lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](Nc1nc2c(cnn2C2CCCC2)c(=O)[nH]1)C(=O)N1CCCC1
InChIKey: BJAGLRQJFJPIDD-LLVKDONJSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of PDE1B catalytic domain (10 to 487 residues) (unknown origin) using 3H-cGMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 344.42, ALogP 1.66, HBA 6, HBD 2, PSA 95.91, QED 0.88
Compound (SMILES): Cc1nnc2sc(C(=O)c3ccccc3)c(N)c2c1C
InChIKey: JAWJMZJAKFIUGZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation activity at human M4 receptor expressed in CHO cells co-expressing Gqi5 protein assessed as potentiation of EC20 acetyl choline-induced response by calcium mobilization assay
Measurement: EC50 = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 283.36, ALogP 3.12, HBA 5, HBD 1, PSA 68.87, QED 0.73
Compound (SMILES): CCc1c[nH]c(C(=O)NCCCCN2CCN(c3cccc(CC)c3Cl)CC2)n1
InChIKey: JPKJFRLOQQTEPW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2L receptor expressed in HEK293 cell membranes incubated for 1 hr by liquid scintillation counting analysis
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 417.99, ALogP 3.52, HBA 4, HBD 2, PSA 64.26, QED 0.61
Compound (SMILES): O=C1CCC(C(O)CC2c3c(F)cccc3-c3cncn32)CC1
InChIKey: OYGJBQURZPTNSK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by spectrophotometric method
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 314.36, ALogP 3.1, HBA 4, HBD 1, PSA 55.12, QED 0.95
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3cc(F)c(N4C[C@@H]5CCN[C@@H]5C4)cc3F)sc2n1.Cl
InChIKey: UKZCAMRHIWMBCV-QLOBERJESA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 457.55, ALogP 3.24, HBA 6, HBD 3, PSA 83.28, QED 0.55
Compound (SMILES): C[C@]1(c2ccc(Cl)cc2Cl)OC[C@@H](COc2ccc(N3CCN(c4ccc(NC(=O)c5ccc(O)cc5)cc4)CC3)cc2)O1
InChIKey: VXYMGTXJZUKBEL-HKFHRXRESA-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 634.56, ALogP 6.95, HBA 7, HBD 2, PSA 83.5, QED 0.22
Compound (SMILES): CCOc1nc(CC)c(CNC(=O)[C@@H](S)CC(C)C)n1Cc1cc(F)c(-c2ccccc2C(=O)O)cc1F
InChIKey: SYHXTELYVKDCHI-VWLOTQADSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of Europium-labeled angiotensin-2 from human AT1 receptor expressed in CHOK1 cell membranes after 120 mins by DELFIA
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 545.65, ALogP 5.5, HBA 6, HBD 3, PSA 93.45, QED 0.26
Compound (SMILES): CCCCCc1ccc(C(=O)N(Cc2ccc(Nc3cc(C)nc4ccccc34)cc2)C2CCN(CCC(C)C)CC2)cc1
InChIKey: GTRZYOUQHDCZMS-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of recombinant Plasmodium falciparum Plasmepsin 2
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 590.86, ALogP 9.17, HBA 4, HBD 1, PSA 48.47, QED 0.16
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccncc4C)ccc3s1)CCNC2
InChIKey: WWMMDZDCAIUPHP-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 507.69, ALogP 4.61, HBA 8, HBD 3, PSA 88.17, QED 0.29
Compound (SMILES): Cc1c(C(=O)N2CC3CN(C)CC3C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: CWRZOOGLOAVDNN-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 367.41, ALogP 0.15, HBA 7, HBD 1, PSA 91.53, QED 0.7
Compound (SMILES): CN(c1cccc2c1CN(c1nc(Nc3ccc(Nc4ccccc4)cc3)ncc1C(F)(F)F)C2)S(C)(=O)=O
InChIKey: JABSSYIJPFKYPT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of N-terminal His-tagged recombinant human AXL (473 to end amino acids) expressed by baculovirus in Sf9 cells using axltide substrate and ATP by ADP-Glo luminescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 554.6, ALogP 5.9, HBA 7, HBD 2, PSA 90.46, QED 0.29
Compound (SMILES): COc1ccc(-c2c(O)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: WTNAYGAYTPXDSV-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 409.45, ALogP 4.74, HBA 5, HBD 2, PSA 79.62, QED 0.45
Compound (SMILES): O=c1ccn([C@@H]2O[C@](F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@]2(O)CF)c(=O)[nH]1
InChIKey: VKJMXXKISHJZBN-MVHNUAHISA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA-dependent RNA polymerase activity assessed as reduction in radiolabeled-UTP incorporation into RNA using cIRES template measured after 2 hrs by microscintillation counting method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 534.15, ALogP -1.86, HBA 12, HBD 7, PSA 264.37, QED 0.17
Compound (SMILES): NC(=S)c1cccc(-c2cn(CCCC(F)(F)F)c3cc(N)ccc23)n1
InChIKey: NALSIHARUXQDPA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 378.42, ALogP 4.26, HBA 4, HBD 2, PSA 69.86, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)c2ccc(N3CCCCC3=O)cc2)c(C(=O)Nc2ccc(Cl)cc2)c1
InChIKey: GGEDXUZSQUNERV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using S-2222 as substrate preincubated for 30 mins followed by substrate addition and measured for 20 mins
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 477.95, ALogP 5.37, HBA 4, HBD 2, PSA 87.74, QED 0.5
Compound (SMILES): Cc1c(C(=O)N2C3CCC2CC(F)(c2ccc(Cl)cc2)C3)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: XGVMJPQCNYWMCI-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 480.93, ALogP 3.8, HBA 6, HBD 1, PSA 88.29, QED 0.48
Compound (SMILES): O=C(Oc1cccc(N2CCS(=O)(=O)CC2)c1)N1C[C@H]2C[C@@H]1CN2c1ccc(F)cc1
InChIKey: CHLBNXPPNHVPGO-WOJBJXKFSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant MBP-tagged FAAH expressed in Escherichia coli cells using AAMCA as substrate incubated for 15 mins followed by substrate addition and measured after every 20 mins for 4 hrs by fluorescence based assay
Measurement: IC50 = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 445.52, ALogP 2.52, HBA 6, HBD 0, PSA 70.16, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccc(N2CCC(Oc3ccc(F)cc3F)CC2)c(NC(=O)c2cnn3c2OCCCC3)c1
InChIKey: HJQTVXUNPFAUIJ-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 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 546.6, ALogP 4.04, HBA 8, HBD 1, PSA 102.76, QED 0.5
Compound (SMILES): COC(=O)C(C)(C)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1
InChIKey: MRUGQHYCVOXCSJ-OAHLLOKOSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 4524 nM (pChEMBL 5.340000152587891)
Descriptors: MW 491.01, ALogP 4.36, HBA 6, HBD 1, PSA 94.47, QED 0.52
Compound (SMILES): CCc1ccc2nc(C(O)(c3ccccc3)c3ccccc3)n(CC)c2c1
InChIKey: GMSUPOOXEFFVPJ-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 356.47, ALogP 4.9, HBA 3, HBD 1, PSA 38.05, QED 0.55
Compound (SMILES): CN1[C@@H](c2ccc(Oc3nnnn3-c3ccccc3C(F)(F)F)cc2)CC[C@H]1C(N)=O
InChIKey: PTJMPWMERMXNOZ-WBVHZDCISA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by automated electrophysiological patch clamp assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 432.41, ALogP 3.09, HBA 7, HBD 1, PSA 99.16, QED 0.67
Compound (SMILES): Cc1c(C(=O)N2CCC(c3nc(-c4ccccc4)co3)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: NBZNCYSXHUWFAK-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 470.53, ALogP 3.43, HBA 7, HBD 1, PSA 109.91, QED 0.49
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2ccc(C#N)cc2)o1
InChIKey: OSEUNODZZSVYFB-GOSISDBHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 426.47, ALogP 2.67, HBA 6, HBD 3, PSA 135.67, QED 0.16
Compound (SMILES): NCc1ccc(CNC2C3C4CC5C6C4C2C6C2(OCCO2)C53)cc1
InChIKey: QCDMXSAWAIIPTD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.45, ALogP 1.73, HBA 4, HBD 2, PSA 56.51, QED 0.88
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: XRLGTNPOIHSCND-FBBMDGLLSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO-K9 cells after 3 hrs by microbeta2 scintillation counting method
Measurement: Ki = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 811, ALogP 3.49, HBA 9, HBD 7, PSA 215.3, QED 0.09
Compound (SMILES): COc1cc(Nc2cccc(C(=O)O)c2)c2ccccc2c1
InChIKey: HMFCVXCVYHSOTB-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Uncompetitive inhibition of N-terminal His6-tagged human CDC25B (377 to 550 residues) expressed in Escherichia coli BL21(DE3) cells using OMFP as substrate by double reciprocal Lineweaver-Burk plot analysis
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 293.32, ALogP 4.29, HBA 3, HBD 2, PSA 58.56, QED 0.75
Compound (SMILES): Nc1ncnc2c1c(SCC1CCC1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]1F
InChIKey: UTCUPJWOPPSLET-AFCLKFOHSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 448.5, ALogP 0.12, HBA 11, HBD 3, PSA 168.47, QED 0.49
Compound (SMILES): COc1ccc(CN[C@H](C(=O)O)C(C)C)cc1-c1cccc(Cl)c1
InChIKey: DFPSNMHWDKBXLH-SFHVURJKSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human full length N-terminal GST-tagged PDE4B1 expressed in baculovirus infected Sf9 cells using cAMP as substrate incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.84, ALogP 4.21, HBA 3, HBD 2, PSA 58.56, QED 0.79
Compound (SMILES): CCC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(O)cc3)n2)s1
InChIKey: FQUZGHLZIWIGRQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLS3
Assay: Inhibition of rat TAOK2 (1 to 320 residues) expressed in Baculovirus/insect cell expression system assessed as remaining activity using MBP as substrate and [32P]ATP measured after 10 mins by Kinase-Glo assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 360.46, ALogP 4.37, HBA 7, HBD 3, PSA 87.14, QED 0.59
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](C(=O)O)C(C)C
InChIKey: LRQPUGFHAACUMH-SSSWZJSRSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1b expressed in Xenopus laevis oocytes assessed as reduction in channel current by two-electrode voltage clamp electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 381.6, ALogP 6.25, HBA 2, HBD 2, PSA 66.4, QED 0.22
Compound (SMILES): CCC(CC)CNc1c(C(N)=O)cnc2c(C)cc(-c3cccnc3)cc12
InChIKey: YDQLEGZJDZWLNX-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM phosphorylation at Ser-1981 residue in human HT-29 cells incubated for 1 hr followed by X-ray irradiation by Hoechst staining based fluorescence plate reader analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 362.48, ALogP 4.55, HBA 4, HBD 2, PSA 80.9, QED 0.65
Compound (SMILES): Cc1ncc(COc2cc(/C=C3\Sc4ncccc4C3=O)c(Br)c(F)c2O)cn1
InChIKey: OXVGBCWKEFLKEE-UUASQNMZSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 474.31, ALogP 4.7, HBA 7, HBD 1, PSA 85.2, QED 0.55
Compound (SMILES): CO[C@H]1/C=C/CCN(C)C(=O)C[C@](O)(CO)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
InChIKey: FMLLMWXGGMXKST-LFJQUMFESA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of recombinant C-terminal His6x-tagged human Mcl-1 (171 to 327 residues) interaction with biotinylated human Bim (51 to 76 residues) incubated for 60 mins in presence of 0.05 nM biotin-Bim by HTRF assay
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 595.18, ALogP 4.84, HBA 6, HBD 2, PSA 82.47, QED 0.48
Compound (SMILES): C=C1C(=O)O[C@H]2[C@H]1CC/C(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOC(=O)/C1=C/CC[C@@]3(C)O[C@H]3[C@H]3OC(=O)C(=C)[C@@H]3CC1)=C\CC[C@@]1(C)O[C@@H]21
InChIKey: YXQDTYWWQFSZQC-WWMJZJIFSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of recombinant human N-terminal 6His-tagged PKM2 expressed in Escherichia coli BL21 cells after 50 mins by fluorescence based analysis
Measurement: AC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 891.02, ALogP 3.7, HBA 17, HBD 0, PSA 194.87, QED 0.04
Compound (SMILES): Cn1cnc(Sc2nn([C@@H]3O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]3F)c3ncnc(N)c23)c1
InChIKey: BXFCYQULLLLSKF-ZODIEJGPSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 460.47, ALogP -0.89, HBA 13, HBD 3, PSA 186.29, QED 0.41
Compound (SMILES): Clc1ccc(-c2cc(COCc3ccccc3)c3cc(Cl)c(Cl)cc3n2)cc1
InChIKey: GKXKYCIIALDKHA-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant N-terminal His-tagged DHODH (31 to 395 residues) expressed in Escherichia coli using DHO as substrate measured after 20 mins by DCPI dye-based assay
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 428.75, ALogP 7.58, HBA 2, HBD 0, PSA 22.12, QED 0.33
Compound (SMILES): CCn1ncc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)c2ccc(-c3cc(C)n[nH]3)cc2)c1C(N)=O
InChIKey: LTKXCXFALXANGC-QZTJIDSGSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of [3H]MK0591 binding to human FLAP expressed in human COS7 cell membranes measured after 60 to 80 mins by microbeta scintillation counting method
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 448.53, ALogP 3.33, HBA 6, HBD 3, PSA 135.76, QED 0.48
Compound (SMILES): COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CNS(=O)(=O)c2ccccc2)cc1
InChIKey: NQZOJXGMQPORJH-QHCPKHFHSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Binding affinity to HIV1 NL4-3 capsid protein monomer by SPR analysis
Measurement: Kd = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 481.57, ALogP 2.36, HBA 5, HBD 2, PSA 104.81, QED 0.46
Compound (SMILES): CC(C)Oc1cncnc1-c1ccc2nc(Nc3cc([C@@H](C)N4CCN(C(=O)CC(F)(F)F)CC4)ccn3)[nH]c2c1
InChIKey: CLYZLUAUBTXCPL-GOSISDBHSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant full length human N-terminal His-tagged TBK1 using biotin-labelled Ahx-GDEDFSSFAEPG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 30 mins in presence of 10 uM of ATP by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 568.6, ALogP 5.1, HBA 8, HBD 2, PSA 112.16, QED 0.3
Compound (SMILES): CC(C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccncc4)ccc3s1)CCNC2
InChIKey: XMPLSYJEIMJXJL-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 477.66, ALogP 5.06, HBA 7, HBD 3, PSA 78.94, QED 0.35
Compound (SMILES): CC(c1oc(=O)c2ccccc2c1C1=CCN(C)CC1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: QKJLXHNKHNDHAP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 512.55, ALogP 4.35, HBA 9, HBD 2, PSA 123.3, QED 0.36
Compound (SMILES): CNC(=O)c1cc(C2(C#N)CCC2)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1O
InChIKey: QNUCCYVBZDQUMB-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 = 566 nM (pChEMBL 6.25)
Descriptors: MW 480.34, ALogP 2.97, HBA 6, HBD 4, PSA 139.52, QED 0.49
Compound (SMILES): CN(C)c1ccc2c(c1)SC1=CC(N(C)C)C=CC1N2.CS(=O)(=O)O.CS(=O)(=O)O
InChIKey: XEENBSUEYQLAGA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau aggregation (unknown origin)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 287.43, ALogP 3.02, HBA 4, HBD 1, PSA 18.51, QED 0.84
Compound (SMILES): COc1ccccc1-n1cc(-c2ccccc2Sc2ccc(C(F)(F)F)cc2)nn1
InChIKey: MJAJLPTYEJJXDP-UHFFFAOYSA-N
Target: Virion infectivity factor (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate NY5)(HIV-1)
UniProt: P12504
Assay: Antagonist activity against HIV-1 Vif in human H9 cells expressing A3G assessed as inhibition of viral infection measured after 16 hrs by cell-based assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 427.45, ALogP 6.11, HBA 5, HBD 0, PSA 39.94, QED 0.39
Compound (SMILES): COc1ncccc1C(=O)Nc1cc(C#N)ccc1N1CCN(Cc2ccc(F)cn2)CC1
InChIKey: NDKNLBLPPDXBDC-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 446.49, ALogP 3.07, HBA 7, HBD 1, PSA 94.38, QED 0.62
Compound (SMILES): CCOC(=O)N1CCC2(CC(N3CCC(c4ncccc4OC)CC3)C2)C1
InChIKey: BLWDTUMJQJGQSU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at human Muscarinic acetylcholine receptor M4 expressed in HEK cells co-expressing Glosensor construct assessed as decrease in isoproterenol-induced cAMP accumulation incubated for 7 mins in presence of isoproterenol by Glosensor cAMP reagent/plate reader based luminescence assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 373.5, ALogP 3.28, HBA 5, HBD 0, PSA 54.9, QED 0.81
Compound (SMILES): COc1ccc(-c2c(CO)n(Cc3ccccc3)c3ccc(OC(F)(F)F)cc23)cn1
InChIKey: DXANIYIXEGJMTP-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 activating peptide domain in human platelets assessed as inhibition of alpha2bbeta3 activation level by PAC1 binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.41, ALogP 5.15, HBA 5, HBD 1, PSA 56.51, QED 0.46
Compound (SMILES): O=C(CCN1CCN(c2cccc(Cl)c2)CC1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: NMGFFVQINWQZOE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-HT from human 5-HT7 receptor expressed in CHOK1 cell membranes after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 2761 nM (pChEMBL 5.559999942779541)
Descriptors: MW 447.41, ALogP 3.85, HBA 4, HBD 0, PSA 30.03, QED 0.7
Compound (SMILES): COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)N1CCc3cc(OC)c(OC)cc3[C@@H]1c1ccccc1)CC2
InChIKey: WEFAJZMOKCWZDL-HEVIKAOCSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at recombinant rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular calcium accumulation preincubated for 5 mins followed by icilin addition by Fluo-4-AM probe-based spectrofluorimetric assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 564.68, ALogP 6.44, HBA 5, HBD 0, PSA 60.47, QED 0.27
Compound (SMILES): O=C1Nc2[nH]nc(C3CCN(c4nc(C(F)(F)F)cs4)CC3)c2[C@H](C(F)(F)F)[C@@H]1O
InChIKey: YSJISGGYNZUHSM-ONGXEEELSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 455.38, ALogP 3.23, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): c1cc([C@@H]2Nc3c(ccc4c3CCCC4)[C@@H]3OCC[C@H]23)cs1
InChIKey: KANYIZHCPPRBJB-AOIWGVFYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR (unknown origin) by AlphaScreen assay
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 311.45, ALogP 4.87, HBA 3, HBD 1, PSA 21.26, QED 0.81
Compound (SMILES): NC(=S)c1cc(-c2ccccc2)cs1
InChIKey: XZABKLRZQFOZDB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 219.33, ALogP 3.05, HBA 2, HBD 1, PSA 26.02, QED 0.79
Compound (SMILES): CC(=O)Nc1ccc2c(c1)C(C)=C(c1ccc(F)cc1)[C@H](c1ccc(OCCN3CC(CF)C3)cc1)O2
InChIKey: UVARLOOYIJZIII-PMERELPUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 4 hrs by FITC/Hoechst 33342 staining based immunofluorescence imaging analysis
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 504.58, ALogP 6.13, HBA 4, HBD 1, PSA 50.8, QED 0.4
Compound (SMILES): C=CC(=O)N1CC(n2cc(-c3cc4c(OC)ccc(OC)c4s3)c3c(N)ncnc32)C1
InChIKey: UKAGLCCFNDEZAF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of recombinant FGFR4 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 435.51, ALogP 3.48, HBA 8, HBD 1, PSA 95.5, QED 0.48
Compound (SMILES): Cc1c(S(=O)(=O)NCCc2ccc(N(C)C)cc2)[nH]c2ccccc12
InChIKey: MPLPPBTUNWFCRG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP55940 induced beta arrestin recruitment preincubated for 30 mins followed by addition of CP55940 for 90 mins by chemiluminescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 357.48, ALogP 3.06, HBA 3, HBD 2, PSA 65.2, QED 0.71
Compound (SMILES): CCn1ncc2c(NC3CCCCC3)c(C(=O)NCCCCCCCNc3c4c(nc5ccccc35)CCCC4)cnc21
InChIKey: MXLBGHWQAVPECV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 581.81, ALogP 7.42, HBA 7, HBD 3, PSA 96.76, QED 0.14
Compound (SMILES): COc1cc([C@](O)(CCN(C)C)[C@H](c2cc(OC)nc(N(C)C)c2)c2cc3cc(Br)ccc3nc2OC)cc(OC)n1
InChIKey: GUWFEHMMBHOINR-BVRKHOPBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 640.58, ALogP 4.86, HBA 10, HBD 1, PSA 102.3, QED 0.23
Compound (SMILES): O=c1c(-c2ccccc2)c2n(c(=O)n1CCCCN1CCCC(c3c[nH]c4ccc(F)cc34)C1)CCCC2
InChIKey: YAURWMTXYJBMEC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cell membranes incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 514.65, ALogP 5.29, HBA 5, HBD 1, PSA 63.03, QED 0.34
Compound (SMILES): CC(C)(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)CF
InChIKey: NRELOTVFKVYKOS-IRFCIJBXSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Biological Assay: For exemplary compounds of the disclosure, Ki for inhibition of MALT1 was measured (Table E11). A concentration of 100 nM MALT1 was used for the assay.
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 534.63, ALogP 1.61, HBA 6, HBD 5, PSA 166.71, QED 0.15
Compound (SMILES): COc1ccc(-c2cccc(C3(c4ccccc4)N=C(N)N(C)C3=O)c2)c(OC)c1
InChIKey: MWGYVEFNASDZKA-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using Rh-EVNLDAEFK-quencher as substrate measured after 90 mins by FRET assay
Measurement: IC50 = 1575 nM (pChEMBL 5.800000190734863)
Descriptors: MW 401.47, ALogP 3.4, HBA 5, HBD 1, PSA 77.15, QED 0.71
Compound (SMILES): O=C1/C(=C/c2cc(OCc3cnc(NCc4ccccn4)nc3)c(O)c(F)c2Br)Sc2ncccc21
InChIKey: KKODXJPWGUKQDE-OCKHKDLRSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 566.41, ALogP 5.39, HBA 9, HBD 2, PSA 110.12, QED 0.28
Compound (SMILES): C[Si]1(C)CCN(Cc2cc(-c3ccc(C(F)(F)F)cc3)n(-c3ccc(F)cc3)n2)CC1
InChIKey: CSFRLWOWNMLPSD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 447.55
Compound (SMILES): N#Cc1cc(N2CCC(c3n[nH]c4c3C(O)(C(F)(F)F)CC(=O)N4)CC2)ccc1OC(F)(F)F
InChIKey: PYXIXCCUZQIHID-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 489.38, ALogP 3.66, HBA 6, HBD 3, PSA 114.27, QED 0.57
Compound (SMILES): CCOC(=O)C1=C(C(C)C)NC(=S)N[C@H]1/C=C/c1ccccc1
InChIKey: XORHSTXBTDRMES-VNDWYCCKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) assessed as reduction in nitrophenol production using pNPP as substrate incubated for 30 mins by EnVisionMultilable plate reader based method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 330.45, ALogP 3.02, HBA 3, HBD 2, PSA 50.36, QED 0.64
Compound (SMILES): CCc1cc(Cl)c(OC)c(N2CCN(C)CC2)c1
InChIKey: HNMDMLNEALPPKX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2L receptor expressed in HEK293 cell membranes incubated for 1 hr by liquid scintillation counting analysis
Measurement: Ki = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 268.79, ALogP 2.66, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): NC(=O)c1ccc(-c2c[nH]c3ncc(/C=C/C(=O)NCc4ccncc4)cc23)cc1
InChIKey: GSYVGTMVABYONE-LZCJLJQNSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of His-tagged full length human recombinant GSK3beta using [YRRAAVPPSPSLSRHSSPHQ-(pS)EDEEE] substrate and pre-incubarted for 20 mins before [gamma-33P]ATP addition and measured after 2 hrs by radiometric kinase assay
Measurement: IC50 = 4.43 nM (pChEMBL 8.350000381469727)
Descriptors: MW 397.44, ALogP 3.05, HBA 4, HBD 3, PSA 113.76, QED 0.43
Compound (SMILES): O=C(O)CC(Nc1ncc(OCCc2ccc3c(n2)NCCC3)cn1)c1cccc(Cl)c1
InChIKey: PJHLFOBDSFTTTO-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human integrin alphaV (31 to 992 residues) beta6 (22 to 707 residues) expressed in CHO cells preincubated for 15 mins followed by Cy3B-RGD probe addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 453.93, ALogP 4.13, HBA 7, HBD 3, PSA 109.26, QED 0.44
Compound (SMILES): CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)[C@@H](C)CN(C(C)C)C2
InChIKey: NTACGKZFNVOZTM-LBPRGKRZSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 385.56, ALogP 5.31, HBA 5, HBD 1, PSA 45.23, QED 0.66
Compound (SMILES): Cn1cc(NC(=O)c2cn(Cc3cccc(Cl)c3)c(=O)c3ccccc23)cn1
InChIKey: XBJCGFCUIMJMDK-UHFFFAOYSA-N
Target: Fascin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16658
Assay: Binding affinity to human fascin (1 to 493 residues) expressed in Escherichia coli BL21(DE3) pLysS by SPR assay
Measurement: Kd = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 392.85, ALogP 3.69, HBA 5, HBD 1, PSA 68.92, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3CCCN3C2=O)cc1C
InChIKey: JBABULRUFNVNMI-ZGDAMVGESA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Displacement of ADEP2591 from Staphylococcus aureus ClpP expressed in Escherichia coli BL21 (DE3) incubated for 120 mins by fluorescence polarization assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 807.9, ALogP 2.47, HBA 8, HBD 4, PSA 186.56, QED 0.32
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(NS(=O)(=O)CCO)c2cn[nH]c2c1
InChIKey: XARCKHCGAXMSRJ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human Gst-tagged TYK2 ( 871 to 1187 residues) expressed in baculovirus using biotin-synthetic peptide as substrate after 20 mins by HTRF assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 379.41, ALogP 2.37, HBA 5, HBD 4, PSA 115.31, QED 0.52
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: NPDZVHAFCGENST-RWMOONHHSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1619.83
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1-c1ccc2c(c1)CNC2=O
InChIKey: BCWWIAUOVAZBBE-LOSJGSFVSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 catalytic domain (565 to 918 residues) expressed in Escherichia coli BL21 incubated for 20 mins using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based luminometry
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 483.61, ALogP 5.46, HBA 4, HBD 1, PSA 71, QED 0.46
Compound (SMILES): c1ccc2c(CCOc3cc4c(cc3CCCSc3nc5ccccc5s3)C3CCC4N3)cccc2c1
InChIKey: SBLRGUHHHJUYGO-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 by FRET assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 522.74, ALogP 8.28, HBA 5, HBD 1, PSA 34.15, QED 0.16
Compound (SMILES): CNC1CCN(c2cc(N3CCN(c4ccn5cc(-c6cc(Cl)c(OC)cc6OC)nc5c4)CC3)ncn2)C1
InChIKey: BHWCJHQGOOAMHZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 549.08, ALogP 3.59, HBA 10, HBD 1, PSA 83.29, QED 0.37
Compound (SMILES): O=c1[nH]cc(S(=O)(=O)Nc2ccccc2-c2cn(-c3ccccc3Cl)nn2)c(=O)[nH]1
InChIKey: YFTGDKXGNZBZCI-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase using dUMP as substrate by spectrophotometric method
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 444.86, ALogP 1.77, HBA 7, HBD 3, PSA 142.6, QED 0.43
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2ccc(C(=O)O)cc2)C[C@H](NCc2ccc(Sc3ccccc3)cc2)[C@H]1NC(C)=O
InChIKey: SVRJWUOGMMXPQG-WIHCDAFUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus (A/goose/Guangdong/SH7/2013(H5N1)) Neuraminidase N1 by using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based assay
Measurement: IC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 615.8, ALogP 5.72, HBA 6, HBD 4, PSA 116.76, QED 0.18
Compound (SMILES): COc1cc(/C=C/C(=O)NO)ccc1OCCCCNC(=O)c1ccccc1O
InChIKey: YPCZEOCJBRBCLX-PKNBQFBNSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 400.43, ALogP 2.51, HBA 6, HBD 4, PSA 117.12, QED 0.21
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)OCCc1ccccc1
InChIKey: PFXDRMQFRBWFKU-RIYZIHGNSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of MB-COMT in Wistar rat brain assessed as metanephrine formation preincubated for 20 mins followed by addition of adrenaline as substrate and SAM measured after 15 mins by chromatographic analysis
Measurement: IC50 = 3.77 nM (pChEMBL 8.420000076293945)
Descriptors: MW 354.32, ALogP 2.7, HBA 7, HBD 2, PSA 133.69, QED 0.2
Compound (SMILES): CC(C)(O)c1cn([C@H]2C[C@@H](C(=O)NC3(C(=O)C(N)=O)CCCCC3)N(C(=O)[C@@H](CC3CCCCC3)NC(=O)c3ccc(S(C)(=O)=O)cc3)C2)nn1
InChIKey: YREWFGPZGMAKOM-OIKPOIBNSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of full length His-tagged human HTRA1 using Mca-H20PT as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by spectrofluorometry
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 727.88, ALogP 1.69, HBA 11, HBD 4, PSA 223.75, QED 0.23
Compound (SMILES): Cc1cnc(-c2cc(Cl)ccc2F)cc1-n1c(=O)n(CC(N)=O)c2ccccc21
InChIKey: OMOALODDFNHOCM-UHFFFAOYSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: NanoBRET (SGC Frankfurt) (ACVR1B)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.84, ALogP 3.44, HBA 5, HBD 1, PSA 82.91, QED 0.56
Compound (SMILES): Cc1cccc(NCc2nc(-c3cc4cnccc4s3)c(-c3cccc(C)n3)[nH]2)c1
InChIKey: QIRYTECVPCJMTO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant untagged p38alpha expressed in Escherichia coli using ATF2 as substrate incubated for 60 mins in presence of [33P]-ATP by scintillation counting method
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 411.53, ALogP 5.98, HBA 5, HBD 2, PSA 66.49, QED 0.37
Compound (SMILES): Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)CP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: ANERRGBVLOSHPI-DJLDLDEBSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of recombinant rat C-terminal His-tagged soluble form of CD73 expressed in baculovirus infected Sf9 insect cells using [2,8-3H]AMP as substrate measured after 25 mins by scintillation counting method
Measurement: Ki = 639 nM (pChEMBL 6.190000057220459)
Descriptors: MW 400.22, ALogP -1.17, HBA 8, HBD 5, PSA 188.38, QED 0.36
Compound (SMILES): COc1ccc2c(ncc3nc(N4CCOCC4)n([C@H](C)COC(F)F)c32)c1-c1c(C)noc1C
InChIKey: YPXGJDLHYAOKLM-CYBMUJFWSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of biotin-labelled histone peptide binding to His-tagged BRD4 (unknown origin) expressed in Escherichia coli after 30 mins by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 487.51, ALogP 4.5, HBA 9, HBD 0, PSA 87.67, QED 0.38
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc(NS(=O)(=O)c3ccc(OC)cc3)c2)cc1
InChIKey: DIVNJCISTBBBBN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase expressed in baculovirus infected insect cells using O-benzyl fluorescein benzyl ester as substrate in presence of NADPH generating system by fluorescence based analysis
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 448.52, ALogP 3.31, HBA 6, HBD 2, PSA 110.8, QED 0.55
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](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCC(=O)N[C@H](CCCCN)C(N)=O)C(C)(C)C)C(C)C
InChIKey: BTXRRHDWHHWLCX-VQGRTVFNSA-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 = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 1717.06
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc4c(ccn4S(=O)(=O)c4ccccc4)c3)cc1)CC2
InChIKey: IJKBIICKIALYJL-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) expressed in MDCK cells assessed as increase in calcein-AM accumulation after 30 mins by calcein-AM dye based fluorescence assay
Measurement: EC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 538.67, ALogP 6.12, HBA 6, HBD 0, PSA 60.77, QED 0.25
Compound (SMILES): Cc1cc2nc(-c3cccnc3N)n(-c3ccc(CN)cc3)c2nc1C.Cl
InChIKey: NRJKRVLTVOPDCP-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of full length unphosphorylated AKT1 (1 to 480 residues) (unknown origin) expressed in baculovirus infected Sf9 insect cells using biotin-GRPRTSSFAEG as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by Alphascreen assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 344.42, ALogP 3.14, HBA 6, HBD 2, PSA 95.64, QED 0.6
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C)C(C)C
InChIKey: ZCSKRJYNFDKOIX-ADTYIUCVSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 2758.27
Compound (SMILES): NC(=S)c1cccc(-c2cn(C3CCN(S(=O)(=O)C(F)(F)F)CC3)c3cc(CNC(=O)Cc4ccc[nH]4)ccc23)c1
InChIKey: ARANWJPJTKWRLB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 603.69, ALogP 4.62, HBA 5, HBD 3, PSA 113.22, QED 0.25
Compound (SMILES): O=C(O)CCc1ccccc1NC(=O)C(c1ccc(-c2cncc(Cl)c2)cc1)C1CCCC1
InChIKey: CYZRTKJQBJTRLL-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant FLAG-tagged PTGES expressed in baculovirus infected Hi-5 insect cells using prostaglandin H2 as substrate preincubated for 20 mins followed by substrate addition and incubated for 60 sec by TR-FRET assay
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 462.98, ALogP 6.33, HBA 3, HBD 2, PSA 79.29, QED 0.41
Compound (SMILES): COCCNc1nc(NCCc2ccccc2)nc2[nH]cnc12
InChIKey: MNYFZIURFVZJHF-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) incubated for 30 mins using IP6 as substrate in presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 312.38, ALogP 2.07, HBA 6, HBD 3, PSA 87.75, QED 0.55
Compound (SMILES): Cc1c(N2CCN(Cc3ccccc3F)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIKey: ZUGAYZKBNUZDKE-NDEPHWFRSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 563.62, ALogP 3.81, HBA 7, HBD 1, PSA 76.5, QED 0.35