lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(F)c(CN2CCN(c3ccc(C#N)cc3NC(=O)c3cccnc3OC)CC2)c1
InChIKey: SSPUJIPXPHRZGJ-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 475.52, ALogP 3.68, HBA 7, HBD 1, PSA 90.72, QED 0.56
Compound (SMILES): CCc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(Oc3ncnc4cc(OC)c(OC)cc34)c(F)c1)c(C)n2C
InChIKey: IKENQUDOTQBCJH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Binding affinity to human Tyro3
Measurement: Kd = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 542.57, ALogP 5.55, HBA 8, HBD 1, PSA 104.57, QED 0.29
Compound (SMILES): N#CCOc1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)n2)cc1
InChIKey: ORMRBCOMTYTVTO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 371.4, ALogP 2.58, HBA 6, HBD 2, PSA 113.92, QED 0.73
Compound (SMILES): CN(Cc1ccc(Cl)c(Cl)c1)C(=O)C=C1CCN(C#N)C1
InChIKey: GBFRGVDNEZJFHK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 324.21, ALogP 3.06, HBA 3, HBD 0, PSA 47.34, QED 0.63
Compound (SMILES): O=C(O)C(Cc1c[nH]c2ccccc12)N1C(=O)/C(=C/c2cccc(OCc3ccc(Cl)cc3)c2)SC1=S
InChIKey: AZAYDTLKEUPWIW-MXAYSNPKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant GST-tagged PTP1B expressed in Escherichia coli BL21 (DE3) using pNPP as substrate measured for 2 mins by colorimetric analysis
Measurement: IC50 = 5760 nM (pChEMBL 5.239999771118164)
Descriptors: MW 549.07, ALogP 6.3, HBA 5, HBD 2, PSA 82.63, QED 0.2
Compound (SMILES): COc1ccc2c(c1)c(CCN1CCOCC1)c(C)n2CC(=O)NC1CCCCC1
InChIKey: JKYCPRZHYSZSRM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells coexpressing Galpha16 assessed as reduction in forsklin-induced cAMP production incubated for 30 mins by cAMP Hunter assay based fluorometric analysis
Measurement: EC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 413.56, ALogP 3.28, HBA 5, HBD 1, PSA 55.73, QED 0.76
Compound (SMILES): COc1ccc(-c2cccc(C(N)=S)c2)cc1
InChIKey: FQAGVMOUURSODC-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 243.33, ALogP 3, HBA 2, HBD 1, PSA 35.25, QED 0.84
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cn(CC3CCCCC3)c3ccccc23)[C@H](O)[C@@H]1O
InChIKey: BBOFMQOTQFJXDX-JKJBLDBHSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SAE (unknown origin) using recombinant His-tagged human SUMO1 measured after 2 hrs by HTRF assay
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 543.65, ALogP 1.98, HBA 10, HBD 4, PSA 169.66, QED 0.29
Compound (SMILES): O=S(=O)(Nc1ccc2cc[nH]c2c1)c1ccc(Br)cc1
InChIKey: KBSDNVZHYMQFIX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor-alpha (unknown origin) by ELISA
Measurement: IC50 = 22.67 nM (pChEMBL 7.639999866485596)
Descriptors: MW 351.23, ALogP 3.73, HBA 2, HBD 2, PSA 61.96, QED 0.76
Compound (SMILES): C#CC(=O)c1ccc2nc(NC(=O)NCc3ccc(OC)cc3)sc2c1
InChIKey: PCJILSIZDCUKAF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK3beta using prephosphorylated peptide as substrate measured after 30 mins by Kinase-glo luminescence assay
Measurement: IC50 = 4210 nM (pChEMBL 5.380000114440918)
Descriptors: MW 365.41, ALogP 3.44, HBA 5, HBD 2, PSA 80.32, QED 0.41
Compound (SMILES): N=C(N)NC(=O)c1nc(-c2cc3cc(Br)ccc3o2)c(N)nc1N
InChIKey: QQFXEHBFLBCRAX-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human kidney uPA using fluorogenic Z-Pyr-Gly-Arg-MCA as substrate measured after 15 mins by fluorometric analysis
Measurement: Ki = 3645 nM (pChEMBL 5.440000057220459)
Descriptors: MW 390.2, ALogP 1.44, HBA 7, HBD 5, PSA 169.93, QED 0.33
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)N[C@H]1CCOC1=O
InChIKey: YSPKAYPVJABRGS-JTQLQIEISA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at Aliivibrio fischeri ES114 LuxR after 4 to 8 hrs by luminescence method
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 253.69, ALogP 1.31, HBA 3, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCCOc1ccc3c(C)c(-c4ccccc4)c(=O)oc3c1)CC2
InChIKey: STGJFKMXOJBUDO-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in MDCK cells assessed as reduction in calcein-AM efflux preincubated for 30 mins followed by calcein-AM addition measured after 30 mins by spectrofluorimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 513.63, ALogP 6.39, HBA 6, HBD 0, PSA 61.14, QED 0.18
Compound (SMILES): COc1ccc(CNCc2ccc(/C=C/C(=O)NO)cc2)c(OC)c1
InChIKey: UPOKDTWBNRJHSL-JXMROGBWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated for 30 mins before substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 342.4, ALogP 2.51, HBA 5, HBD 3, PSA 79.82, QED 0.39
Compound (SMILES): CC(C)NCc1ccc(Sc2nc3ccccc3[nH]2)o1
InChIKey: SZTFQMNAYLWKJL-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of Myc (unknown origin) expressed in HEK293T cells incubated for 16 hrs by firefly/renilla luciferase reporter gene assay
Measurement: IC50 = 57470 nM (pChEMBL 4.239999771118164)
Descriptors: MW 287.39, ALogP 3.81, HBA 4, HBD 2, PSA 53.85, QED 0.75
Compound (SMILES): Cc1ccccc1N1C[C@@]2(CCC[C@H](Cn3cnc4ccc(C#N)cc43)C2)OC1=O
InChIKey: INCFOJCEVMZAIC-CYFREDJKSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Inhibition of human TRPV4 expressed in baculovirus infected HEK/MSR 2 cells pre-incubated for 10 mins followed by GSK634775A addition by Fura-2 dye based FLIPR assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 400.48, ALogP 4.8, HBA 5, HBD 0, PSA 71.15, QED 0.63
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: SMOHDPYUIBFKGE-VRVCWFLHSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 2771.39
Compound (SMILES): O=c1cc(-c2ccc([N+](=O)[O-])cc2)[nH]c2c(-c3ccc(Cl)cc3)cnn12
InChIKey: ZUXQTFCKGOGMMN-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 200 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 366.76, ALogP 3.92, HBA 5, HBD 1, PSA 93.3, QED 0.44
Compound (SMILES): NC(=S)c1cccc(-c2cn(CCC(F)F)c3cc(CO)ccc23)n1
InChIKey: WXCIANWQHNJUTI-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 361.42, ALogP 3.49, HBA 4, HBD 2, PSA 64.07, QED 0.66
Compound (SMILES): COc1cnc(-c2ncccn2)nc1Cl
InChIKey: ZYLORRIXIUCBMJ-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 222.63, ALogP 1.6, HBA 5, HBD 0, PSA 60.79, QED 0.72
Compound (SMILES): CN1C[C@@H](NC(=O)c2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(C)c3c2)CCC1=O
InChIKey: PYJVKKCSZPEEPQ-QFIPXVFZSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 468.56, ALogP 3.21, HBA 5, HBD 2, PSA 87.46, QED 0.47
Compound (SMILES): Cc1cc(NC(=O)Cc2ccc(-c3ccccc3)cn2)n(C2CCCCC2)n1
InChIKey: CCNPROUYTQAHKZ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of human GIRK1/2 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 374.49, ALogP 4.94, HBA 4, HBD 1, PSA 59.81, QED 0.69
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCC(CNC(=O)OC(C)(C)C)C4)cc3n2)cc1Cl
InChIKey: AIHWSSUTKSQEOH-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 = 7.69 nM (pChEMBL 8.109999656677246)
Descriptors: MW 487, ALogP 5.02, HBA 7, HBD 1, PSA 77.33, QED 0.53
Compound (SMILES): CC(=O)NCCN(Cc1ccccc1F)C(=O)c1nn(C)c2c1COc1ccc(Br)cc1-2
InChIKey: MDGRDHYUUGPVDM-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR-LBD (193 to 472 residues) using biotinylated SRC-1 peptide as substrate incubated for 1 hrs by HTRF assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 501.36, ALogP 3.66, HBA 5, HBD 1, PSA 76.46, QED 0.56
Compound (SMILES): O=C(Nc1ccccc1)c1cncc(N2CC3CC(C2)N3)c1
InChIKey: ZZMNCLDQLYQYKI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cerebral cortex membrane
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 294.36, ALogP 1.88, HBA 4, HBD 2, PSA 57.26, QED 0.91
Compound (SMILES): COc1ccc2[nH]cc(C3CC(=O)N(CCCCN4CCC(c5c[nH]c6ccc(F)cc56)CC4)C3=O)c2c1
InChIKey: IARZWCZJCCXZPI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 cells incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 641 nM (pChEMBL 6.190000057220459)
Descriptors: MW 516.62, ALogP 5.3, HBA 4, HBD 2, PSA 81.43, QED 0.25
Compound (SMILES): O=C1Nc2ccc(F)cc2S(=O)(=O)N1
InChIKey: ITUAGWGFDMMEMY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 1 hr prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 1289 nM (pChEMBL 5.889999866485596)
Descriptors: MW 216.19, ALogP 0.65, HBA 3, HBD 2, PSA 75.27, QED 0.67
Compound (SMILES): O=c1[nH]c2c(nc1Cc1ccccc1)CCNCC2
InChIKey: NLVDADQMHYEPPZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from recombinant human 5-HT2C receptor transfected in Swiss mouse 3T3 cells after 150 mins by scintillation proximity assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 255.32, ALogP 1.05, HBA 3, HBD 2, PSA 57.78, QED 0.84
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCOCC4)cc3n2)cc1C
InChIKey: QHJUDRSSCOYCQV-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 = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 353.42, ALogP 3.16, HBA 6, HBD 0, PSA 48.23, QED 0.72
Compound (SMILES): C[C@@]1(c2ccc(Cl)cc2Cl)OC[C@@H](COc2ccc(N3CCN(c4ccc(NC(=O)c5cccnc5)cc4)CC3)cc2)O1
InChIKey: AOCSOWXEGDBAIH-CYTLCNBWSA-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 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 619.55, ALogP 6.63, HBA 7, HBD 1, PSA 76.16, QED 0.24
Compound (SMILES): Cc1c(C(=O)N2CC2c2ccccc2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: KOZHHMDUZBPCQK-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 361.41, ALogP 1.95, HBA 5, HBD 1, PSA 83.65, QED 0.72
Compound (SMILES): Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc([S@@+]([O-])CC(=O)OC4CCOCC4)cc3)n2C)c(Cl)c1Cl
InChIKey: NGDVXOMQCCQLPO-SHUBACIRSA-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 500 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 567.49, ALogP 4.09, HBA 7, HBD 2, PSA 112.85, QED 0.31
Compound (SMILES): CCCCCn1c(=O)sc2cc(C(OC)C34CC5CC(CC(C5)C3)C4)ccc21
InChIKey: LQUPDSZZPSGSPB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by beta-counting analysis
Measurement: Ki = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 399.6, ALogP 6.16, HBA 4, HBD 0, PSA 31.23, QED 0.52
Compound (SMILES): O=c1c2c(-c3ccc(Cl)cc3)csc2[nH]c(=S)n1Cc1ccccc1
InChIKey: ILKYRSSTSHMXTC-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 200 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 384.91, ALogP 5.49, HBA 4, HBD 1, PSA 37.79, QED 0.47
Compound (SMILES): Cc1cc2nccn2c2sc(C(=O)NC3Cc4ccccc4C3)c(N)c12
InChIKey: CEWFDWGMYMACGB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 AchR expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 362.46, ALogP 3.34, HBA 5, HBD 2, PSA 72.42, QED 0.57
Compound (SMILES): Cc1c(-c2ccc(N3CCNCC3)cc2)cncc1-c1ccc(C(N)=O)c(F)c1
InChIKey: SLVUSGRZIHABCV-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of 10 uM [gamma33P] ATP by radioactive assay
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 390.46, ALogP 3.37, HBA 4, HBD 2, PSA 71.25, QED 0.72
Compound (SMILES): O=c1cc(NCCc2ccc(Cl)cc2Cl)[nH]c(=O)[nH]1
InChIKey: HYDPTGNODQPRIC-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Displacement of [3H]PSB-1584 from recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 measured after 6 hrs by scintillation counting method
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 300.14, ALogP 2.02, HBA 3, HBD 3, PSA 77.75, QED 0.81
Compound (SMILES): COCCNc1nc(NCCc2c[nH]c3ccc(O)cc23)nc2[nH]cnc12
InChIKey: XSUXOGVCLOGTRG-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 367.41, ALogP 2.25, HBA 7, HBD 5, PSA 123.77, QED 0.3
Compound (SMILES): CCCC(CCC)(c1ccc(O)c(C)c1)c1ccc(NC(C)=O)c(C)c1
InChIKey: ABEBCBVFJORWKL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to GST-tagged human ER alpha ligand-binding domain by TR-FRET assay
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 353.51, ALogP 5.85, HBA 2, HBD 2, PSA 49.33, QED 0.66
Compound (SMILES): CCOc1cc(C(=O)O)c(O)c(-c2ccc(C(=O)NCNC(=O)[C@H](CCc3ccccc3)[C@@H](CC)N(O)C=O)o2)c1
InChIKey: YBBGCVJEZYUPJH-NFBKMPQASA-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 567.6, ALogP 3.43, HBA 8, HBD 5, PSA 178.64, QED 0.08
Compound (SMILES): NC(=S)NNc1ncnc2c1cnn2-c1ccccc1
InChIKey: RVGOKJBWPSYAFH-UHFFFAOYSA-N
Target: Arginase (SINGLE PROTEIN), Leishmania amazonensis
UniProt: O96394
Assay: Inhibition of recombinant Leishmania amazonensis arginase expressed in Escherichia coli using L-arginine as substrate
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 285.34, ALogP 0.98, HBA 6, HBD 3, PSA 93.68, QED 0.49
Compound (SMILES): CN1CCN(c2ccnc(SCc3ccccc3Cl)n2)CC1
InChIKey: AZDMGWISCRVLCK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5-HT6R (unknown origin) assessed as inhibitory constant
Measurement: Ki = 8883 nM (pChEMBL 5.050000190734863)
Descriptors: MW 334.88, ALogP 3.17, HBA 5, HBD 0, PSA 32.26, QED 0.63
Compound (SMILES): COC1(c2ccccc2)CCN(C(=O)c2cnn(-c3nc4c(c(=O)[nH]3)CCC4)c2C)CC1
InChIKey: NKAOYJNONMEOCU-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 433.51, ALogP 2.53, HBA 6, HBD 1, PSA 93.11, QED 0.68
Compound (SMILES): COc1ccc(C2CN(C(=O)CC3CCN(C#N)C3)C2)cc1
InChIKey: ORKDWGOHENYQPI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 299.37, ALogP 1.81, HBA 4, HBD 0, PSA 56.57, QED 0.8
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCC(NC(=O)OC(C)(C)C)CC4)cc3n2)cc1Cl
InChIKey: WVCZSGIXJYBWPU-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 = 34.1 nM (pChEMBL 7.46999979019165)
Descriptors: MW 487, ALogP 5.17, HBA 7, HBD 1, PSA 77.33, QED 0.54
Compound (SMILES): Nc1ncnc2c1c(I)cn2[C@H]1[C@H](O)[C@H](O)[C@]2(CO)C[C@H]12
InChIKey: IUCXONHNPHDHSF-WGDVLSMGSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human adenosine kinase assessed as effect on reduced nicotinamide-adenine dinculeotide appearance using inosine as substrate in presence of NAD, ATP incubated for 4 hrs by IMPDH based coupled enzymatic assay based non-isotopic method
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 402.19, ALogP -0.11, HBA 7, HBD 4, PSA 117.42, QED 0.52
Compound (SMILES): COc1cc(CCNc2nc(C#Cc3ccccc3)nc3c2ncn3[C@H]2[C@H](O)[C@H](O)[C@@H]3C[C@@H]32)ccc1O
InChIKey: VNPDINLPSRFSFN-OMUDAWCKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 5390 nM (pChEMBL 5.269999980926514)
Descriptors: MW 497.56, ALogP 2.51, HBA 9, HBD 4, PSA 125.55, QED 0.3
Compound (SMILES): C=CCOc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(=O)O)[C@@H](C)CC)cc1
InChIKey: DKENMTBREXVSED-ZHAIKXSGSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 966.15, ALogP -1.05, HBA 12, HBD 12, PSA 344.05, QED 0.02
Compound (SMILES): Cc1c(C(=O)N2CC(N3CCCC(F)(F)C3)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: VUFSVAAJRYUWOG-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 417.42, ALogP 1.07, HBA 7, HBD 1, PSA 91.53, QED 0.69
Compound (SMILES): C[N+](C)(CC#CCOC1=NOCC1)CCCCCCCCCC[N+](C)(C)CC#CCOC1=NOCC1.[Br-].[Br-]
InChIKey: KKWMJTBCZCDULU-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in HEK293T cells co-expressing Galpha subunit and PLC-beta3 by split luciferase complementation assay
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 504.72, ALogP 3.77, HBA 6, HBD 0, PSA 61.64, QED 0.19
Compound (SMILES): Cc1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)sc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: HLLVAQZYLOPCMB-KRWDZBQOSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITSI-labelled BID binding to human MCl-1 (171 to 327 residues) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 546.98, ALogP 4.96, HBA 5, HBD 3, PSA 112.57, QED 0.37
Compound (SMILES): CC(C)OC(=O)C(C)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc(-c3ccccc3)nn2C)cc1
InChIKey: DKJHFFDOXJXNMU-QNSVNVJESA-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 = 78161 nM (pChEMBL 4.110000133514404)
Descriptors: MW 483.59, ALogP 3.69, HBA 7, HBD 1, PSA 107.36, QED 0.49
Compound (SMILES): CCn1ccc(NC(=O)c2ccc3nc(C(O)(c4ccccc4F)c4ccccc4F)n(C)c3c2)n1
InChIKey: VAGWBLWOGLXCEI-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT116 cells pre-incubated for 2 hrs before [1,2-14C] sodium acetate addition and measured after 3 hrs by [14C]-Acetate uptake assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 487.51, ALogP 4.6, HBA 6, HBD 2, PSA 84.97, QED 0.37
Compound (SMILES): OCC1CCCN(Cc2ccccc2)C1
InChIKey: GEXYNZFTVPXBBB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus-infected BTI-TN-5B1-4 cells assessed as inhibition of H2O2 production using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red reagent based fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 205.3, ALogP 1.89, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): COc1ccc2cc(C(=O)CCN3CCCCC3)c(=O)oc2c1.Cl
InChIKey: AZMVZRQBKAHIGE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins by horse-radish peroxidase-coupled amplex red reagent-based fluorescence spectrophotometric method
Measurement: IC50 = 12180 nM (pChEMBL 4.909999847412109)
Descriptors: MW 315.37, ALogP 2.86, HBA 5, HBD 0, PSA 59.75, QED 0.63
Compound (SMILES): Cc1cccc(C#CC=C2CCN(C(=O)N(C)C(C)(C)C)CC2)n1
InChIKey: MBRQXVVRMDOUAR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]MPEP from rat mGlu1 receptor expressed in CHO-TREx cell membranes after 30 mins by liquid scintillation spectrometric analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 325.46, ALogP 3.61, HBA 2, HBD 0, PSA 36.44, QED 0.68
Compound (SMILES): Cc1ccc(-c2cn(Cc3ccccc3F)nn2)cc1C(=O)NCCN1CCOCC1
InChIKey: KUTXVVCAKYPQFB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE preincubated for 6 mins followed by addition of S-butyrylthiocholine iodide by Ellman's method
Measurement: IC50 = 47230 nM (pChEMBL 4.329999923706055)
Descriptors: MW 423.49, ALogP 2.5, HBA 6, HBD 1, PSA 72.28, QED 0.63
Compound (SMILES): CCc1cc(-c2n[nH]c3ccnc(NC4CCOCC4)c23)n(C)n1
InChIKey: IBRNHZVIHONHSU-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant catalytic domain (970 to 2527 residues) expressed in insect cells using RtGWWRFYTLRRARQGNTKQR as substrate measured after 180 mins in presence of [gamma33P]ATP by topcount method
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 326.4, ALogP 2.51, HBA 6, HBD 2, PSA 80.65, QED 0.77
Compound (SMILES): Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)n2)cc1F
InChIKey: FWPWZSSWINQBHB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 using histone as substrate after 1 hr in presence of biotinylated NAD+ by ELISA
Measurement: IC50 = 0.8318 nM (pChEMBL 9.079999923706055)
Descriptors: MW 639.67, ALogP 3.03, HBA 10, HBD 2, PSA 146.46, QED 0.27
Compound (SMILES): COc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]2F)c2ncnc(N)c12
InChIKey: CJPZKCWNOSJROB-WAUSKZQCSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 378.34, ALogP -1.77, HBA 11, HBD 3, PSA 177.7, QED 0.54
Compound (SMILES): CCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1cc(F)cc(-c2cnc3cnccn23)c1
InChIKey: TWNCKQAEKATYMQ-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of recombinant human GST-tagged DDR1 catalytic domain (440 to 876 residues) expressed in baculovirus expression system using Fluorescein-poly GAT as substrate incubated for 1 hr in presence of ATP by LanthaScreen Eu kinase assay
Measurement: IC50 = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 504.49, ALogP 7.04, HBA 4, HBD 1, PSA 59.29, QED 0.26
Compound (SMILES): CS(=O)(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NS(C)(=O)=O)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1
InChIKey: VIXDWXQVXWNJMD-DXPXTPKUSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7 replicon cells assessed as reduction in subgenomic viral RNA replication treated for 2 days followed by compound washout and subsequent compound dosing measured after 1 day by SEAP reporter gene assay
Measurement: EC50 = 149.3 nM (pChEMBL 6.829999923706055)
Descriptors: MW 881.14, ALogP 7.51, HBA 10, HBD 2, PSA 158.74, QED 0.12
Compound (SMILES): O=c1ccc2cc(/N=C/c3ccc(F)cc3)ccc2o1
InChIKey: ALVSUYDOTINZNT-VCHYOVAHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 267.26, ALogP 3.68, HBA 3, HBD 0, PSA 42.57, QED 0.52
Compound (SMILES): C[C@@H](O)[C@H](N)c1nc2cc(C(C)(C)C)ccc2[nH]1
InChIKey: KDCSGTJITXKXPU-PELKAZGASA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 expressed in HEK cells by patch-clamp electrophysiology method
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 247.34, ALogP 2.24, HBA 3, HBD 3, PSA 74.93, QED 0.76
Compound (SMILES): O=c1c2ccccc2nnn1Cc1cc[n+](Cc2ccccc2[N+](=O)[O-])cc1
InChIKey: IPAFJSSJLYZZPQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE pre-incubated for 5 mins before acetylthiocholine iodide substrate addition and measured after 15 mins by Ellman's method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 374.38, ALogP 2.08, HBA 6, HBD 0, PSA 94.8, QED 0.3
Compound (SMILES): CC(C)c1ccc(CSc2nc(SCc3ccccc3F)[nH]c(=O)n2)cc1
InChIKey: PQOKYGHKZKGMOQ-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2alpha using supercoiled pNO1 plasmid as substrate after 30 mins by HTS assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 401.53, ALogP 5.01, HBA 5, HBD 1, PSA 58.64, QED 0.56
Compound (SMILES): COC(=O)N[C@H]1CCC[C@@H]1[C@](CN1CCCCC1)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(S(=O)(=O)C4CN(C(=O)/C=C/CN(C)C)C4)cc3)C2)CC1
InChIKey: LDZSXMDCTIKQIQ-KQAQRFHNSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of fluorescent labeled tracer binding to Menin (unknown origin) after 1 hr by fluorescence polarization competitive binding assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 807.09, ALogP 5.02, HBA 9, HBD 1, PSA 105.74, QED 0.26
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)CCc2cc(-c3nnc(-c4ccccc4I)[nH]3)ccc21
InChIKey: UOFVPKOXNBMHER-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) using butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 566.46, ALogP 6.46, HBA 3, HBD 1, PSA 44.81, QED 0.26
Compound (SMILES): COc1ccc(CN[C@H]2CCN(c3ccn4cc(-c5cc(Cl)c(OC)cc5OC)nc4c3)C2)cc1
InChIKey: KUTBYCIBGUOQFV-IBGZPJMESA-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 = 8.81 nM (pChEMBL 8.050000190734863)
Descriptors: MW 493.01, ALogP 5.05, HBA 7, HBD 1, PSA 60.26, QED 0.37
Compound (SMILES): CC(C)CNC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCSCCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@@H](Cc2cccs2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: MSEVOHMOXDMQLZ-QFKAHRFRSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at recombinant human V2 receptor expressed in HEK293 cells measured after 5 hrs by cAMP response element driven luciferase reporter gene assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 1061.73
Compound (SMILES): COc1ccc(/C=C2\NC(=O)[C@@H]3Cc4cc(OC)c(OC)cc4[C@@H](c4ccccc4Cl)N3C2=O)cc1OC
InChIKey: FPWVQNXWBYOCGU-NWANQZCCSA-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 = 39300 nM (pChEMBL 4.409999847412109)
Descriptors: MW 535, ALogP 4.39, HBA 6, HBD 1, PSA 86.33, QED 0.47
Compound (SMILES): C[C@@H]1CC(=O)O[C@@]12CC[C@@]1(C)C2=CC(=O)[C@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]21C
InChIKey: TUVXZFRJBJGPCX-CVLYPPSVSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of FXR (unknown origin) transfected in HepG2 cells co-expressing pBSEP/pGL4.74 incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 7320 nM (pChEMBL 5.130000114440918)
Descriptors: MW 412.57, ALogP 5.05, HBA 4, HBD 0, PSA 60.44, QED 0.52
Compound (SMILES): CCc1nc(NC(C)=O)[nH]c1-c1cn(S(=O)(=O)c2ccccc2)c2ccc(OC)cc12
InChIKey: FHSXVGDJUGQOBP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells incubated for 1 hr by liquid scintillation counter method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 438.51, ALogP 3.8, HBA 6, HBD 2, PSA 106.08, QED 0.48
Compound (SMILES): C/C=C/C(=O)Nc1ccc(CNc2cc(Nc3cnn(C)c3)ncn2)cc1
InChIKey: MGQLDICELQMPIY-ONEGZZNKSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and further incubated for 30 mins and subsequently measured after 1 hr by HTRF assay
Measurement: IC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 363.43, ALogP 3.08, HBA 7, HBD 3, PSA 96.76, QED 0.56
Compound (SMILES): CCN(Cc1ccc(NC(C)=O)cc1)C(=O)Cn1c2ccccc2c2ccccc21
InChIKey: VYESHCDKCLVLGW-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from wild-type human TSPO expressed in HEK293 cell membranes after 90 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 399.49, ALogP 4.8, HBA 3, HBD 1, PSA 54.34, QED 0.51
Compound (SMILES): O=C(CCNCCc1cccnc1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2
InChIKey: YIAHFXYJZAQRDX-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 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 464.62, ALogP 3.62, HBA 8, HBD 3, PSA 91.83, QED 0.35
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)OC(C)(C)C
InChIKey: NRWHULSGCUUXPI-DNQXCXABSA-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 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 653.67, ALogP 4.25, HBA 9, HBD 4, PSA 193.94, QED 0.05
Compound (SMILES): Cc1cc(-c2ccco2)cc(C(=O)NNS(=O)(=O)c2ccccc2)c1F
InChIKey: LLSZZONYYVUDJE-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 374.39, ALogP 3.02, HBA 4, HBD 2, PSA 88.41, QED 0.67
Compound (SMILES): Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)C(C)(C)C(=O)OC(C)(C)C)cc3)n(C)c2c1
InChIKey: GXVDJIHEWLARQO-QGZVFWFLSA-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 = 5054 nM (pChEMBL 5.300000190734863)
Descriptors: MW 533.09, ALogP 5.53, HBA 6, HBD 1, PSA 94.47, QED 0.42
Compound (SMILES): CC(C)(CS(=O)(=O)c1ccc(-c2cc(F)cc(F)c2)cc1)C(=O)N[C@H](C#N)CC(N)=O
InChIKey: HHZIJHPHIIYJDX-KRWDZBQOSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-AMC as substrate measured for every 2 mins for 60 mins by fluorescence-based microplate reader analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 449.48, ALogP 2.32, HBA 5, HBD 2, PSA 130.12, QED 0.64
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(C4CCNCC4)c(Cl)c3)sc2n1
InChIKey: SEELYWGRQNUGEC-UHFFFAOYSA-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 428.99, ALogP 4.28, HBA 5, HBD 3, PSA 80.04, QED 0.57
Compound (SMILES): CCCCCCC(Sc1nc2ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2s1)C(=O)O
InChIKey: FWHILFHPRINYBC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Partial agonist activity at Gal4-fused PPARalpha LBD (unknown origin) expressed in HEK293T cells after 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 520.74, ALogP 6.91, HBA 6, HBD 2, PSA 96.36, QED 0.21
Compound (SMILES): COc1ccc(-c2noc(CCO)c2-c2ccc(OC)cc2)cc1
InChIKey: IHJUPVGPRVDYAQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate by colorimetric assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 325.36, ALogP 3.56, HBA 5, HBD 1, PSA 64.72, QED 0.75
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)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](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: QTAMGUIPFQWOFP-NTIYZCQVSA-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 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 1618.77
Compound (SMILES): Cl.NOC(c1ccccc1)c1cc(C(F)(F)F)ccc1F
InChIKey: MJNFMINHXUSSMI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) using L-tryptophan as substrate by spectrophotometric method
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 285.24, ALogP 3.82, HBA 2, HBD 1, PSA 35.25, QED 0.69
Compound (SMILES): CCCC(=O)NCCCc1cc(OC)ccc1F
InChIKey: FVIWOORYRUJEKQ-UHFFFAOYSA-N
Target: Melatonin receptor type 1C (SINGLE PROTEIN), Xenopus laevis
UniProt: P49219
Assay: Agonist activity at Melatonin receptor type 1C in Xenopus laevis melanophores assessed as induction of pigment aggregation response by microtiter plate reader based absorbance detection assay
Measurement: EC50 = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 253.32, ALogP 2.68, HBA 2, HBD 1, PSA 38.33, QED 0.76
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCC[C@H](NCC5CCCCC5)C4)cc3n2)cc1Cl
InChIKey: LLSYOISVBQYMBW-FQEVSTJZSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 483.06, ALogP 5.81, HBA 6, HBD 1, PSA 51.03, QED 0.46
Compound (SMILES): COc1ccc(-c2ccc(NS(=O)(=O)c3ccccn3)c3ncccc23)cc1Cl
InChIKey: SZUQKHSPWPMWMA-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition recombinant human N-terminal 6His-tagged GLO1 (2 to 184 residues) expressed in Escherichia coli using MG as substrate preincubated for 15 to 20 mins followed by substrate addition and measured every 1 min for 8 mins
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 425.9, ALogP 4.76, HBA 5, HBD 1, PSA 81.18, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)/C(Cc2ccc(O)c(Br)c2)=N/O)cc1
InChIKey: AMSIPNAIOBBWAD-XSFVSMFZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 expressed in Escherichia coli BL21 (DE3) by stopped-flow CO2 hydration assay
Measurement: Ki = 72.6 nM (pChEMBL 7.139999866485596)
Descriptors: MW 442.29, ALogP 1.49, HBA 6, HBD 4, PSA 142.08, QED 0.3
Compound (SMILES): COC(=O)C(C)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3cc(Cl)ccc3n2C)cc1
InChIKey: YKNVOYAGOFZGGI-KWCCSABGSA-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 = 3046 nM (pChEMBL 5.519999980926514)
Descriptors: MW 462.96, ALogP 3.66, HBA 6, HBD 1, PSA 94.47, QED 0.56
Compound (SMILES): Cc1c(CNC(=O)c2csc(CCNCc3nc4ccccc4[nH]3)n2)cnn1C
InChIKey: QWVIXWBIZXRKRL-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as reduction in Fpn-mediated iron efflux incubated overnight by iron regulatory element -driven beta-lactamase reporter gene assay
Measurement: EC50 = 6560 nM (pChEMBL 5.179999828338623)
Descriptors: MW 409.52, ALogP 2.32, HBA 7, HBD 3, PSA 100.52, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N/N=C/c2ccc(-n3ccnc3)cc2)cc1
InChIKey: NTTAABZMCNCTIG-RGVLZGJSSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki = 129.8 nM (pChEMBL 6.889999866485596)
Descriptors: MW 369.41, ALogP 1.28, HBA 6, HBD 2, PSA 119.44, QED 0.52
Compound (SMILES): COc1ccc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2cccc(Cl)c2)cc1
InChIKey: VTHHNXQVCOMVAW-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux pre-incubated for 30 mins before Hoechst 33342 addition and measured for 120 mins by microplate reader analysis
Measurement: IC50 = 883 nM (pChEMBL 6.050000190734863)
Descriptors: MW 416.91, ALogP 5.62, HBA 2, HBD 1, PSA 45.33, QED 0.47
Compound (SMILES): Cc1cc(CC(C)NCCC(=O)Nc2sc3c(c2-c2nc4cnccc4s2)CCNC3)on1
InChIKey: RCJVMVSXZUEJRL-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 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 482.64, ALogP 3.91, HBA 9, HBD 3, PSA 104.97, QED 0.35
Compound (SMILES): Cc1c(C(=O)NCc2cccc(S(C)(=O)=O)c2)cnn1-c1ccc(Cl)cc1
InChIKey: OKXMHUFTAWLBRN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha-induced calcium flux by Fluo-4 NW or Calcium 4 dye based FLIPR TETRA assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 403.89, ALogP 3.17, HBA 5, HBD 1, PSA 81.06, QED 0.71
Compound (SMILES): CC(C)CS(=O)(=O)Nc1cccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)c1
InChIKey: SENOTLIGBLGKGP-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Displacement of Alexafluor labelled kinase tracer236 from biotinylated C-terminal Avi-tagged AAK1 kinase domain (31 to 396 residues) (unknown origin) expressed in Escherichia coli measured after 1.5 hrs by TR-FRET assay
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 412.52, ALogP 3.98, HBA 4, HBD 3, PSA 103.95, QED 0.55