lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccc(C(c2ccccc2)c2ccc3ccccc3c2)s1)C(=O)O
InChIKey: WXMSVHMQMVYHIZ-XADRRFQNSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Antagonist activity at C3a receptor in human MDM cells assessed as inhibition of C3a-induced intracellular calcium release preincubated for 30 mins followed by C3a addition and measured at 1 sec interval for => 200 secs by Fluo-3 AM dye-based FLIPR assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 500.62, ALogP 4.53, HBA 4, HBD 5, PSA 128.3, QED 0.12
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2Cl)ccc1Oc1cnc(Cl)nc1
InChIKey: KKCBSZIDJRINOB-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 = 2528 nM (pChEMBL 5.599999904632568)
Descriptors: MW 453.31, ALogP 3.4, HBA 6, HBD 2, PSA 124.27, QED 0.55
Compound (SMILES): Cc1cccc(COc2ccc(NC(=O)c3ccncc3)cc2-n2cnnn2)c1
InChIKey: OXYGDTQBSJNXNR-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 10 mins followed by substrate addition measured at first 2 mins by spectrophotometric analysis
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 386.42, ALogP 3.2, HBA 7, HBD 1, PSA 94.82, QED 0.55
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)C(C)C
InChIKey: BYQIWABEGOUKCK-UTYKDCIMSA-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 = 664 nM (pChEMBL 6.179999828338623)
Descriptors: MW 1733.06
Compound (SMILES): CN(Cc1cccc(-c2ccncc2)c1)C(=O)C=C1CCN(C#N)C1
InChIKey: XSHDNCVIWDMHQZ-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 332.41, ALogP 2.82, HBA 4, HBD 0, PSA 60.23, QED 0.64
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)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](CO)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: XAZBYEAAOQKUGN-PBAQNTKPSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 2591.95
Compound (SMILES): c1cc(NNc2ccncc2)ccn1
InChIKey: OFMNXXZKHSYCMQ-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate by FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 186.22, ALogP 1.92, HBA 4, HBD 2, PSA 49.84, QED 0.72
Compound (SMILES): CC(=O)N[C@H]1[C@H](Oc2ccccc2-c2cccc(C(=O)N(C)C)c2)O[C@H](CO)[C@H](O)[C@@H]1O
InChIKey: HRVSEUBFSBJASE-ZFVIQDPVSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Inhibition of Escherichia coli C-terminal 6x-His-tagged biotinylated FmlH lectin domain expressed in Escherichia coli periplasm assessed as reduction in binding to desialylated bovine submaxillary mucin after 1 hr by ELISA
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 444.48, ALogP 0.38, HBA 7, HBD 4, PSA 128.56, QED 0.51
Compound (SMILES): Cc1cc([C@@H]2C[C@@H]3CC[C@H]2C3)n(O)c(=O)c1.NCCO
InChIKey: OIWZMFRAWARYEC-QJQMQQLTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG stably expressed in CHO cells at -80 mV by automated Qpatch electrophysiological assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 219.28, ALogP 2.3, HBA 3, HBD 1, PSA 42.23, QED 0.74
Compound (SMILES): O=c1[nH]c2cc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)ccc2c(=O)n1O
InChIKey: SCZNWECTYWGASJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H activity expressed in Escherichia coli using 32P-labeled template 31Trna RNA and DNA oligonucleotide 21P
Measurement: IC50 = 5330 nM (pChEMBL 5.269999980926514)
Descriptors: MW 401.32, ALogP 1.75, HBA 6, HBD 3, PSA 121.26, QED 0.58
Compound (SMILES): C[C@]1(c2ccc(Cl)cc2Cl)OC[C@@H](COc2ccc(N3CCN(c4ccc(NC(=O)c5ccccc5O)cc4)CC3)cc2)O1
InChIKey: PDECSLMLDDIEBN-MYVCOICNSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of smo-mediated hedgehog signaling pathway in mouse ASZ001 cells assessed as decrease in Gli1 mRNA expression after 48 hrs by qPCR method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 634.56, ALogP 6.95, HBA 7, HBD 2, PSA 83.5, QED 0.22
Compound (SMILES): CC(C)(C)c1ccc(-c2nc(C(=O)NCC3CCNCC3)sc2-c2ccc(C(C)(C)C)cc2)cc1
InChIKey: JVNAGROVVXOLAA-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant human GST-tagged p300 HAT domain (1195 to 1673 residues) expressed in Escherichia coli BL21 codon plus cells using Histone H3 peptide (1 to 21) and [3H]acetyl-CoA as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 mins by scintillation counting method
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 489.73, ALogP 6.8, HBA 4, HBD 2, PSA 54.02, QED 0.41
Compound (SMILES): Cc1c(-c2ccc3[nH]ccc3c2)ccc2c1CCNC2=O
InChIKey: CVMCCIUJSPKJJF-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of human PARP10 catalytic domain assessed as reduction in MARylation of His6-tagged SRPK2 substrate after 60 mins in presence of NAD+ by chemifluorescence assay
Measurement: IC50 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 276.34, ALogP 3.43, HBA 1, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): Cc1ccc2c(c1)C(=O)Nc1cccc(n1)-c1nncn1CCCCO2
InChIKey: VARAJTFYIRTKBZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of recombinant V5-tagged ASK1 (unknown origin) expressed in HEK293 cells assessed as reduction in ASK1 autophosphorylation at T838 residue after 1 hr by MSD assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 349.39, ALogP 3.07, HBA 6, HBD 1, PSA 81.93, QED 0.67
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)Cc1ccc(O)cc1)C(C)C)C(C)C
InChIKey: PWJPQLIJGWPSAO-DXXGFYLYSA-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 5.301000118255615)
Descriptors: MW 2461.9
Compound (SMILES): CNCCOc1cc(COc2ccccc2)on1.Cl
InChIKey: NUZZKINCLIHVQA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay
Measurement: Ki = 80.8 nM (pChEMBL 7.090000152587891)
Descriptors: MW 248.28, ALogP 1.85, HBA 5, HBD 1, PSA 56.52, QED 0.76
Compound (SMILES): OB1Oc2ccc3ccc(O)cc3c2C=C1c1cc(O)cc(O)c1
InChIKey: ISGXHEMGDSFYQH-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-induced aggregation of amyloid beta (1 to 42) (unknown origin) after 48 hrs by thioflavin T-based fluorescence method
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 320.11
Compound (SMILES): N#Cc1ccc(N2CCC(Oc3ccc(F)cc3F)CC2)c(NC(=O)c2ccc(O)nn2)c1
InChIKey: XKVFKVBSXSFODW-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 451.43, ALogP 3.63, HBA 7, HBD 2, PSA 111.37, QED 0.61
Compound (SMILES): NC(=O)c1cccc(C(=O)NC(C(=O)NO)c2ccc(-c3cc(F)c(F)c(F)c3)cc2)c1
InChIKey: SHXWHFXOPYSVOB-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 = 71.2 nM (pChEMBL 7.150000095367432)
Descriptors: MW 443.38, ALogP 2.85, HBA 4, HBD 4, PSA 121.52, QED 0.27
Compound (SMILES): COc1ccc(COCC(O)C[SeH])cc1
InChIKey: FEWSNGJCDCXAGA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 275.21
Compound (SMILES): C=C(c1ccccc1)[C@@]12CC[C@@H](OS(N)(=O)=O)[C@@H]1CC(CCCCCC)=C2c1ccccc1
InChIKey: TUITYPXKFZGOFR-REUBFRLUSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Agonist activity at human full length LRH1 transfected in human HeLa cells incubated for 24 hrs by renilla luciferase reporter gene assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 465.66, ALogP 6.51, HBA 3, HBD 1, PSA 69.39, QED 0.41
Compound (SMILES): CC(=O)NCc1cc(Cl)ccc1-n1c(C)nnc1C
InChIKey: HQUQIZCPRFKLBL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETDB1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15047
Assay: Binding affinity to N-terminally biotinylated human SETDB1 Tudor domain (197 to 403 residues) expressed in Escherichia coli BL21(DE3)-pRARE2 cells by SPR analysis
Measurement: Kd = 2500000 nM (pChEMBL 2.5999999046325684)
Descriptors: MW 278.74, ALogP 2.17, HBA 4, HBD 1, PSA 59.81, QED 0.94
Compound (SMILES): Cc1ccc(-c2cnc3[nH]cc(NC(=O)c4cccnc4)c3c2)cc1
InChIKey: OAHJKXSYPKSFRP-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Binding affinity to wild type DNA-tagged human AAK1 (G25 to L333 residues) expressed in bacterial expression system by quantitative PCR based KINOMEscan assay
Measurement: Kd = 53.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 328.38, ALogP 4.19, HBA 3, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): OCCc1cccc(Nc2cc(-c3cccc(Cl)c3)nc3c2CCC3)c1
InChIKey: ZQBBCONWIOAVGQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human His6-tagged PDE4B1 UCR1 S133D mutant expressed in baculovirus infected Sf9 insect cells using cAMP as substrate preincubated for 5 to 10 mins followed by substrate addition and measured for 10 mins by yeast myokinase/pyruvate kinase/lactate dehydrogenase-coupled fluorescence assay
Measurement: IC50 = 1419 nM (pChEMBL 5.849999904632568)
Descriptors: MW 364.88, ALogP 5.17, HBA 3, HBD 2, PSA 45.15, QED 0.66
Compound (SMILES): C[C@@H]1CC(c2cnc3c(C#N)nn([C@H](C)c4ccc(Cl)cc4Cl)c3n2)=CC[C@@H]1N1CCC[C@H]1CN
InChIKey: KTQMBKPWYIUHEO-NLFPWZOASA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in rat chem-5 cells assessed as inhibition of CCL22-induced calcium flux measured at 2.5 secs time interval for 45 secs by fluorescence assay
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 510.47, ALogP 5.22, HBA 7, HBD 1, PSA 96.65, QED 0.51
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2nnc(-c3ccccc3)n2)cc1
InChIKey: OXSOPRHRVQMPBS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate after 60 mins by fluorescence-based HPLC analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 406.53, ALogP 4.89, HBA 6, HBD 0, PSA 69.9, QED 0.38
Compound (SMILES): CCOc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1
InChIKey: BDZFTVOWGRMIDN-LFYBBSHMSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK II BCRP cells assessed as effect on pheophorbide A accumulation after 120 mins by flow cytometric analysis
Measurement: IC50 = 6440 nM (pChEMBL 5.190000057220459)
Descriptors: MW 268.31, ALogP 3.69, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c3ccccc23)cc1
InChIKey: GZXYXCXYJCTIEP-MHZLTWQESA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Displacement of FITC-LDEETGEFL-NH2 from human KEAP1 Kelch domain (322 to 609 residues) measured after 30 mins by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 515.59, ALogP 5.24, HBA 5, HBD 4, PSA 120.52, QED 0.21
Compound (SMILES): NS(=O)(=O)CC(=O)NCCSc1nonc1/C(=N/O)Nc1ccc(F)c(C(F)F)c1
InChIKey: DBZZRNAHXDSIJH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human N-terminal GST-tagged IDO1 expressed in Escherichia coli Rosetta(DE3) pLysS using L-tryptophan as substrate measured after 1 hr by fluorescence assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 468.44, ALogP 0.89, HBA 9, HBD 4, PSA 172.8, QED 0.1
Compound (SMILES): O=C(/C=C/c1cccnc1)NCCCc1ccc(CN(CCc2c[nH]c3ccccc23)Cc2ccccc2)cc1
InChIKey: QLTOLIVCQHYSEZ-VHEBQXMUSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant NAMPT (unknown origin) using nicotinamide as substrate measured every 5 mins for 30 mins in presence of recombinant NMNAT1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 528.7, ALogP 6.57, HBA 3, HBD 2, PSA 61.02, QED 0.13
Compound (SMILES): CC(C)Nc1nc2c(nc1N1CCC(Oc3ccc(F)cc3F)CC1)CN(CCF)CC2.O=C(O)C(F)(F)F
InChIKey: OFIAAPZEMJRQRT-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 in presence of 300 uM IBMX by Perkin Elmer Lance HTRF Ultrac-AMP assay
Measurement: IC50 = 69200 nM (pChEMBL 4.159999847412109)
Descriptors: MW 449.52, ALogP 3.95, HBA 6, HBD 1, PSA 53.52, QED 0.69
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: UIUXUNGJOOABDN-LYAMQYBXSA-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 = 3249 nM (pChEMBL 5.489999771118164)
Descriptors: MW 2842.51
Compound (SMILES): C[C@@H]1OCC2(CCN(c3nc4[nH]nc(-c5cccc(Cl)c5Cl)c4c(=O)n3C)CC2)[C@@H]1N
InChIKey: AJNXRYLTABACFI-APPDUMDISA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human 6His-tagged SHP2 (1 to 525 residues) expressed in Escherichia coli BL21 Star (DE3) using DiFMUP as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 463.37, ALogP 2.96, HBA 7, HBD 2, PSA 102.06, QED 0.61
Compound (SMILES): CN(C)CC(=O)Nc1ccc(-n2c(=O)ccc3oc4ccc(-c5ccc(O)cc5)cc4c32)cc1
InChIKey: IRJAIHMPYBIVTD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by ADP-gloassay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 453.5, ALogP 4.61, HBA 6, HBD 2, PSA 87.71, QED 0.41
Compound (SMILES): O=C(c1cc2ccc(Cl)cc2[nH]1)N1CCN(CCOc2cccnc2)CC1
InChIKey: BQOOCNJGXJVXRO-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 384.87, ALogP 3.05, HBA 4, HBD 1, PSA 61.46, QED 0.73
Compound (SMILES): COc1ccc(-c2nn(-c3cccc(NC(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3)cc2-c2ccncc2)cc1Cl
InChIKey: BTGFNPRJWOYRQL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha using MBP as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 616.95, ALogP 8.55, HBA 5, HBD 1, PSA 69.04, QED 0.19
Compound (SMILES): CNc1nc(Nc2cnc(C#N)c(OC3CCCNC3)c2)ncc1-c1ccc(C(=O)OC)s1
InChIKey: ISWRRJSMALZIJO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant human N-terminal GST-tagged CHK1 (M1 to T476 residues) expressed in baculovirus infected insect cells using biotin-labelled STK substrate-1 as substrate incubated for 60 mins by HTRF assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 465.54, ALogP 3.17, HBA 11, HBD 3, PSA 134.08, QED 0.45
Compound (SMILES): Cc1cccc(-c2ncn(CC(F)F)c2-c2ccc3ncc(C(N)=O)n3c2)n1
InChIKey: IRFYJXPFDRTUSQ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of His-tagged TGFBR1 kinase domain T204D mutant (unknown origin) incubated for 1 hr by HTRF analysis
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 382.37, ALogP 2.93, HBA 6, HBD 1, PSA 91.1, QED 0.57
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O)C(C)C
InChIKey: VNKNBXUBKGIZCN-NKOIZVJMSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 1509.74
Compound (SMILES): Cc1c(C(=O)NCc2ncccc2F)ncn1CCNCCc1nc2ccccc2[nH]1
InChIKey: BZEXUPCNANUOSL-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 421.48, ALogP 2.36, HBA 6, HBD 3, PSA 100.52, QED 0.36
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(COc2cccc(CO)c2)cc1
InChIKey: IGGHIUJLLYOVNI-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR (unknown origin) expressed in HepG2 cells co-expressing pSG5RXR/pGL4.70 after 24 hrs post transfection by luciferase reporter gene assay
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 498.41, ALogP 7.42, HBA 5, HBD 1, PSA 64.72, QED 0.26
Compound (SMILES): N#CCC(=O)Nc1cc(-c2ccc(Cl)c(Cl)c2)cs1
InChIKey: KAKHSXDCTSKUFU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Activation of full length human 6His-tagged c-Abl expressed in baculovirus expression system using abltide as substrate after 2 hrs by IMAP assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 311.19, ALogP 4.57, HBA 3, HBD 1, PSA 52.89, QED 0.9
Compound (SMILES): Cc1cnc(NC(=O)CCCOc2ccc(Cl)cc2)s1
InChIKey: ZKOQBJUDCDSYRZ-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harboring LTR driven CBR reporter co-expressing CMV driven CBG reporter assessed as LTR-driven gene expression incubated for 48 hr using Chroma-Glo substrate by luciferase dual reporter cellular assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 310.81, ALogP 3.9, HBA 4, HBD 1, PSA 51.22, QED 0.82
Compound (SMILES): CC(C)(C)c1cc(C(c2ccccn2)N2CCOCC2)cc(C(C)(C)C)c1
InChIKey: BUIDABRHQGPDPS-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of N-terminal 6-His-tagged IDH1 R132H mutant (unknown origin) expressed in Escherichia coli BL21 cells using alpha-KG as substrate in presence of NADPH incubated for 40 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 366.55, ALogP 5.1, HBA 3, HBD 0, PSA 25.36, QED 0.76
Compound (SMILES): O=C1N(CCS(=O)(=O)c2ccccc2)Cc2ccccc2[C@@H]2OC(c3ccccc3)=C[C@]12Cc1ccccc1
InChIKey: DWFYFQFRHJKOGD-WEZIJMHWSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of Myc (unknown origin) expressed in HEK293T cells incubated for 16 hrs by firefly/renilla luciferase reporter gene assay
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 535.67, ALogP 5.84, HBA 4, HBD 0, PSA 63.68, QED 0.3
Compound (SMILES): COc1ccc(CCCOC(=O)N(c2ccccc2)C2CN3CCC2CC3)cc1F
InChIKey: WQEUCWAEHCWTPL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 AChR expressed in CHO cell membranes after 1 to 2 hrs by liquid scintillation spectrometry method
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 412.51, ALogP 4.5, HBA 4, HBD 0, PSA 42.01, QED 0.63
Compound (SMILES): CCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)CCCCC)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1
InChIKey: APLCFYLWDYYSQU-OZLWEJCLSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7 replicon cells assessed as reduction in subgenomic viral RNA replication treated for 2 days followed by compound washout and subsequent compound dosing measured after 1 day by SEAP reporter gene assay
Measurement: EC50 = 2.37 nM (pChEMBL 8.619999885559082)
Descriptors: MW 921.25, ALogP 11.8, HBA 8, HBD 2, PSA 124.6, QED 0.08
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)n(C)c(=O)c3cnc(Nc4ccccc4OC)nc32)c1
InChIKey: OEDCRKIYVXCDSK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by ELISA
Measurement: IC50 = 996 nM (pChEMBL 6)
Descriptors: MW 444.45, ALogP 2.36, HBA 9, HBD 2, PSA 120.14, QED 0.44
Compound (SMILES): COc1ccc(OCCN2CCN(C(=O)c3cc4cnccc4[nH]3)CC2)cc1
InChIKey: XVJBBDPXCJMUFL-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 = 576 nM (pChEMBL 6.239999771118164)
Descriptors: MW 380.45, ALogP 2.41, HBA 5, HBD 1, PSA 70.69, QED 0.71
Compound (SMILES): COc1cc(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)c2cc3cc(Cl)ccc3[nH]2)cc(C(F)(F)F)c1
InChIKey: BGHIDEKWEGCINK-GCRSFRQPSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal fluorescein-labeled human TCF4 (7 to 51 residues) binding to wild-type C-terminal His6-tagged beta-catenin (138 to 781 residues) expressed in Escherichia coli BL21 DE3 measured after 2.5 hrs by fluorescence polarization assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 810.18, ALogP 5.29, HBA 7, HBD 7, PSA 216.02, QED 0.07
Compound (SMILES): Cc1ccc(C(=O)Nc2c(C(=O)NC3CCCC3)[nH]c3ccc(C)cc23)cc1
InChIKey: OGRSNEFWEINPMM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2AR expressed in CHO cells after 90 mins by radioligand binding assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 375.47, ALogP 4.71, HBA 2, HBD 3, PSA 73.99, QED 0.62
Compound (SMILES): O=C(NNS(=O)(=O)c1ccc2ccccc2c1)c1cccc(F)c1F
InChIKey: CZAVTENZZQJZMH-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 362.36, ALogP 2.74, HBA 3, HBD 2, PSA 75.27, QED 0.7
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)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](Cc1ccccc1)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: LBFYETBWSOUJKO-LXBGSQKUSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 2694.13
Compound (SMILES): CCCNC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CSCN1C(=O)[C@@H]1CSCCCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@@H](Cc2cccs2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: JTTSTAXQEWUOEM-FPWPIVABSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human V1B receptor expressed in HEK293 cells measured after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 1049.74
Compound (SMILES): Cc1ccc2c(=O)[nH]c3c(C)cc(O)c(-c4ccc([C@@H](C)N(C)C)cc4)c3c2c1
InChIKey: GKRJEKYPYKMFPJ-MRXNPFEDSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of human TOPK using MBP as substrate after 2 hrs in presence of [gamma-33P]-ATP by filter-binding method
Measurement: IC50 = 20.88 nM (pChEMBL 7.679999828338623)
Descriptors: MW 386.5, ALogP 5.29, HBA 3, HBD 2, PSA 56.33, QED 0.47
Compound (SMILES): CNC(=O)c1cccc(-c2ccc3nc(-c4ccc(Cl)cc4)cn3c2)c1
InChIKey: QVGOFQSRONWZFN-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 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 361.83, ALogP 4.68, HBA 3, HBD 1, PSA 46.4, QED 0.58
Compound (SMILES): COc1cc(N2CCC(N3CCOCC3)CC2)ccc1Nc1cc(N2CCC[C@H](C(=O)NCc3ccc(OC(F)(F)F)cc3)C2)ccn1
InChIKey: KZDFKXHSGQQXNG-SANMLTNESA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of recombinant human N-terminal GST-tagged ROS1 (catalytic domain 1883 - 2347 residues) expressed in baculovirus system assessed as decrease in substrate phosphorylation using TK peptide as substrate preincubated with enzyme for 30 mins followed by substrate addition by HTRF method
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 668.76, ALogP 5.57, HBA 9, HBD 2, PSA 91.43, QED 0.29
Compound (SMILES): CN(C)S(=O)(=O)NCC(N)(CCCCB(O)O)C(=O)O
InChIKey: BNTUWTZKJUXSEE-UHFFFAOYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of recombinant human arginase 1 using L-arginine as substrate measured after 60 mins in presence of manganese chloride by o-phthaldialdehyde/primaquine diphosphate reagent based colorimetric assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 311.17
Compound (SMILES): CC(=O)N1N=C(c2cccc(OS(N)(=O)=O)c2)CC1c1ccccc1Cl
InChIKey: NGGXDQCJATZIPA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibitory constant incubated for 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 939.5 nM (pChEMBL 6.03000020980835)
Descriptors: MW 393.85, ALogP 2.62, HBA 5, HBD 1, PSA 102.06, QED 0.86
Compound (SMILES): CCN(CC)Cc1ccc(/C=C/C(=O)c2ccc(OC)c(OC)c2)cc1O
InChIKey: FDFAANVTJYONPP-DHZHZOJOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 369.46, ALogP 4.15, HBA 5, HBD 1, PSA 59, QED 0.53
Compound (SMILES): CCCc1ccc(OCC(=O)N(CC(=O)Nc2ccc(C(F)(F)F)cc2)C(C)C)cc1
InChIKey: GHYWBKPKEVTUJI-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human chymotrypsin-like activity of 20S constitutive proteasome using Suc-LLVY-AMC as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 922 nM (pChEMBL 6.039999961853027)
Descriptors: MW 436.47, ALogP 4.91, HBA 3, HBD 1, PSA 58.64, QED 0.61
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)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](CC(C)C)C(N)=O
InChIKey: FYEMQIZMXALOAD-BIYTZFEWSA-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 2660.11
Compound (SMILES): CCc1ccc(-n2cc(CNC(=O)C(=O)c3cc4ccccc4[nH]3)nn2)cc1
InChIKey: BZQGZEQWQDVATR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 using arachidonic acid as substrate pretreated for 5 mins followed by substrate addition and measured after 20 mins by colorimetric assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 373.42, ALogP 2.81, HBA 5, HBD 2, PSA 92.67, QED 0.4
Compound (SMILES): N=C1NC(=O)/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)S1
InChIKey: ZTDVAFBPHUYMFS-KPKJPENVSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human GSK-3alpha S449A mutant (2 to end residues) using phospho GS2 peptide as substrate after 40 mins in presence of [gamma-33ATP] by scintillation counting method
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 315.31, ALogP 2.99, HBA 6, HBD 2, PSA 109.23, QED 0.51
Compound (SMILES): C=CCCn1cc(-c2cc(C(=O)N3CCOCC3)c3c(c2)ncn3C)c2cc[nH]c2c1=O
InChIKey: WZSQCCTZFYLIKW-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of recombinant His-tagged TAF1 bromodomain 1 (unknown origin) after 10 mins by TR-FRET assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 431.5, ALogP 2.93, HBA 6, HBD 1, PSA 85.15, QED 0.49
Compound (SMILES): Cc1nc(-c2nc3ccccn3c2NCCN2CCOCC2)c[nH]1
InChIKey: CJGJBVCVUBLOMK-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: Inhibition of recombinant TRIM33 PHD bromodomain (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 27770 nM (pChEMBL 4.559999942779541)
Descriptors: MW 326.4, ALogP 1.78, HBA 6, HBD 2, PSA 70.48, QED 0.75
Compound (SMILES): Nc1ncc(-c2ccc(F)cc2)cc1/N=C/c1ccnc(NC(=O)C2CC2)c1
InChIKey: BPJKLHBPYCJRGZ-OPEKNORGSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition by caliper assay
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 375.41, ALogP 3.96, HBA 5, HBD 2, PSA 93.26, QED 0.66
Compound (SMILES): O=S(=O)(Nc1ccc(F)cn1)c1cc2c(cc1F)[C@@H](N1CC[C@H](C(F)(F)F)C[C@@H]1c1ccc(F)cc1)CCO2
InChIKey: IIMGXIKMMXZJRR-WQTXXOFMSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Displacement of [3H]GX-545 from full length human Nav1.7 VSD4 domain expressed in HEK cell membranes measured after 20 hrs by liquid scintillation counting method
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 571.54, ALogP 6.14, HBA 5, HBD 1, PSA 71.53, QED 0.37
Compound (SMILES): COc1ccc(-n2cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn2)cc1
InChIKey: PQHDXFBZUNFPHC-HNNXBMFYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsomal APN using L-Leu-p-nitroanilide as substrate after 30 mins
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 376.42, ALogP 1, HBA 7, HBD 4, PSA 130.4, QED 0.4
Compound (SMILES): COC(=O)c1ccc(CS(=O)(=O)Nc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3F)cc2)cc1
InChIKey: TTYJSEXJXBHJKM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-fused RORgamma LBD (unknown origin) expressed in 293T cells measured after 24 hrs by dual-luciferase reporter gene assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 565.46, ALogP 5.53, HBA 5, HBD 2, PSA 92.7, QED 0.29
Compound (SMILES): O=C(Nc1ccc(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)c1cc(Cl)ccc1F
InChIKey: SGCLBPLKZIPAKQ-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition of human TLR8 expressed in HEK293 cells assessed as reduction in R848-induced NFkappaB production incubated for 16 hrs by quanti-blue SEAP assay
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 477.76, ALogP 7.56, HBA 2, HBD 1, PSA 38.33, QED 0.39
Compound (SMILES): COc1ccc([C@H]2c3cccc(c3O)NC(=O)/C(C)=C/C=C\[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@@H](OC)[C@@H](OC)C[C@@H]2C)cc1
InChIKey: BCYYXUYECZFJDC-JYVZLIHVSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of fluorescent labelled-VER00051001 from N-terminal ATP-binding site of human recombinant HSP90A expressed in Escherichia coli measured after 48 hrs by fluorescence polarization assay
Measurement: IC50 = 97.11 nM (pChEMBL 7.010000228881836)
Descriptors: MW 636.79, ALogP 6.1, HBA 8, HBD 3, PSA 138.57, QED 0.26
Compound (SMILES): CS(=O)(=O)c1cc(Cl)cc(NS(=O)(=O)c2cc(Br)cc(Cl)c2O)c1O
InChIKey: DMNYWAGZZMQKRG-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 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 491.17, ALogP 3.37, HBA 6, HBD 3, PSA 120.77, QED 0.56
Compound (SMILES): Cn1c(-c2ccccc2)ncc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)c1=O
InChIKey: VUNUUQRCYMXJTA-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 541.56, ALogP 4.9, HBA 7, HBD 1, PSA 100.25, QED 0.37
Compound (SMILES): Cc1cc(CNc2cccc(C(=O)O)c2)ccc1OCc1ccc(Cl)cc1
InChIKey: QROCKZAFNMVPHV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in nonhuman mammalian cells assessed as increase in receptor transcriptional activity incubated for 22 to 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 381.86, ALogP 5.54, HBA 3, HBD 2, PSA 58.56, QED 0.56
Compound (SMILES): CCCOc1ccc(NC(=O)[C@@H]2CCCN2C(C)=O)cc1-c1nc(CC)c(CC)c(=O)[nH]1
InChIKey: JKYNMDOMOBVQSF-FQEVSTJZSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of N-terminal GST-tagged human PDE5A1 expressed in baculovirus infected sf9 cells using [3H]cGMP as substrate measured after 30 mins by scintillation proximity assay
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 440.54, ALogP 3.3, HBA 5, HBD 2, PSA 104.39, QED 0.66
Compound (SMILES): Oc1c(C(c2cccs2)N2CCOCC2)cc(Cl)c2cccnc12
InChIKey: FWVVEWDVWDDJEG-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 360.87, ALogP 4.08, HBA 5, HBD 1, PSA 45.59, QED 0.76
Compound (SMILES): O=c1nc(SCc2ccc3nonc3c2)nc(SCc2cccc(Cl)c2)[nH]1
InChIKey: QZUYZEMBZXXSFL-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2alpha using supercoiled pNO1 plasmid as substrate after 30 mins by HTS assay
Measurement: IC50 = 55300 nM (pChEMBL 4.260000228881836)
Descriptors: MW 417.9, ALogP 3.94, HBA 8, HBD 1, PSA 97.56, QED 0.47
Compound (SMILES): CC1(c2ccc(S(N)(=O)=O)cc2)NC(=O)N(CC(=O)c2cccnc2)C1=O
InChIKey: JKTYEZNCKAYQRE-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 388.4, ALogP 0.38, HBA 6, HBD 2, PSA 139.53, QED 0.56
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)N/N=C/c4cn(-c5cccc(F)c5)nn4)cc3)c2cc1OC
InChIKey: FFZLHHSCAPHRBD-FJEPWZHXSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using peptide as substrate preincubated with enzyme for 10 mins followed by substrate addition further incubated for 1 hr by mobility shift assay
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 527.52, ALogP 4.92, HBA 9, HBD 2, PSA 124.78, QED 0.22
Compound (SMILES): Oc1ccc(-c2ccc3c(-c4cnn(C5CCNCC5)c4)n[nH]c3n2)cc1
InChIKey: LUKMDDZOHOANSJ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using peptide substrate measured after 1 hr by LanthaScreen assay
Measurement: IC50 = 13.76 nM (pChEMBL 7.860000133514404)
Descriptors: MW 360.42, ALogP 3.12, HBA 6, HBD 3, PSA 91.65, QED 0.52
Compound (SMILES): Nc1nc(C(=O)Nc2cc(-c3ccn(C4CCNCC4)n3)ccc2Cl)co1
InChIKey: UVWOZATYDVBOQS-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 386.84, ALogP 2.95, HBA 7, HBD 3, PSA 111, QED 0.64
Compound (SMILES): CC(C)c1[nH]c2ccccc2c1C1CCCN(Cc2ccc(/C=C/C(=O)NO)cc2)C1
InChIKey: QFUVOWCWLWLPLV-BUHFOSPRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of GST-tagged HDAC1 (unknown origin) expressed in insect cells using poly (Glu, Tyr) 4:1 as substrate measured after 15 mins in presence of [gamma-33P]ATP by Topcount method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 417.55, ALogP 5.19, HBA 3, HBD 3, PSA 68.36, QED 0.29
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N3CCN(C(=O)C4(O)CC4)CC3)cc2)c(Cl)c1
InChIKey: BDRSMBBEDKDLAN-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of full length recombinant human FASN using acetyl-CoA/malonyl-CoA as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins in presence of NADPH
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 414.89, ALogP 2.82, HBA 4, HBD 1, PSA 70.08, QED 0.83
Compound (SMILES): Cl.NOC(CCc1ccccc1)c1ccccc1F
InChIKey: DCWOSDQHHDKHBZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) using L-tryptophan as substrate by spectrophotometric method
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 245.3, ALogP 3.39, HBA 2, HBD 1, PSA 35.25, QED 0.82
Compound (SMILES): O=C(c1ccc(-c2cccc(NS(=O)(=O)c3cccnc3)c2)s1)c1cc(F)c(F)c(O)c1F
InChIKey: DUVAJAQBLXNKBJ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as substrate in presence of NAD+ by radio-HPLC analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 490.48, ALogP 4.96, HBA 6, HBD 2, PSA 96.36, QED 0.29
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(SC[C@H](O)CN)nc12
InChIKey: VCYCKELPCQACED-QGZVFWFLSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of His-tagged CDK2/Cyclin-E1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured in presence of [gamma-33P]ATP
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 449.58, ALogP 3.56, HBA 8, HBD 4, PSA 125.63, QED 0.23
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ncn2c1CSc1cc(C(F)(F)F)ccc1-2
InChIKey: FYVCDVOMCFOXPU-SLEUVZQESA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human C-terminal His8-tagged IDH1 R132H mutant expressed in Escherichia coli BL21 assessed as reduction in NADPH consumption using alpha-ketoglutarate as substrate preincubated for 60 mins followed by substrate addition measured for 60 mins in presence of NADPH by diaphorase/resazurin-based assay
Measurement: IC50 = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 508.5, ALogP 5.14, HBA 8, HBD 1, PSA 85.17, QED 0.48
Compound (SMILES): Cc1cc(CNc2cccc(C(=O)O)c2)ccc1OCc1ccc(F)c(F)c1
InChIKey: OQDCFVRKQCCOOB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in nonhuman mammalian cells assessed as increase in receptor transcriptional activity incubated for 22 to 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 383.39, ALogP 5.16, HBA 3, HBD 2, PSA 58.56, QED 0.59
Compound (SMILES): C=CCN1CC#CCN(NC(=O)[C@H](C)N)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: ZIBQBUFAUUCDRK-UYBBICMOSA-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 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 768.92, ALogP 0.35, HBA 8, HBD 8, PSA 236.88, QED 0.11
Compound (SMILES): COc1cc(OC)c(C(=O)/C=C/c2ccccc2)c(O)c1CC=C(C)C
InChIKey: QDSRQILTOUZIGL-ACCUITESSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human MCF7/Dox cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 at 12.5 uM after 48 hrs by MTT assay (Rvb = 51.19 +/- 0.95 microM)
Measurement: IC50 = 20640 nM (pChEMBL 4.679999828338623)
Descriptors: MW 352.43, ALogP 4.81, HBA 4, HBD 1, PSA 55.76, QED 0.44
Compound (SMILES): COc1cc2c(cc1OC)C1=NCCN1C(NC(=O)c1cccnc1)=N2
InChIKey: UFZHZUCJLDSWSY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His-tagged truncated human PI3Kbeta (deltaN 1 to 108 residues) after 2 hrs in presence of [33P]ATP by BetaPlate liquid scintillation counting analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 351.37, ALogP 1.59, HBA 7, HBD 1, PSA 88.41, QED 0.91
Compound (SMILES): C[C@@H]1CN(c2c(Cl)cnc3cc(C(F)(F)F)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIKey: RMOGWAHNOOJAPW-OCCSQVGLSA-N
Target: 7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNU6
Assay: Inhibition of CYP8B1 in human liver microsomes using 7alpha-hydroxy-4-cholesten-3-one as substrate preincubated followed by substrate addition in presence of NADPH and measured after 45 mins by ESI-MS analysis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 546.9, ALogP 5.02, HBA 6, HBD 0, PSA 67.15, QED 0.42
Compound (SMILES): Cl.NCc1cc(OCc2cccc(C(=O)N3CCN(c4ccccc4)CC3)c2)ncn1
InChIKey: AEBQMYBNHKHSBK-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 403.49, ALogP 2.48, HBA 6, HBD 1, PSA 84.58, QED 0.68