lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccccc3Br)C2)cc1
InChIKey: BITDKWNMAVDYRW-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant human CA7 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 438.3, ALogP 2.09, HBA 4, HBD 2, PSA 109.57, QED 0.76
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: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human N-terminal GST-tagged FLT3 (564 to end residues) expressed in sf21 cells using biotin labelled Ahx-GGEEEEYFELVKKKK peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 45 mins in presence of 10 uM of ATP by TR-FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 514.51, ALogP 4.22, HBA 8, HBD 2, PSA 116.07, QED 0.39
Compound (SMILES): Cc1cccc2c1C1=NCCCN1C(=S)S2
InChIKey: DTQBFVCDRLUECE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length N-terminal GST-tagged HDAC6 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 248.38, ALogP 2.84, HBA 3, HBD 0, PSA 15.6, QED 0.66
Compound (SMILES): NC(=O)c1ccn(-c2cccc(OC(=O)NCCCN3CCN(c4ccccc4)CC3)c2)c1
InChIKey: WHJLICHULFVCIM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from human D3 receptor expressed in CHO cells co-expressing Galpha16 incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 447.54, ALogP 2.88, HBA 6, HBD 2, PSA 92.83, QED 0.52
Compound (SMILES): COc1ccccc1CCn1c(=O)c2ccccc2n(Cc2ccc(C(=O)NO)cc2)c1=O
InChIKey: TZMPRXBHGFILQT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 CD2 expressed in Escherichia coli BL21 (RIL) using Boc-Lys (Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 445.48, ALogP 2.58, HBA 7, HBD 2, PSA 102.56, QED 0.34
Compound (SMILES): O[C@H]1[C@H](n2cnc3c(NC(C4CCC4)C4CCC4)ncnc32)[C@H]2C[C@@]2(CCl)[C@H]1O
InChIKey: KVDBXTJKVCKWRR-UZXPACTOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of sigma receptor 1 (unknown origin)
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 417.94, ALogP 2.73, HBA 7, HBD 3, PSA 96.09, QED 0.63
Compound (SMILES): CCNC1=N[C@H]2[C@H](O[C@H](CO)C(F)[C@@H]2O)S1
InChIKey: PMUWLFAMOSIEGD-RYXNKOGWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 250.29, ALogP -0.52, HBA 6, HBD 3, PSA 74.08, QED 0.61
Compound (SMILES): O=C(c1ccccc1)N1CCn2nc(-c3ccccn3)cc2C1
InChIKey: AHBYNFWXQKNQIW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substrate after 10 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 304.35, ALogP 2.6, HBA 4, HBD 0, PSA 51.02, QED 0.73
Compound (SMILES): Cc1nc2ccc(F)cc2nc1-c1cc2nc(N3CC[C@@H](F)C3)cc(NCC(C)(C)O)n2n1.Cl
InChIKey: VBKIYRVUNXGISY-XFULWGLBSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: Inhibition of PDE8A (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.5, ALogP 3.52, HBA 8, HBD 2, PSA 91.47, QED 0.48
Compound (SMILES): COc1ccc(CN2CCC(Nc3nc(Nc4ccc(NC(=O)CCCCCCC(=O)NO)cc4)nc4cc(OC)c(OC)cc34)CC2)cc1
InChIKey: YCEGYFYGGNMXMU-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human DNMT1 using Poly(dI-dC) as substrate incubated for 1 hr in presence of [3H]-SAM by filter binding method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 685.83, ALogP 6.26, HBA 11, HBD 5, PSA 159.2, QED 0.05
Compound (SMILES): Nc1nc2ccc(C(=O)NCCc3cccs3)cc2s1
InChIKey: JQQOSSGHXFZTHS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by CYP450-Glo assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 303.41, ALogP 2.91, HBA 5, HBD 2, PSA 68.01, QED 0.78
Compound (SMILES): COc1cc(CNC(=O)c2ccc3nc(N)sc3c2)cc(OC)c1OC
InChIKey: VSAXNYJAYUJMFU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by CYP450-Glo assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 373.43, ALogP 2.83, HBA 7, HBD 2, PSA 95.7, QED 0.69
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N2
InChIKey: SVSJASXLAQMOSX-XIQIEEFNSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human coagulation factor 12a using Ac-QRFR-pNA as substrate at pH 8 and 298 K measured every 60 secs for 600 secs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1717.65
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(Cc2csc(-c4ccc(Cl)cc4)n2)C3)n(C)c1=O
InChIKey: CDSBRKBGYBCBGI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human A1 receptor expressed in CHO cell membrane by liquid scintillation counting method
Measurement: Ki = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 442.93, ALogP 2.23, HBA 9, HBD 0, PSA 77.95, QED 0.49
Compound (SMILES): NC1=N[C@@H](CC(=O)O)CS1
InChIKey: ANCWBXJZUCHVHL-VKHMYHEASA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Agonist activity at recombinant human GABA-A alpha4beta2gamma2S receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 8511.38 nM (pChEMBL 5.070000171661377)
Descriptors: MW 160.2, ALogP -0.11, HBA 4, HBD 2, PSA 75.68, QED 0.59
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Affinity Biochemical interaction (Competition binding assay (DiscoverX)) EUB0000178b STK3
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCC(O)(c3ccc(Br)cc3)CC2)cc1
InChIKey: ZQLLUFSMXSIJQC-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase-14 catalytic domain assessed as reduction in CO2 hydration after 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 439.33, ALogP 2.22, HBA 4, HBD 2, PSA 100.7, QED 0.77
Compound (SMILES): O=C1NC[C@@H](COc2cc3[nH]c(C(=O)N[C@H](CO)c4ccc(C(=O)O)cc4)cc3cc2Cl)O1
InChIKey: HSLVBDMYOQHSSR-KBXCAEBGSA-N
Target: Malate dehydrogenase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P40925
Assay: Inhibition of recombinant human MDH1 expressed in Escherichia coli using malate as substrate incubated for 30 mins followed by substrate addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.87, ALogP 2.47, HBA 6, HBD 5, PSA 149.98, QED 0.34
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3Cc2ccc(Cl)c(C(F)(F)F)c2)n(C)c1=O
InChIKey: STMYECDZQZYEQH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured over 45 mins by horseradish peroxidase-Amplex Red-coupled fluorometric assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 427.81, ALogP 2.52, HBA 7, HBD 0, PSA 65.06, QED 0.63
Compound (SMILES): COc1ccc(CCOCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1OC
InChIKey: HEPJUELRSNLABC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChe by Ellman's method
Measurement: IC50 = 0.515 nM (pChEMBL 9.289999961853027)
Descriptors: MW 448.61, ALogP 5.97, HBA 5, HBD 1, PSA 52.61, QED 0.35
Compound (SMILES): CC(C)(C)c1cc(NC(=O)CSc2nnnn2-c2ccccc2)n(-c2ccccc2)n1
InChIKey: KZFPHKZQVCYHEZ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of inactive recombinant human His-tagged TrkA expressed in baculovirus expression system preincubated for 20 mins followed by ATP/CSKtide substarte addition further incubated for 2 hrs by caliper microfluidic mobility shift assay
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 433.54, ALogP 3.88, HBA 8, HBD 1, PSA 90.52, QED 0.46
Compound (SMILES): Cc1nnc2n1-c1sc(C#Cc3cnn(C)c3)c(Cc3ccccc3)c1COC2
InChIKey: RPBWYZZANXCAJX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 BD2 (333 to 460 residues) by fluorescence polarization assay
Measurement: IC50 = 66.6 nM (pChEMBL 7.179999828338623)
Descriptors: MW 401.5, ALogP 3.39, HBA 7, HBD 0, PSA 57.76, QED 0.48
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(C(N)=O)c1-c1ccccc1
InChIKey: LFJADBJIIKCZIJ-LBPRGKRZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) at 3 uM using midazolam substrate by LC-MS method
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 427.44, ALogP 3.56, HBA 7, HBD 3, PSA 143.6, QED 0.44
Compound (SMILES): COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(-c4ccc(N5CCNCC5)cc4)n[nH]c3c1)C(=O)N2
InChIKey: CHTYRUHQWURFTA-FIPFOOKPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 465.56, ALogP 4.03, HBA 5, HBD 3, PSA 82.28, QED 0.42
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: VRPFKEQKJXVOEF-VLSRZGDXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Antagonist activity at rat alpha4beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 4290 nM (pChEMBL 5.369999885559082)
Descriptors: MW 3452.96
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(Sc2ccccc2)cc1Cl
InChIKey: XRTYWFQPSHFDQI-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 386.88, ALogP 1.86, HBA 5, HBD 3, PSA 109.49, QED 0.7
Compound (SMILES): NCc1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CCN3CCN(CCC(=O)Nc4ccc(cc4)C[C@@H](NS(=O)(=O)NC4CCCCC4)C(=O)N2)CC3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: YZYLLDBQOGKMNX-BYQQZPSGSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity to human plasmin assessed as slow binding constant in presence of Mes-DArg-Phe-Arg-AMC after 20 mins by Dixon plot analysis
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 816.04, ALogP 2.15, HBA 9, HBD 7, PSA 207.1, QED 0.18
Compound (SMILES): C=CS(=O)(=O)Nc1ccc2c(c1)/C(=C/c1[nH]c(C)c(C(=O)NCCN(CC)CC)c1C)C(=O)N2
InChIKey: OXJJSKDUGJXXAV-RGEXLXHISA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to auto-inhibited form of wild type human N-terminal GST-tagged FLT3 expressed in baculovirus expression
Measurement: Kd = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 485.61, ALogP 3.08, HBA 5, HBD 4, PSA 123.4, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)cc1
InChIKey: LEXSGEGFGNKJNL-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human carbonic anhydrase 6 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 422.51, ALogP 0.64, HBA 5, HBD 3, PSA 138.67, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccccc3Br)C2)cc1
InChIKey: BITDKWNMAVDYRW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human CA9 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 438.3, ALogP 2.09, HBA 4, HBD 2, PSA 109.57, QED 0.76
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: Ribosomal protein S6 kinase alpha-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK32
Assay: Inhibition of recombinant full length human His6-tagged RSK4 expressed in baculovirus infected sf21 cells using biotin labelled Ahx-KKLNRTLSFAEPG 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 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 514.51, ALogP 4.22, HBA 8, HBD 2, PSA 116.07, QED 0.39
Compound (SMILES): Cc1cccc2c1C1=NCCCN1C(=S)S2
InChIKey: DTQBFVCDRLUECE-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant human C-terminal His-tagged N-terminal GST-tagged HDAC7 (518 to end residues) expressed in baculovirus infected Sf9 cells using Boc-Lys(TFA)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 248.38, ALogP 2.84, HBA 3, HBD 0, PSA 15.6, QED 0.66
Compound (SMILES): NC(=O)c1ccn(-c2cccc(OC(=O)NCCCN3CCN(c4ccccc4)CC3)c2)c1
InChIKey: WHJLICHULFVCIM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells incubated for 72 hrs by patch clamp assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 447.54, ALogP 2.88, HBA 6, HBD 2, PSA 92.83, QED 0.52
Compound (SMILES): COc1ccccc1CCn1c(=O)c2ccccc2n(Cc2ccc(C(=O)NO)cc2)c1=O
InChIKey: TZMPRXBHGFILQT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Enzymatic Assay: The IC50 values for aforementioned compounds against HDACs were determined. HDAC 1 to 11 can be assayed by using acetylated AMC-labeled peptide substrate. The Substrate 1, a fluorogenic peptide from p53 residues 379-382 (RHKKAc) is used for all MAC 1 to 11 but HDAC8, which has a substrate II (RHKAcKAc), a fluorogenic diacyl peptide based on residues 179-382 of p53. Compounds were tested in 10-dose 1050 mode in duplicate with 3-fold serial dilution starting at 10 uM.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 445.48, ALogP 2.58, HBA 7, HBD 2, PSA 102.56, QED 0.34
Compound (SMILES): O[C@H]1[C@H](n2cnc3c(NC(C4CCC4)C4CCC4)ncnc32)[C@H]2C[C@@]2(CCl)[C@H]1O
InChIKey: KVDBXTJKVCKWRR-UZXPACTOSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of alpha2a receptor (unknown origin)
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 417.94, ALogP 2.73, HBA 7, HBD 3, PSA 96.09, QED 0.63
Compound (SMILES): CCNC1=N[C@H]2[C@H](O[C@H](CO)C(F)[C@@H]2O)S1
InChIKey: PMUWLFAMOSIEGD-RYXNKOGWSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 250.29, ALogP -0.52, HBA 6, HBD 3, PSA 74.08, QED 0.61
Compound (SMILES): O=C(c1ccccc1)N1CCn2nc(-c3ccccn3)cc2C1
InChIKey: AHBYNFWXQKNQIW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using bufuralol as substrate after 10 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 304.35, ALogP 2.6, HBA 4, HBD 0, PSA 51.02, QED 0.73
Compound (SMILES): Cc1nc2ccc(F)cc2nc1-c1cc2nc(N3CC[C@@H](F)C3)cc(NCC(C)(C)O)n2n1.Cl
InChIKey: VBKIYRVUNXGISY-XFULWGLBSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.5, ALogP 3.52, HBA 8, HBD 2, PSA 91.47, QED 0.48
Compound (SMILES): COc1ccc(CN2CCC(Nc3nc(Nc4ccc(NC(=O)CCCCCCC(=O)NO)cc4)nc4cc(OC)c(OC)cc34)CC2)cc1
InChIKey: YCEGYFYGGNMXMU-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using Arg-His-Lys (Ac)-Lys (Ac) as substrate incubated for 2 hrs by fluorescence assay
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 685.83, ALogP 6.26, HBA 11, HBD 5, PSA 159.2, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N2
InChIKey: SVSJASXLAQMOSX-XIQIEEFNSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of recombinant human chymase expressed in Pichia pastoris X-33 cells assessed as decrease in angiotensin 1 cleavage to angiotensin 2 incubated for 120 mins at 298 K by UPLC-MS analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 1717.65
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(Cc2csc(-c4ccc(Cl)cc4)n2)C3)n(C)c1=O
InChIKey: CDSBRKBGYBCBGI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human A2B receptor expressed in CHO cell membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 442.93, ALogP 2.23, HBA 9, HBD 0, PSA 77.95, QED 0.49
Compound (SMILES): NC1=N[C@@H](CC(=O)O)CS1
InChIKey: ANCWBXJZUCHVHL-VKHMYHEASA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Agonist activity at recombinant human GABA-A alpha5beta2gamma2S receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 160.2, ALogP -0.11, HBA 4, HBD 2, PSA 75.68, QED 0.59
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Affinity Biochemical interaction (Competition binding assay (DiscoverX)) EUB0000178b STK4
Measurement: Kd = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): O=C1NC[C@@H](COc2cc3[nH]c(C(=O)N[C@H](CO)c4ccc(C(=O)O)cc4)cc3cc2Cl)O1
InChIKey: HSLVBDMYOQHSSR-KBXCAEBGSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Mixed type inhibition of PHGDH (unknown origin) using 3-PG as substrate incubated for 20 mins in presence of , PSAT1, PSPH and varying NAD+ by diaphorase and resazurin dye based fluorescence assay
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 473.87, ALogP 2.47, HBA 6, HBD 5, PSA 149.98, QED 0.34
Compound (SMILES): CC(C)(C)c1cc(NC(=O)CSc2nnnn2-c2ccccc2)n(-c2ccccc2)n1
InChIKey: KZFPHKZQVCYHEZ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of activated recombinant human His-tagged TrkA expressed in baculovirus expression system preincubated for 20 mins followed by ATP/CSKtide substarte addition further incubated for 2 hrs by caliper microfluidic mobility shift assay
Measurement: IC50 = 67.1 nM (pChEMBL 7.170000076293945)
Descriptors: MW 433.54, ALogP 3.88, HBA 8, HBD 1, PSA 90.52, QED 0.46
Compound (SMILES): Cc1nnc2n1-c1sc(C#Cc3cnn(C)c3)c(Cc3ccccc3)c1COC2
InChIKey: RPBWYZZANXCAJX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 BD1 (44 to 168 residues) by fluorescence polarization assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 401.5, ALogP 3.39, HBA 7, HBD 0, PSA 57.76, QED 0.48
Compound (SMILES): COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(-c4ccc(N5CCNCC5)cc4)n[nH]c3c1)C(=O)N2
InChIKey: CHTYRUHQWURFTA-FIPFOOKPSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 465.56, ALogP 4.03, HBA 5, HBD 3, PSA 82.28, QED 0.42
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: VRPFKEQKJXVOEF-VLSRZGDXSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Antagonist activity at rat alpha9alpha10 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 3452.96
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(Sc2ccccc2)cc1Cl
InChIKey: XRTYWFQPSHFDQI-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 386.88, ALogP 1.86, HBA 5, HBD 3, PSA 109.49, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)cc1
InChIKey: LEXSGEGFGNKJNL-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 422.51, ALogP 0.64, HBA 5, HBD 3, PSA 138.67, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccccc3Br)C2)cc1
InChIKey: BITDKWNMAVDYRW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human CA12 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 438.3, ALogP 2.09, HBA 4, HBD 2, PSA 109.57, QED 0.76
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 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Inhibition of wild-type human partial length DRAK1 (R32 to E363 residues) expressed in bacterial expression system by Kinomescan method
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 514.51, ALogP 4.22, HBA 8, HBD 2, PSA 116.07, QED 0.39
Compound (SMILES): Cc1cccc2c1C1=NCCCN1C(=S)S2
InChIKey: DTQBFVCDRLUECE-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human full length N-terminal His6/SUMO-tagged HDAC8 expressed in Escherichia coli BL21 DE3 using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 248.38, ALogP 2.84, HBA 3, HBD 0, PSA 15.6, QED 0.66
Compound (SMILES): NC(=O)c1ccn(-c2cccc(OC(=O)NCCCN3CCN(c4ccccc4)CC3)c2)c1
InChIKey: WHJLICHULFVCIM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells incubated for 72 hrs by patch clamp assay
Measurement: IC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 447.54, ALogP 2.88, HBA 6, HBD 2, PSA 92.83, QED 0.52
Compound (SMILES): O[C@H]1[C@H](n2cnc3c(NC(C4CCC4)C4CCC4)ncnc32)[C@H]2C[C@@]2(CCl)[C@H]1O
InChIKey: KVDBXTJKVCKWRR-UZXPACTOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5-N-methyluronamide from mouse A3A adenosine receptor expressed in CHO cell membranes after 60 mins by scintillation proximity assay
Measurement: Ki = 934 nM (pChEMBL 6.03000020980835)
Descriptors: MW 417.94, ALogP 2.73, HBA 7, HBD 3, PSA 96.09, QED 0.63
Compound (SMILES): CCNC1=N[C@H]2[C@H](O[C@H](CO)C(F)[C@@H]2O)S1
InChIKey: PMUWLFAMOSIEGD-RYXNKOGWSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 250.29, ALogP -0.52, HBA 6, HBD 3, PSA 74.08, QED 0.61
Compound (SMILES): O=C(c1ccccc1)N1CCn2nc(-c3ccccn3)cc2C1
InChIKey: AHBYNFWXQKNQIW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 304.35, ALogP 2.6, HBA 4, HBD 0, PSA 51.02, QED 0.73
Compound (SMILES): Cc1nc2ccc(F)cc2nc1-c1cc2nc(N3CC[C@@H](F)C3)cc(NCC(C)(C)O)n2n1.Cl
InChIKey: VBKIYRVUNXGISY-XFULWGLBSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11A (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.5, ALogP 3.52, HBA 8, HBD 2, PSA 91.47, QED 0.48
Compound (SMILES): COc1ccc(CN2CCC(Nc3nc(Nc4ccc(NC(=O)CCCCCCC(=O)NO)cc4)nc4cc(OC)c(OC)cc34)CC2)cc1
InChIKey: YCEGYFYGGNMXMU-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 using Arg-His-Lys-Lys (Ac) as substrate incubated for 2 hrs by fluorescence assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 685.83, ALogP 6.26, HBA 11, HBD 5, PSA 159.2, QED 0.05
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(Cc2csc(-c4ccc(Cl)cc4)n2)C3)n(C)c1=O
InChIKey: CDSBRKBGYBCBGI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human A3 receptor expressed in CHO cell membrane by liquid scintillation counting method relative to control
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 442.93, ALogP 2.23, HBA 9, HBD 0, PSA 77.95, QED 0.49
Compound (SMILES): NC1=N[C@@H](CC(=O)O)CS1
InChIKey: ANCWBXJZUCHVHL-VKHMYHEASA-N
Target: Gamma-aminobutyric acid receptor subunit rho-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24046
Assay: Agonist activity at recombinant human GABA-A rho-1 receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 160.2, ALogP -0.11, HBA 4, HBD 2, PSA 75.68, QED 0.59
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Selectivity interaction (Enzymatic assay) EUB0000178b ABL1
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): O=C1NC[C@@H](COc2cc3[nH]c(C(=O)N[C@H](CO)c4ccc(C(=O)O)cc4)cc3cc2Cl)O1
InChIKey: HSLVBDMYOQHSSR-KBXCAEBGSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of human PHGDH by fluorescence based analysis
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 473.87, ALogP 2.47, HBA 6, HBD 5, PSA 149.98, QED 0.34
Compound (SMILES): CC(C)(C)c1cc(NC(=O)CSc2nnnn2-c2ccccc2)n(-c2ccccc2)n1
InChIKey: KZFPHKZQVCYHEZ-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of inactive recombinant human His-tagged TrkB expressed in baculovirus expression system preincubated for 20 mins followed by ATP/SRCtide substarte addition further incubated for 2 hrs by caliper microfluidic mobility shift assay
Measurement: IC50 = 40.1 nM (pChEMBL 7.400000095367432)
Descriptors: MW 433.54, ALogP 3.88, HBA 8, HBD 1, PSA 90.52, QED 0.46
Compound (SMILES): Cc1nnc2n1-c1sc(C#Cc3cnn(C)c3)c(Cc3ccccc3)c1COC2
InChIKey: RPBWYZZANXCAJX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to human BRD2 BD1 (72 to 205 residues) by fluorescence polarization assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 401.5, ALogP 3.39, HBA 7, HBD 0, PSA 57.76, QED 0.48
Compound (SMILES): COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(-c4ccc(N5CCNCC5)cc4)n[nH]c3c1)C(=O)N2
InChIKey: CHTYRUHQWURFTA-FIPFOOKPSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURKA (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 465.56, ALogP 4.03, HBA 5, HBD 3, PSA 82.28, QED 0.42
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: VRPFKEQKJXVOEF-VLSRZGDXSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Antagonist activity at human alpha9alpha10 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 47.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 3452.96
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(Sc2ccccc2)cc1Cl
InChIKey: XRTYWFQPSHFDQI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalian cell expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 386.88, ALogP 1.86, HBA 5, HBD 3, PSA 109.49, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)cc1
InChIKey: LEXSGEGFGNKJNL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 422.51, ALogP 0.64, HBA 5, HBD 3, PSA 138.67, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccccc3Br)C2)cc1
InChIKey: BITDKWNMAVDYRW-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human CA13 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 438.3, ALogP 2.09, HBA 4, HBD 2, PSA 109.57, QED 0.76
Compound (SMILES): O[C@H]1[C@H](n2cnc3c(NC(C4CCC4)C4CCC4)ncnc32)[C@H]2C[C@@]2(CCl)[C@H]1O
InChIKey: KVDBXTJKVCKWRR-UZXPACTOSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5HT2B receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 417.94, ALogP 2.73, HBA 7, HBD 3, PSA 96.09, QED 0.63
Compound (SMILES): CCNC1=N[C@H]2[C@H](O[C@H](CO)C(F)[C@@H]2O)S1
InChIKey: PMUWLFAMOSIEGD-RYXNKOGWSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin) assessed as CYP3A4 induction
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 250.29, ALogP -0.52, HBA 6, HBD 3, PSA 74.08, QED 0.61
Compound (SMILES): COc1ccc(CN2CCC(Nc3nc(Nc4ccc(NC(=O)CCCCCCC(=O)NO)cc4)nc4cc(OC)c(OC)cc34)CC2)cc1
InChIKey: YCEGYFYGGNMXMU-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using Arg-His-Lys-Lys (Ac) as substrate incubated for 2 hrs by fluorescence assay
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 685.83, ALogP 6.26, HBA 11, HBD 5, PSA 159.2, QED 0.05
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Selectivity interaction (KinomeScan (DiscoverX, competition-binding assay)) EUB0000178b ABL1
Measurement: Kd = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CC(C)(C)c1cc(NC(=O)CSc2nnnn2-c2ccccc2)n(-c2ccccc2)n1
InChIKey: KZFPHKZQVCYHEZ-UHFFFAOYSA-N
Target: Transcription factor NF-E2 45 kDa subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q16621
Assay: Inhibition of activated recombinant human His-tagged TrkB expressed in baculovirus expression system preincubated for 20 mins followed by ATP/SRCtide substarte addition further incubated for 2 hrs by caliper microfluidic mobility shift assay
Measurement: IC50 = 71.2 nM (pChEMBL 7.150000095367432)
Descriptors: MW 433.54, ALogP 3.88, HBA 8, HBD 1, PSA 90.52, QED 0.46
Compound (SMILES): Cc1nnc2n1-c1sc(C#Cc3cnn(C)c3)c(Cc3ccccc3)c1COC2
InChIKey: RPBWYZZANXCAJX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to human BRD2 BD2 (349 to 460 residues) by fluorescence polarization assay
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 401.5, ALogP 3.39, HBA 7, HBD 0, PSA 57.76, QED 0.48
Compound (SMILES): COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(-c4ccc(N5CCNCC5)cc4)n[nH]c3c1)C(=O)N2
InChIKey: CHTYRUHQWURFTA-FIPFOOKPSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB (unknown origin)
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 465.56, ALogP 4.03, HBA 5, HBD 3, PSA 82.28, QED 0.42
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: VRPFKEQKJXVOEF-VLSRZGDXSA-N
Target: Nicotinic acetylcholine receptor alpha1/beta1/epsilon/delta (PROTEIN COMPLEX), Mus musculus
UniProt: P02716
Assay: Antagonist activity at mouse alpha1beta1deltaepsilon nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 3452.96
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(Sc2ccccc2)cc1Cl
InChIKey: XRTYWFQPSHFDQI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 386.88, ALogP 1.86, HBA 5, HBD 3, PSA 109.49, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)cc1
InChIKey: LEXSGEGFGNKJNL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 62.9 nM (pChEMBL 7.199999809265137)
Descriptors: MW 422.51, ALogP 0.64, HBA 5, HBD 3, PSA 138.67, QED 0.58
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 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 438.3, ALogP 2.09, HBA 4, HBD 2, PSA 109.57, QED 0.76
Compound (SMILES): O[C@H]1[C@H](n2cnc3c(NC(C4CCC4)C4CCC4)ncnc32)[C@H]2C[C@@]2(CCl)[C@H]1O
InChIKey: KVDBXTJKVCKWRR-UZXPACTOSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5HT2B receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 417.94, ALogP 2.73, HBA 7, HBD 3, PSA 96.09, QED 0.63
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Selectivity interaction (Enzymatic assay) EUB0000178b ABL1
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CC(C)(C)c1cc(NC(=O)CSc2nnnn2-c2ccccc2)n(-c2ccccc2)n1
InChIKey: KZFPHKZQVCYHEZ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35739
Assay: Inhibition of TrkA in rat PC12 cells assessed as reduction in beta-NGF-induced neurite outgrowth incubated for 7 days by live cell imaging analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.54, ALogP 3.88, HBA 8, HBD 1, PSA 90.52, QED 0.46
Compound (SMILES): Cc1nnc2n1-c1sc(C#Cc3cnn(C)c3)c(Cc3ccccc3)c1COC2
InChIKey: RPBWYZZANXCAJX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to human BRD3 BD1 (24 to 144 residues) by fluorescence polarization assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 401.5, ALogP 3.39, HBA 7, HBD 0, PSA 57.76, QED 0.48
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: VRPFKEQKJXVOEF-VLSRZGDXSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha6/alpha3beta4 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 3452.96
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(Sc2ccccc2)cc1Cl
InChIKey: XRTYWFQPSHFDQI-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 386.88, ALogP 1.86, HBA 5, HBD 3, PSA 109.49, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)cc1
InChIKey: LEXSGEGFGNKJNL-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of human carbonic anhydrase 13 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 422.51, ALogP 0.64, HBA 5, HBD 3, PSA 138.67, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccccc3Br)C2)cc1
InChIKey: BITDKWNMAVDYRW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human CA2 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 438.3, ALogP 2.09, HBA 4, HBD 2, PSA 109.57, QED 0.76
Compound (SMILES): O[C@H]1[C@H](n2cnc3c(NC(C4CCC4)C4CCC4)ncnc32)[C@H]2C[C@@]2(CCl)[C@H]1O
InChIKey: KVDBXTJKVCKWRR-UZXPACTOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 417.94, ALogP 2.73, HBA 7, HBD 3, PSA 96.09, QED 0.63
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Selectivity interaction (KinomeScan (DiscoverX, competition-binding assay)) EUB0000178b ABL1
Measurement: Kd = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): Cc1nnc2n1-c1sc(C#Cc3cnn(C)c3)c(Cc3ccccc3)c1COC2
InChIKey: RPBWYZZANXCAJX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to human BRD3 BD2 (306 to 417 residues) by fluorescence polarization assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 401.5, ALogP 3.39, HBA 7, HBD 0, PSA 57.76, QED 0.48
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: VRPFKEQKJXVOEF-VLSRZGDXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Antagonist activity at rat alpha4beta2 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 3452.96
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(Sc2ccccc2)cc1Cl
InChIKey: XRTYWFQPSHFDQI-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 386.88, ALogP 1.86, HBA 5, HBD 3, PSA 109.49, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccccc3Br)C2)cc1
InChIKey: BITDKWNMAVDYRW-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human CA4 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.089 nM (pChEMBL 10.050000190734863)
Descriptors: MW 438.3, ALogP 2.09, HBA 4, HBD 2, PSA 109.57, QED 0.76
Compound (SMILES): O[C@H]1[C@H](n2cnc3c(NC(C4CCC4)C4CCC4)ncnc32)[C@H]2C[C@@]2(CCl)[C@H]1O
InChIKey: KVDBXTJKVCKWRR-UZXPACTOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 417.94, ALogP 2.73, HBA 7, HBD 3, PSA 96.09, QED 0.63
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Selectivity interaction (Enzymatic assay) EUB0000178b ABL1
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): Cc1nnc2n1-c1sc(C#Cc3cnn(C)c3)c(Cc3ccccc3)c1COC2
InChIKey: RPBWYZZANXCAJX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 BD2 (333 to 460 residues) by fluorescence polarization assay
Measurement: Ki = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 401.5, ALogP 3.39, HBA 7, HBD 0, PSA 57.76, QED 0.48