKYWRKAEV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 335.37, ALogP 2.59, HBA 7, HBD 1, PSA 89.89, QED 0.72
Compound (SMILES): Cc1cn(C)c2cc(C(=O)NS(=O)(=O)C3CC3)ccc12
InChIKey: LSQBAAMKFJZQMX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 at -60 mV holding potential by cell-based IonWorks barracuda automated electrophysiology method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 292.36, ALogP 1.71, HBA 4, HBD 1, PSA 68.17, QED 0.94
Compound (SMILES): Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: OPNQHBIVZDHRID-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 467.51, ALogP 0.66, HBA 8, HBD 1, PSA 125.67, QED 0.47
Compound (SMILES): CCOCCn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c2c(N)ncnc21
InChIKey: DPKIZOKNKFLJEC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3 (564 to end residues) using EAIYAAPFAKKK as substrate measured after 40 mins in presence of [gamma-33P]-ATP by scintillation counting analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 463.54, ALogP 4.65, HBA 8, HBD 3, PSA 133.12, QED 0.34
Compound (SMILES): O=C(Cn1cncn1)Nc1ccc(NC(=O)Nc2sc(-c3ccc(Cl)c(Cl)c3)cc2C(=O)O)cc1
InChIKey: YAALPRIBTXFFEF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using T19-Cy5 labeled 23-mer DNA/T2-TAMRA labeled 63-mer DNA as primer/template assessed as inhibition of dNTP incorporation into primer/template
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 531.38, ALogP 5.29, HBA 7, HBD 4, PSA 138.24, QED 0.26
Compound (SMILES): CC(C)c1ccc(OCc2ccc(C(=O)O)cc2)cc1
InChIKey: AJPPQRKAQFRNEF-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human Gal4-DBD fused RXRbeta LBD expressed in HEK293T cells after 12 to 14 hrs by luciferase reporter gene assay
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 270.33, ALogP 4.09, HBA 2, HBD 1, PSA 46.53, QED 0.89
Compound (SMILES): COc1cc(O)ccc1-c1nnc(-c2ccc(-c3nnc(-c4ccccc4[N+](=O)[O-])s3)cc2)o1
InChIKey: KGHPBTOLPOGTTK-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of human beta-glucuronidase pre-incubated for 30 mins before p-nitrophenyl-beta-D-glucuronide substrate addition by spectrophotometry
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 473.47, ALogP 5.21, HBA 10, HBD 1, PSA 137.3, QED 0.26
Compound (SMILES): Cn1ccc2ccc(-c3cc(Nc4ccccc4S(=O)(=O)NCc4cncnc4)cc4nccnc34)cc21
InChIKey: FHKKLQIBTXYWGR-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant human His-tagged PFKFB3 expressed in Escherichia coli using fructose-6-phosphate as substrate measured after 2 hrs by ADP-Glo assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 521.61, ALogP 4.8, HBA 8, HBD 2, PSA 114.69, QED 0.31
Compound (SMILES): CC(=O)Oc1ccc(Cn2ccnc2)c2cccnc12
InChIKey: HMKVSPGHKJXDAX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotin labelled NeC: SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by alpha screen assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 267.29, ALogP 2.4, HBA 5, HBD 0, PSA 57.01, QED 0.54
Compound (SMILES): Cn1c(Oc2ccccc2-c2ccccc2)cc(=O)n(O)c1=O
InChIKey: INGIYZHFQNPNNN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in nonspecific internal cleavage using HTS1 substrate
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 310.31, ALogP 2.24, HBA 6, HBD 1, PSA 73.46, QED 0.75
Compound (SMILES): Cc1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=O)c1-c1ccc(OCC(=O)N(C)C)cc1
InChIKey: IHDUGULRWGVYHJ-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 478.55, ALogP 4.8, HBA 5, HBD 1, PSA 79.7, QED 0.38
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3ccccc3[N+](=O)[O-])o2)nc2ccc3ccccc3c12
InChIKey: KADFNFMILGHRCN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLS3
Assay: Inhibition of rat TAOK2 (1 to 320 residues) expressed in Baculovirus/insect cell expression system assessed as remaining activity using MBP as substrate and [32P]ATP measured after 10 mins by Kinase-Glo assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 410.39, ALogP 5.92, HBA 5, HBD 1, PSA 106.47, QED 0.22
Compound (SMILES): COc1cc2c(cc1OC)CN(C/C=C/COc1ccc3c(C)c(C)c(=O)oc3c1)CC2
InChIKey: ANDDRXHQHKELJW-AATRIKPKSA-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 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 435.52, ALogP 4.42, HBA 6, HBD 0, PSA 61.14, QED 0.4
Compound (SMILES): COc1ncc(C(C)(C)C)cc1CO[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCCCC2)[C@H]1c1ccccc1
InChIKey: ZYVUHPVBWAYERX-UNFRKHOWSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at forskolin-stimulated CFTR F508del mutant in human NHBE cells after 18 to 24 hrs in presence of GLPG1873 by voltage-clamp based assay
Measurement: EC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 550.74, ALogP 6.55, HBA 5, HBD 1, PSA 88.96, QED 0.42
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)[C@H]2C[C@H]2c2ccc(F)cc2)CC1
InChIKey: ITRMZYSEZBCBEC-OALUTQOASA-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 372.87, ALogP 4.24, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): COc1cc(OC)c(-c2cn3cc(NCCN)ccc3n2)cc1Cl
InChIKey: XVEPRWUMEZARHU-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 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 346.82, ALogP 3.04, HBA 6, HBD 2, PSA 73.81, QED 0.72
Compound (SMILES): CCC(C)NCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2
InChIKey: OKISXZNTABKJAU-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 414.6, ALogP 4.39, HBA 6, HBD 3, PSA 66.05, QED 0.54
Compound (SMILES): C[C@H](NC(=O)c1c(C2=CCOCC2)nnn1Cc1ccc(C(F)(F)F)cc1)c1ccc(C(=O)O)cc1
InChIKey: DMJQKMYZTMOPGS-HNNXBMFYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 expressed in CHO cells coexpressing G16-alpha assessed as intracellular calcium flux preincubated for 15 mins followed by addition of PGE2 by calcium flux assay
Measurement: IC50 = 118.8 nM (pChEMBL 6.920000076293945)
Descriptors: MW 500.48, ALogP 4.34, HBA 6, HBD 2, PSA 106.34, QED 0.5
Compound (SMILES): COc1cc(/C=C2\Sc3ccccc3C2=O)c(Br)cc1O
InChIKey: NWFKSCJJBZDGNE-CHHVJCJISA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 363.23, ALogP 4.49, HBA 4, HBD 1, PSA 46.53, QED 0.8
Compound (SMILES): C[C@H]1C(=O)N(c2ccc(Cl)cc2)C(=O)N1CC1CCCCC1
InChIKey: HGJIQAITFMUGOA-LBPRGKRZSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at SMO in mouse NIH/3T3 cells harboring Gli-responsive firefly luciferase gene assessed as inhibition of SAG-induced response preincubated for 2 hrs followed by SAG addition and measured after 24 hrs by Bright-Glo luciferase assay
Measurement: IC50 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 320.82, ALogP 4.08, HBA 2, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): CC(=O)NC1(c2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5ccccc5)nc43)cc2)CCC1
InChIKey: WLRQALGKINNDBN-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of full length unphosphorylated AKT1 (1 to 480 residues) (unknown origin) expressed in baculovirus infected Sf9 insect cells using biotin-GRPRTSSFAEG as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 474.57, ALogP 5.25, HBA 6, HBD 2, PSA 98.72, QED 0.36
Compound (SMILES): COc1ccc(-n2cc(COc3ccc(/C=N/Nc4c5c(nc6ccccc46)CCCC5)cc3)nn2)cc1.Cl
InChIKey: AVRHOZJIMGJSDK-PYDDSSFOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 10 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 504.59, ALogP 5.73, HBA 8, HBD 1, PSA 86.45, QED 0.21
Compound (SMILES): COc1ccc(OCCN2CCN(C(C)=O)CC2)cc1
InChIKey: HAVOANJDOKCJRR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 278.35, ALogP 1.24, HBA 4, HBD 0, PSA 42.01, QED 0.81
Compound (SMILES): CNC(=O)Nc1cc(Oc2cncc(OC)c2)c([C@H]2CCCOC2)cn1
InChIKey: APSOPISMEDAYTH-LBPRGKRZSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 5 mM glucose as substrate in presence of NAD+ by glucose 6-phosphate dehydrogenase coupled assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 358.4, ALogP 2.92, HBA 6, HBD 2, PSA 94.6, QED 0.85
Compound (SMILES): CN1C(=O)CCC1c1c[nH]c2c(C(N)=O)cc(-c3ccccc3)cc12
InChIKey: PVFJDCCGESKVJJ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human C-terminal GST-tagged IKKbeta (1 to 737 residues) expressed in baculovirus expression system using GST-IkBalpha substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 333.39, ALogP 3.23, HBA 2, HBD 2, PSA 79.19, QED 0.77
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CC5CCC(C4)N5)cc3C#N)sc2n1
InChIKey: NOIXEOPPDKDGTN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Biochemical Assay: USP25: The assay was performed in a final volume of 9 uL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HC1, pH 8.0 solution; Corning 46-031-CM)), 3 mM BME (2-Mercaptoethanol; Sigma 63689-25ML-F), 0.03% BGG (0.22 uM filtered, Sigma, G7516-25G), and 0.01% Triton X-100 (Sigma, T9284-10L). Nanoliter quantities of 10-point, 3-fold serial dilution in DMSO was pre-dispensed into 1536 assay plates (Corning, #3724BC) for a final test concentration of 25 uM to 1.3 nM, top to lowest dose, respectively. Enzyme USP25, construct USP25-His6, (Boston Biochem E-546). Concentration and incubation times were optimized for the maximal signal-to-background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 75 pM. Final substrate (Ub -Rh110; Ubiquitin-Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub -Rh110]Â  Km. 3 uL of 2x enzyme was added to assay plates (pre-stamped with compound) preincubated with USP25 for 30 minutes and then 3 uL of 2x Ub-Rh110 was added to assay plates. Plates were incubated for 45 minutes at room temperature before addition of 3 uL of stop solution (final concentration of 10 mM citric acid (Sigma, 251275-500G)). Fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 446.58, ALogP 2.97, HBA 7, HBD 3, PSA 107.07, QED 0.56
Compound (SMILES): CN(C(=O)N1CCOC(c2ccccc2)C1)[C@@H]1CCN(C#N)C1
InChIKey: JUYNZYKPGFMBGM-AAFJCEBUSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl.Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 314.39, ALogP 1.67, HBA 4, HBD 0, PSA 59.81, QED 0.78
Compound (SMILES): CCCc1c(-c2nc(-c3ccc(C(O)CN4CCNC(C(=O)O)C4)cc3)no2)noc1-c1ccccc1
InChIKey: WPAXHVDZIROVIQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]S1P from human S1P1 expressed in CHO cell membranes measured after 45 mins by TopCount method
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 503.56, ALogP 3.4, HBA 9, HBD 3, PSA 137.75, QED 0.31
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C/C4=N\OC/C=C/c1ccc(C(C)=O)cc1
InChIKey: UKDQVVZRJZLYBC-ODFIQONWSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human activated Factor X using S-2765 as substrate incubated for 15 mins followed by substrate addition and measured after 1 hr by chromogenic assay
Measurement: Ki = 1643 nM (pChEMBL 5.78000020980835)
Descriptors: MW 519.73, ALogP 7.64, HBA 5, HBD 0, PSA 64.96, QED 0.16
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccncc3)cc2NCCCN)c1
InChIKey: ZRTWUBWXIGHVET-QGZVFWFLSA-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 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 404.51, ALogP 4.01, HBA 5, HBD 3, PSA 89.27, QED 0.47
Compound (SMILES): S=c1cc(-c2cccc(Cl)c2)oc2c1ccc1ccccc12
InChIKey: HKZNACOYQJLQLO-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 35 mins by fluorometry
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 322.82, ALogP 6.64, HBA 2, HBD 0, PSA 13.14, QED 0.29
Compound (SMILES): C[C@H]1C[C@H]2C(=O)OC[C@H](NC(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)Nc3ccc4c(c3)OCO4)C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1
InChIKey: UXCPBJBIENWPCS-ARMAUAIUSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Displacement of ADEP2591 from Staphylococcus aureus ClpP expressed in Escherichia coli BL21 (DE3) incubated for 120 mins by fluorescence polarization assay
Measurement: IC50 = 4610 nM (pChEMBL 5.340000152587891)
Descriptors: MW 823.85, ALogP 1.58, HBA 10, HBD 4, PSA 205.02, QED 0.31
Compound (SMILES): O=C(CSc1nnc(Cn2c(=O)sc3ccccc32)n1CCc1ccccc1)Nc1ccccc1
InChIKey: KSIYITLCWSQUKV-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Displacement of N-terminal biotinylated-BRC4 from recombinant human Rad51 expressed in Escherichia coli by ELISA
Measurement: EC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 501.64, ALogP 4.68, HBA 8, HBD 1, PSA 81.81, QED 0.3
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)C2CC2)c2ccc(CN3CCc4ccccc4C3)cc21.O=C(O)C(F)(F)F
InChIKey: UBWVEHUYLMEIJC-LBYXUWKHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membranes measured after 1 hr by liquid scintillation counting method
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 552.72, ALogP 4.44, HBA 5, HBD 3, PSA 98.9, QED 0.4
Compound (SMILES): O=c1oc2ccc(Cl)cc2n1CCN1CCCCCC1
InChIKey: HTOCZAQZHVZMBE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membranes incubated for 150 mins by scintillation counting method
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 294.78, ALogP 3.12, HBA 4, HBD 0, PSA 38.38, QED 0.87
Compound (SMILES): NC(=O)c1cc(O)c(C(=O)N2CCC3(CCC3)C2)c(Cl)c1
InChIKey: CGAFPFXUSXQIML-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of TNAS binding to human sepiapterin reductase by 19F-NMR spectra analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.77, ALogP 2.16, HBA 3, HBD 2, PSA 83.63, QED 0.88
Compound (SMILES): Cc1cc2nccn2cc1Nc1ncc2c(n1)n([C@H]1CC[C@H](O)CC1)c(=O)n2C
InChIKey: WBQASYSJQIQHQU-HDJSIYSDSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human HeLa cell-derived full length DNA-PK catalytic subunit using fluorescein-EPPLSQEAFADLWKK as substrate preincubated for 30 mins followed by substrate addition and measured after 40 mins TR-FRET assay
Measurement: IC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 393.45, ALogP 2.31, HBA 9, HBD 2, PSA 102.27, QED 0.55
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(C)=O)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](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
InChIKey: JHOKIQJYRKLVGP-OECBGXFDSA-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1681.96
Compound (SMILES): Cc1c(C(=O)N2CCC3(CCCCN3C(=O)OC(C)(C)C)C2)cnn1-c1nc2ccsc2c(=O)[nH]1
InChIKey: WPGSUXRZSVCCIZ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 498.61, ALogP 3.48, HBA 8, HBD 1, PSA 113.42, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)N3CCSCC3)cc2-c2ccc(Cl)cc2)cc1
InChIKey: KGDLHJBGMSPNDF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) using arachidonic acid as substrate incubated for 10 mins by Ellman's reagent based COX-1/COX-2 ELISA assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 462.98, ALogP 3.03, HBA 6, HBD 1, PSA 98.29, QED 0.64
Compound (SMILES): CC(C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(C(C)O)ccc3s1)CCNC2
InChIKey: SFQRFAFJMLGSCS-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 444.63, ALogP 4.05, HBA 7, HBD 4, PSA 86.28, QED 0.44
Compound (SMILES): Cc1noc(-c2ccc3nc(Nc4cc([C@@H](C)N5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)n1
InChIKey: SYMILEXMAHCATG-CQSZACIVSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant full length human N-terminal His-tagged TBK1 using biotin-labelled Ahx-GDEDFSSFAEPG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 30 mins in presence of 10 uM of ATP by TR-FRET assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 514.51, ALogP 4.22, HBA 8, HBD 2, PSA 116.07, QED 0.39
Compound (SMILES): O=C1NCCc2cc(-c3c[nH]c4ncc(-c5ccc(S(=O)(=O)NC6CC6)cc5)cc34)ccc21
InChIKey: HTSMDKPRBZATKR-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 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 458.54, ALogP 3.62, HBA 4, HBD 3, PSA 103.95, QED 0.42
Compound (SMILES): Cc1cccn2c(=O)cc(CSc3nnc(NC(=O)Nc4cccc(C(F)(F)F)c4)s3)nc12
InChIKey: ZNOVPQNCMKYIIO-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human full length TRKA expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 221.6 nM (pChEMBL 6.650000095367432)
Descriptors: MW 492.51, ALogP 4.81, HBA 8, HBD 2, PSA 101.28, QED 0.31
Compound (SMILES): CN(CCN(C)C(=O)n1cccn1)Cc1ccc(OCc2ccccc2)cc1
InChIKey: JZCSJUKKBQNHDL-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of FP-rhodamine probe binding to MGLL in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 378.48, ALogP 3.49, HBA 5, HBD 0, PSA 50.6, QED 0.6
Compound (SMILES): COCCS(=O)(=O)Nc1cc(-c2cc3c(c(OC[C@H]4CN(CC(C)(C)O)CCO4)c2)COC3)cnc1OC
InChIKey: ORYFQMZJJLEVHU-OAQYLSRUSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110delta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 551.66, ALogP 2.03, HBA 10, HBD 2, PSA 128.68, QED 0.4