lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)n1c(CNc2cccc(C(=O)NCc3ccccc3)c2)nnc1-c1ccncc1
InChIKey: SGGQLVSCPDXQCB-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 expressed in HEK-B2 cells assessed as isoproterenol-stimulated cAMP accumulation preincubation for 20 mins followed by isoproterenol stimulation measured after 20 mins by cAMP ALPHA-screen assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.52, ALogP 4.46, HBA 6, HBD 2, PSA 84.73, QED 0.43
Compound (SMILES): COc1cc(CNC(=O)C#Cc2cn(Cc3ccc(C(N)=O)cc3)c(=O)[nH]c2=O)ccc1F
InChIKey: DEHOOGQJQMRJJL-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of C-terminal tagged human recombinant MMP13 catalytic domain expressed in Escherichia coli using (5-FAM/QX) FRET peptide as substrate by fluorescence assay
Measurement: IC50 = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 450.43, ALogP 0.5, HBA 6, HBD 3, PSA 136.28, QED 0.47
Compound (SMILES): CCOc1ccc(-c2cc3c(N[C@@H]4CC[C@](C)(N)C4(C)C)c(C(N)=O)cnn3c2)cn1
InChIKey: LFWYTNFEDRUBES-JPYJTQIMSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 (unknown origin) after 3 hrs by Caliper assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 422.53, ALogP 3.21, HBA 7, HBD 3, PSA 120.56, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: MZCJQCUNQFZSCL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 464.59, ALogP 2.68, HBA 5, HBD 2, PSA 95.74, QED 0.56
Compound (SMILES): O=C(O)CCc1ccc(OCc2ccccc2SC(F)(F)F)c(CO)c1
InChIKey: KVFMBXQGPJRDLB-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human U2OS cells co-expressing Galpha16 assessed as calcium mobilization by Fluo-4 dye based FLIPR assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 386.39, ALogP 4.39, HBA 4, HBD 2, PSA 66.76, QED 0.66
Compound (SMILES): COc1ccc2ncc(/C=C/c3cccc(C(F)(F)F)c3)n2n1
InChIKey: JNNGGJDFTJICDZ-AATRIKPKSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST tagged recombinant mouse CLK1 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 319.29, ALogP 3.93, HBA 4, HBD 0, PSA 39.42, QED 0.73
Compound (SMILES): OC[C@H]1O[C@@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cccc(F)c4)nn3)[C@H]2O)[C@H](O)[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O
InChIKey: RZMQTPWDGUYZLW-MQFIMZJJSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-[4-(3,4,5-trifluorophenyl)-1H-1,2,3-triazol-1-yl]-1,1'-sulfanediyl-di-beta D-galactopyranoside from human galectin 3 C-terminal domain expressed in Escherichia coli BL21(DE3) by competitive fluorescence polarization assay
Measurement: Kd = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 680.71, ALogP 0.52, HBA 16, HBD 6, PSA 201.26, QED 0.13
Compound (SMILES): C[C@@H](Oc1cc2onc(CCC(=O)O)c2cc1Cl)c1ccccn1
InChIKey: WPAHVUADNLXSOM-SNVBAGLBSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Competitive inhibition of full length human GST-tagged KMO expressed in baculovirus infected Sf9 insect cell membranes using kynurenine as substrate measured after 1 hr by RapidFire high-throughput mass spectrometric analysis
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 346.77, ALogP 4.03, HBA 5, HBD 1, PSA 85.45, QED 0.72
Compound (SMILES): O=C(CCCN1CCN(c2cccc(Cl)c2Cl)CC1)Nc1ccn2nccc2c1
InChIKey: PELJKMLXUPTOKG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine D3 receptor expressed in CHO cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 432.36, ALogP 4.18, HBA 5, HBD 1, PSA 52.88, QED 0.64
Compound (SMILES): c1ccc(C2(c3ccccc3)COCC(CNCCOc3ccccn3)O2)cc1
InChIKey: KEMLNXFOLRBJAU-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from recombinant human alpha-1a adrenergic receptor expressed in CHO cell membranes after 30 mins by liquid scintillation counting method
Measurement: Ki = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 390.48, ALogP 3.41, HBA 5, HBD 1, PSA 52.61, QED 0.6
Compound (SMILES): CC1(N)CCN(c2nc(-c3ccc4cc(Br)ccc4c3)cs2)CC1
InChIKey: IJQCDAAODIMGGK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TC-PTP (unknown origin) expressed in Escherichia coli BL21(DE3) using DIFMUP as substrate preincubated for 20 mins followed by substrate addition measured after 20 mins by phosphatase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.36, ALogP 5.04, HBA 4, HBD 1, PSA 42.15, QED 0.65
Compound (SMILES): O=S(=O)(NCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1cccc(Cl)c1
InChIKey: HQRNKAQTZUDDEM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-imipramine from human serotonin transporter expressed in HEK-293 cell membranes after 30 mins by scintillation counting
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 464.42, ALogP 4.93, HBA 3, HBD 2, PSA 65.2, QED 0.49
Compound (SMILES): COc1ccc(F)cc1C1CC1CNCc1ccsc1OC.Cl
InChIKey: XYHLYANRBAAHET-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in Flp-IN HEK293 cells assessed as induction of calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 321.42, ALogP 3.8, HBA 4, HBD 1, PSA 30.49, QED 0.84
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H](NC(=O)c2cccc(F)c2)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: LLQUXMYKDFUCSC-DMZJWBPISA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGlu2 receptor expressed in HEK cells assessed as inhibition of forskolin-stimulated cAMP formation after 20 mins by HTRF assay
Measurement: EC50 = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 322.29, ALogP 0.06, HBA 4, HBD 4, PSA 129.72, QED 0.62
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: QWBMYZNGVTYTEC-RBGIAVJZSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZ39
Assay: Agonist activity at mouse NMUR2 expressed in CHO cells assessed as induction of Ca2+ flux measured for 180 secs by Fluo 4-AM dye-based FLIPR assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1150.31
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1OCc1ccccc1SC(F)(F)F
InChIKey: MIVPJMLTMUJBEZ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human U2OS cells co-expressing Galpha16 assessed as calcium mobilization by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 370.39, ALogP 5.2, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCC(c2ccccc2)CC1
InChIKey: CDAYEBKMDIJVNY-UHFFFAOYSA-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 cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 348.49, ALogP 4.24, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(CCCn2cc(-c3ncnc4[nH]ccc34)cn2)cc1)NO
InChIKey: XUDWZNDDTLRWKX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG His tagged full length human recombinant HDAC1 (1 to 482 residues) expressed in baculovirus infected sf21 cells using RHKKAc as substrate in presence of ATP
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 489.58, ALogP 4.24, HBA 7, HBD 4, PSA 137.82, QED 0.13
Compound (SMILES): COc1cc(COc2ccc3c(c2)NCCN([C@H](C)C(=O)NO)S3)cc(OC)c1
InChIKey: QAPSQZCEKHBYDI-CYBMUJFWSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human PBMC assessed as inhibition of LPS-stimulated TNFalpha production
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 419.5, ALogP 2.91, HBA 8, HBD 3, PSA 92.29, QED 0.36
Compound (SMILES): Cn1nnc2c(C(=O)NOS(N)(=O)=O)ncn2c1=O
InChIKey: UJNHBHKVLXJTPG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 289.23, ALogP -3.31, HBA 10, HBD 2, PSA 163.57, QED 0.55
Compound (SMILES): CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(OCC(O)CO)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: RWZQHGBQESONAD-HXECPNOHSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: In Vitro Human SGLT2 Inhibition Assay: Human sodium/glucose co-transporter type 2 (SGLT2; accession number P31639; GI:400337) was cloned into pIRESpuro2 vector for mammalian expression (construct: HA-SGLT2-pIRESpuro2). HEK293 cells were transfected with the human HA-SGLT2-pIRESpuro2 vector and the bulk stable cell line was selected in presence of 0.5 μg/mL of puromycin. Human HA-SGLT2 cells were maintained in DMEM media containing 10% FBS, 1% GPS and 0.5 μg/mL of puromycin. The HEK293 cells expressing the human HA-SGLT2 were seeded in 384 well plates (30,000 cells/well) in DMEM media containing 10% FBS, 1% GPS and 0.5 μg/mL of puromycin, then incubated overnight at 37 C, 5% CO2. Cells were then washed with uptake buffer (140 mM NaCl, 2 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 10 mM HEPES, 5 mM Tris, 1 mg/mL bovine serum albumin (BSA), pH 7.3). Twenty microliters of uptake buffer with or without testing compounds were added to the cells. Then, 20 microliters of uptake buffer containing 14C-AMG (100 nCi) were added to the cells. The cell plates were incubated at 37° C., 5% CO2 for 1-2 hours. After washing the cells with uptake buffer, scintillation fluid was added (40 microliters/well) and 14C-AMG uptake was measured by counting radioactivity using a scintillation coulter (TopCoulter NXT; Packard Instruments).
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 450.55, ALogP 1.16, HBA 8, HBD 5, PSA 119.61, QED 0.41
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N3)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2
InChIKey: VIVAOOXRWWNIBY-JBFQZJQHSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor protease preincubated for 30 mins prior to addition of substrate containing fluorescent proteins CyPet and YPet measured every 2 mins for 3 hrs by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 2413.94
Compound (SMILES): COCCn1cc(-c2ccncc2)c2ccncc21
InChIKey: OVRGOPVESVCREL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of full-length recombinant human GST-tagged Dyrk1a expressed in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 60 mins by TR-FRET based Lantha-screen Eu kinase assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 253.31, ALogP 2.74, HBA 4, HBD 0, PSA 39.94, QED 0.72
Compound (SMILES): COc1cc(Br)c(C[C@H]2C[C@H]2C(=O)O)c(Br)c1OC
InChIKey: JYYXECVMEBTPHQ-RNFRBKRXSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 by stopped-flow CO2 hydration method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 394.06, ALogP 3.49, HBA 3, HBD 1, PSA 55.76, QED 0.83
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CNCCN4CCOCC4)c3)c(=O)n12
InChIKey: QXALODMNQYKXPN-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human His6-tagged PI3Kgamma (144 to 1102 residues) using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 >= 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 544.69, ALogP 3.18, HBA 11, HBD 3, PSA 133.6, QED 0.27
Compound (SMILES): O=C(O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2ncsc2c1
InChIKey: OQDQIFQRNZIEEJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Transactivation of mouse GAL4-fused PPARalpha LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 434.93, ALogP 4.55, HBA 6, HBD 1, PSA 89.26, QED 0.48
Compound (SMILES): N#Cc1ccccc1CN1CCC(NC(=O)c2ccc(Cl)cc2Cl)CC1
InChIKey: PNVHAOFCDKXBDN-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48066
Assay: Inhibition of human GAT3 expresses in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 388.3, ALogP 4.26, HBA 3, HBD 1, PSA 56.13, QED 0.85
Compound (SMILES): Cc1ccc(Oc2ccnc3cc(-c4cnn(C5CCNCC5)c4)ccc23)cc1
InChIKey: VPVLPCIBKVWFDT-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human ALK L1152R mutant (1093 to 1411 residues) expressed in baculovirus expression system using 5'FAM-KKSRGDYMTMQIG-CONH as substrate preincubated for 15 mins followed by addition of ATP measured after 1 hr by microfluidic mobility shift assay
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 384.48, ALogP 5.12, HBA 5, HBD 1, PSA 51.97, QED 0.53
Compound (SMILES): c1ccc2c(NCCNc3ncnc4cc(OCC5CCN(CCNc6ccnc7ccccc67)CC5)ccc34)cccc2c1
InChIKey: HVPYXDODTWPWJZ-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of full length His-tagged human DNMT1 using SAM/[methyl-3H]SAM assessed as reduction of methylation in biotinylated hemimethylated DNA duplex after 1 hr by scintillation counting method
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 597.77, ALogP 7.06, HBA 8, HBD 3, PSA 87.23, QED 0.13
Compound (SMILES): Cc1ccc(NCc2cc([C@]3(C)CCSC(N)=N3)c(F)cc2F)nc1
InChIKey: ZZYSRRFOAYTMKM-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using biotin-GLTNIKTEEISEISYEVEFR-C[oregon green]KK-OH as substrate after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 73500 nM (pChEMBL 4.130000114440918)
Descriptors: MW 362.45, ALogP 3.95, HBA 5, HBD 2, PSA 63.3, QED 0.86
Compound (SMILES): NC(=O)c1cccc(-c2ccc(OC(=O)NCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2)c1
InChIKey: QIVWZHLPLMDRRN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at recombinant human CB1 receptor expressed in CHO-K1 cells assessed as increase in cAMP accumulation after 20 mins by HTRF assay
Measurement: EC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 527.45, ALogP 5.06, HBA 5, HBD 2, PSA 87.9, QED 0.4
Compound (SMILES): O=c1ccc2c(N3CCCN(CCCCOc4ccn5nccc5c4)CC3)ccc(O)c2[nH]1
InChIKey: TYDUDPVGSUDIDV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3R expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 447.54, ALogP 3.25, HBA 7, HBD 2, PSA 86.1, QED 0.42
Compound (SMILES): C=CC(=O)Nc1c(C)cccc1Nc1ncc(OCc2c(Cl)c(OC)cc(OC)c2Cl)cn1
InChIKey: BCZSKULSFOISIZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of His-tagged cytoplasmic recombinant human FGFR4 (781 to 1338 residues) expressed in baculovirus expression system using Tyr 4 peptide as substrate incubated for 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.36, ALogP 5.56, HBA 7, HBD 2, PSA 94.6, QED 0.38
Compound (SMILES): CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)Cn2cc(nn2)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: PXAABUPNKZZNCO-RTSXVRDDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at EYFP-fused human MC4R expressed in HEK293 cells assessed as increase in cAMP accumulation after 30 mins by luminescent enzymatic complementation based assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 1077.29
Compound (SMILES): O=C(CCCCN1C(=O)[C@H](Cc2ccccc2)N=C(c2ccccc2)c2ccccc21)NO
InChIKey: GMBOVOFMFHOGMM-QHCPKHFHSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human KDAC8 after 60 mins by fluorescence assay
Measurement: IC50 = 12670 nM (pChEMBL 4.900000095367432)
Descriptors: MW 441.53, ALogP 4.16, HBA 4, HBD 2, PSA 82, QED 0.31
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CSCSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O
InChIKey: GZYPMISCHHGDPH-XYPRFZJKSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated K-Ras G12D mutant (unknown origin) assessed as reduction in SOS1 (564 to 1049 residues)-mediated BODIPY-GDP-GTP exchange after 1 hr in presence of DTT by TR-FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 2575.09
Compound (SMILES): CC(C)C[C@H]1C[C@@H](C)[C@]2(C(=O)Nc3ccc(F)cc32)N1C(=O)c1cn(Cc2ccccc2)cn1
InChIKey: CFOBSDBTRZXUQZ-AIFCEMJISA-N
Target: Eukaryotic initiation factor 4A-III (SINGLE PROTEIN), Homo sapiens
UniProt: P38919
Assay: Inhibition of MLN51-induced full length recombinant human N-terminal His6/SUMO-tagged eIF4A3 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 460.55, ALogP 4.81, HBA 4, HBD 1, PSA 67.23, QED 0.59
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4ccc(C#N)cc4)cc23)CC[C@]1(C)N
InChIKey: BMXQAKOQKCSXGC-XXBNENTESA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 (unknown origin) after 3 hrs by Caliper assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 402.5, ALogP 3.29, HBA 6, HBD 3, PSA 122.23, QED 0.62
Compound (SMILES): O=C1CCc2ccc(OCCCCCCN3CCc4ccccc4C3)cc2N1
InChIKey: BIIFFVLUGVJJJX-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 kynuramine as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 378.52, ALogP 4.57, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: ZSFIFKGBBGRAMV-XJIZABAQSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZ39
Assay: Agonist activity at mouse NMUR2 expressed in CHO cells assessed as induction of Ca2+ flux measured for 180 secs by Fluo 4-AM dye-based FLIPR assay
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 1232.46
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)c(C#Cc4cncc(N5CCOCC5)c4)c3)cc2C(F)(F)F)CC1
InChIKey: MPYUMMWCLQVMLG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of recombinant FGFR3 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 598.07, ALogP 4.99, HBA 6, HBD 1, PSA 60.94, QED 0.42
Compound (SMILES): Cn1nc(-c2cnc(N)c(-c3cn[nH]c3)n2)nc1C1(c2ccccc2)CC1
InChIKey: RJOTUMAUCUPABW-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human His6-tagged PI3K p110beta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 358.41, ALogP 2.32, HBA 7, HBD 2, PSA 111.19, QED 0.58
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2ccc(C(=O)O)c4ccn(C)c24)C3=O)cc(C)c1Cl
InChIKey: BEMIPHFYAIZMHC-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-Bak-BH3 binding to MBP-fused MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL after 3 hrs in presence of 1% FBS by TR-FRET assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 712.68, ALogP 8.83, HBA 7, HBD 1, PSA 94.52, QED 0.16
Compound (SMILES): COC(=O)c1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccccc2-n2nccn2)C1
InChIKey: JFNKNPOSXSFDCP-NVXWUHKLSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHOK1 cells assessed as reduction in orexin A-induced calcium flux preincubated followed by orexin A addition by FLIPR assays
Measurement: IC50 = 749 nM (pChEMBL 6.130000114440918)
Descriptors: MW 446.47, ALogP 2.39, HBA 9, HBD 0, PSA 123.23, QED 0.55
Compound (SMILES): N=C(N)c1ccc(/N=N/c2c(N)ncc3ccc(Br)cc23)cc1
InChIKey: PRXMOIVSQYWNNZ-GHVJWSGMSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by [gamma33P]ATP addition measured after 2 hrs by Hotspot assay
Measurement: IC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 369.23, ALogP 4.28, HBA 5, HBD 3, PSA 113.5, QED 0.36
Compound (SMILES): COc1ccccc1CNC[C@H]1C[C@@H]1c1cc(F)ccc1OCCF.Cl
InChIKey: WOLGREOFOSUDDA-KALLACGZSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C-INI receptor isoform expressed in Flp-IN HEK293 cells assessed as induction of Gq-mediated calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 2.399 nM (pChEMBL 8.619999885559082)
Descriptors: MW 347.41, ALogP 4.08, HBA 3, HBD 1, PSA 30.49, QED 0.74
Compound (SMILES): Cn1nc(-c2cnc(N)c(-c3ccc(C(N)=O)cc3)n2)nc1C1(c2ccccc2)CC1
InChIKey: OASVVQQPBXNNOH-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human His6-tagged PI3K p110beta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 411.47, ALogP 2.7, HBA 7, HBD 2, PSA 125.6, QED 0.52
Compound (SMILES): CCN(CCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1
InChIKey: VKGYDOYSYVLFIR-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum BChE using butyrylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 336.44, ALogP 3.58, HBA 3, HBD 0, PSA 40.62, QED 0.55
Compound (SMILES): CCN1C(=O)c2ccccc2S1(=O)=O
InChIKey: DQKSIWDBRCCINU-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase-12 assessed as reduction in CO2 hydration preincubated for 10 mins measured for 5 to 10 secs by stopped flow assay
Measurement: Ki = 45.1 nM (pChEMBL 7.349999904632568)
Descriptors: MW 211.24, ALogP 0.85, HBA 3, HBD 0, PSA 54.45, QED 0.69
Compound (SMILES): CC#CCNS(=O)(=O)c1ccccc1C(=O)O
InChIKey: RYDZVTPTWSOXBZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase-12 assessed as reduction in CO2 hydration preincubated for 10 mins measured for 5 to 10 secs by stopped flow assay
Measurement: Ki = 74.6 nM (pChEMBL 7.130000114440918)
Descriptors: MW 253.28, ALogP 0.69, HBA 3, HBD 2, PSA 83.47, QED 0.77
Compound (SMILES): O=C(NCC1CCCO1)c1cnc2c(SSc3cccc4cc(C(=O)NCC5CCCO5)cnc34)cccc2c1
InChIKey: FXNCJJMCBRERPX-UHFFFAOYSA-N
Target: STAM-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: O95630
Assay: Inhibition of AMSH (unknown origin) using DiUbK63TAMRA as substrate by fluorescence assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 574.73, ALogP 5.4, HBA 8, HBD 2, PSA 102.44, QED 0.26
Compound (SMILES): NCCCC[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)NO)C1=O
InChIKey: VWISXFZVZNWODS-FQEVSTJZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay
Measurement: IC50 = 6540 nM (pChEMBL 5.179999828338623)
Descriptors: MW 422.53, ALogP 3.04, HBA 5, HBD 3, PSA 108.02, QED 0.31
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H](NC(=O)c2cccc(O)c2)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: DPFFCWQLYRMZOU-DMZJWBPISA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Agonist activity at human mGlu3 receptor expressed in HEK cells assessed as inhibition of forskolin-stimulated cAMP formation after 20 mins by HTRF assay
Measurement: EC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 320.3, ALogP -0.38, HBA 5, HBD 5, PSA 149.95, QED 0.51
Compound (SMILES): CCc1nc2ccc(N3CCN(CCO)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
InChIKey: LDIRKWUZOYVHGL-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Human ENPP2 (hENPP2) Assay: Compound IC50 values are determined in a hENPP2 (UniProtKB/SwissProt Sequence ref Q13822) biochemical assay using LPC as substrate. 5 μL of a dilution series of compound, starting from 20 μM highest concentration, 1/5 dilution, is added to the wells. hENPP2 is used at a final concentration of 1 μg/mL or 3 μg/mL (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration). The enzyme is diluted in 50 mM Tris-HCl pH 8.5, 500 mM NaCl, 5 mM KCl, 10 mM CaCl2, 0.1% fatty acid free BSA in a total volume of 10 μL. the reaction is started by the addition of 10 μL of 150 μM LPC (palmitoyl 16:0) diluted in the same buffer as described above and the mixture is incubated at 37° C. for 30 min. The reaction is terminated and choline quantified by the addition of a 25 μL of a mixture containing 0.6 U/mL of choline oxidase, 0.6 U/mL of peroxydase, 1.8 mM TOOS, 1.2 mM amino-antipyrine, 20 mM EGTA (stop-developer solution) diluted in the buffer described above. Luminescence is read on the Envision after an incubation of 30 min at room temperature (Excitation 555 nm, excitation light=70%).
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 480.61, ALogP 4.04, HBA 8, HBD 1, PSA 60.14, QED 0.43
Compound (SMILES): Cc1nc(NC2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCN(C)CC3)cn2)n1
InChIKey: OIQCBGFNCAFMQX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 2675 nM (pChEMBL 5.570000171661377)
Descriptors: MW 450.62, ALogP 4.15, HBA 9, HBD 2, PSA 82.1, QED 0.58
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCC(NCc3ccc(F)cc3)CC2)nc2ccsc12
InChIKey: YWZBTJTVSSRJBH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase E138K mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 >= 1310 nM (pChEMBL 5.882999897003174)
Descriptors: MW 501.63, ALogP 6.62, HBA 7, HBD 2, PSA 82.86, QED 0.3
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCNC(C)=O
InChIKey: JEDPSOYOYVELLZ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 = 61.1 nM (pChEMBL 7.210000038146973)
Descriptors: MW 419.53, ALogP 3.87, HBA 5, HBD 2, PSA 72.48, QED 0.49
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCc5cccs5)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: GUBKGLDQJZXPTI-PFHKOEEOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at recombinant human adenosine A2A receptor expressed in CHO cell membranes assessed as stimulation of adenylyl cyclase activity by [alpha-32P]ATP assay
Measurement: EC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 429.47, ALogP 0.5, HBA 13, HBD 3, PSA 148.92, QED 0.4
Compound (SMILES): Cn1cc2cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc2n1
InChIKey: BAPSXXUHQQELCY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus-infected BTI insect cells using p-tyramine as substrate measured for 45 mins in presence of MAOA inhibitor clorgyline by continuous fluorescence-based method
Measurement: Ki = 3.57 nM (pChEMBL 8.449999809265137)
Descriptors: MW 303.72, ALogP 3.62, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RWTGFQZJEQFICN-PSWJWLENSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells assessed as inhibition of NDP-MSH induced-cAMP accumulation after 2 hrs by alpha screen assay
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 832.74, ALogP 2.18, HBA 6, HBD 8, PSA 221.39, QED 0.03
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccccc2OC(F)F)cc1
InChIKey: PATUIJZXCQRCLB-BJMVGYQFSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase-12 preincubated for 10 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 368.36, ALogP 2.59, HBA 4, HBD 2, PSA 98.49, QED 0.77
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: XANHKAKFNIWYOE-JDFSLKTNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in HEK293 cells after 40 mins by gamma counting method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1552.76
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCSC)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: UKHIGXYNOLBFDN-SNWZINOJSA-N
Target: Nicotinic acetylcholine receptor alpha1/beta1/epsilon/delta (PROTEIN COMPLEX), Mus musculus
UniProt: P02716
Assay: Antagonist activity at mouse alpha1beta1epcilondelta nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh induced channel current after 5 mins at -70 mV holding potential by two electrode voltage clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1487.85
Compound (SMILES): O=C(NCCCc1ccc(F)cc1)c1cc2ccc(O)cc2oc1=O
InChIKey: YNGXWVIJSUJZSG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant human AKR1C2 using S-tetralol as substrate
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 341.34, ALogP 3, HBA 4, HBD 2, PSA 79.54, QED 0.55
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc[nH]2)cc1Br
InChIKey: UWXNJMVVHCDEQM-GQCTYLIASA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 bound to yeast microsomal membrane using 3-cyano-7-ethoxycoumarin as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 306.16, ALogP 3.68, HBA 2, HBD 1, PSA 42.09, QED 0.69
Compound (SMILES): O=C(COc1cccc2c(=O)[nH]ccc12)c1ccccc1
InChIKey: JJWMRRNGWSITSQ-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of full length recombinant human His6-tagged PARP10 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 279.3, ALogP 2.79, HBA 3, HBD 1, PSA 59.16, QED 0.75
Compound (SMILES): C=CC(=O)Nc1cc(Nc2n[nH]c3ccc(-c4ccc5ccccc5c4)cc23)c(OC)cc1N(C)CCN(C)C
InChIKey: QPNXLQHAJUTVIF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR delE746_A750 mutant in human HCC827 cells assessed as reduction in cell viability after 96 hrs by CellTiterGlo assay
Measurement: EC50 = 1095 nM (pChEMBL 5.960000038146973)
Descriptors: MW 534.66, ALogP 6.26, HBA 6, HBD 3, PSA 85.52, QED 0.18
Compound (SMILES): C=CCn1cc(C(=O)N(C)C2CCN(C(C)c3ccccc3)CC2)c2cc[nH]c2c1=O
InChIKey: OGCZSQWQJLMMAE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human N-terminal His6-FLAG-tagged BRD4 bromodomain 2 (unknown origin) expressed in Rosetta2 (DE3) pLysS cells after 60 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 418.54, ALogP 3.81, HBA 4, HBD 1, PSA 61.34, QED 0.62
Compound (SMILES): OCCCCc1nc(-c2ccc(F)cc2)c(-c2ccnc3[nH]c(-c4ccccc4)cc23)[nH]1
InChIKey: UVBXNSDEQMCSMK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin) assessed as decrease in ATF2 phosphorylation at Thr69/71 at 1 uM after 1 hr by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 426.5, ALogP 5.74, HBA 3, HBD 3, PSA 77.59, QED 0.29
Compound (SMILES): Cc1cc(C)cc(C2CCCN2Cc2ccc(Oc3ccc(C(N)=O)cc3F)c(Cl)c2)c1
InChIKey: ZSXFIQRCVUEZOS-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at recombinant human kappa-opioid receptor expressed in CHO cell membranes assessed as inhibition of U69593-induced [35S]GTPgammaS binding after 4 hrs by microbeta scintillation counting method
Measurement: IC50 = 9.32 nM (pChEMBL 8.029999732971191)
Descriptors: MW 452.96, ALogP 6.32, HBA 3, HBD 1, PSA 55.56, QED 0.48
Compound (SMILES): Cc1nc(N(C)C(=O)Cc2ccc(-n3cccn3)cc2)sc1S(N)(=O)=O
InChIKey: CQSIGYGAGJNSSS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human Carbonic anhydrase 9 assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 391.48, ALogP 1.49, HBA 7, HBD 1, PSA 111.18, QED 0.71
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(C#N)cn2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIKey: KOSAXZGWLWCFJE-MMTVBGGISA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 455.56, ALogP 5.58, HBA 5, HBD 1, PSA 86.45, QED 0.52
Compound (SMILES): O=C(NCc1ccn[nH]1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIKey: XQUKEAYUAYTIBV-LPHOPBHVSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15835
Assay: Inhibition of C-terminal his6-tagged human GRK1
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 452.49, ALogP 2.98, HBA 6, HBD 3, PSA 97.5, QED 0.51
Compound (SMILES): O=C(NO)c1ccc(Cn2cc(-c3ccc(CN4CCCC4)cc3)nn2)cc1
InChIKey: MTAWGBVDXCFYOF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC8 using Boc-Lys (Ac)-AMC substrate by fluorescence assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 377.45, ALogP 2.71, HBA 6, HBD 2, PSA 83.28, QED 0.51
Compound (SMILES): O=S(=O)(Nc1nc(Cl)cs1)c1cc(Cl)c(NC[C@H]2NCCC=C2c2ccc(F)cc2)cc1F
InChIKey: GBHRQRRRPLTXEK-GOSISDBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 40100 nM (pChEMBL 4.400000095367432)
Descriptors: MW 531.44, ALogP 5.39, HBA 6, HBD 3, PSA 83.12, QED 0.38
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc[nH]2)cc(OC)c1OC
InChIKey: JUMHSINXXFBTJT-VOTSOKGWSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 bound to yeast microsomal membrane using 3-cyano-7-ethoxycoumarin as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 287.31, ALogP 2.94, HBA 4, HBD 1, PSA 60.55, QED 0.66
Compound (SMILES): CCCN(CCCCOc1ccn2ncc(C=O)c2c1)[C@H]1CCc2c(O)cccc2C1
InChIKey: IYWXUSILGIBAQW-NRFANRHFSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human Dopamine D4 receptor expressed in CHO cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 421.54, ALogP 4.28, HBA 6, HBD 1, PSA 67.07, QED 0.39
Compound (SMILES): CSc1ccc2ncc(-c3ccc4[nH]ccc4c3)n2n1
InChIKey: XNYOTZHBHJIMBV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Mus musculus
UniProt: O35491
Assay: Inhibition of GST tagged recombinant mouse CLK2 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 280.36, ALogP 3.6, HBA 4, HBD 1, PSA 45.98, QED 0.57
Compound (SMILES): O=c1n(Cc2ccc(Cl)cc2)c2sc3c(c2c2ncnn12)CCN(CC1CCOCC1)C3
InChIKey: IDTOXCSJPHTASJ-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: PDE1B Inhibitory Assay: PDE1B inhibition was determined by an IMAP TR-FRET assay. The IMAP TR-FRET PDE assay was optimized for concentration of enzyme, Calmodulin, cAMP or cGMP substrate, DMSO tolerance, and incubation time. Into each well of a solid white 1536 well plate (Corning) was dispensed 250 pg full-length recombinant NH-terminal GST tagged human PDE1B enzyme (BPS Bioscience Cat #60011, San Diego, Calif.) in 2.5 μL IMAP BSA reaction buffer (Molecular Devices, Sunnyvale, Calif.) containing 10 U/ml Calmodulin and 2.5 mM CaCl2 (Sigma Aldrich.) After a brief centrifugation, 30 nl compound was added by transfer from 1 mM stock in DMSO using a Kalypsys 1536 Pintool. Plates were incubated for 5 minutes at room temperature before dispensing 1.5 μL of 533 nM 5-carboxy fluorescein (FAM)-labeled cAMP (Molecular Devices, Sunnyvale, Calif.) for a final concentration of 200 nM. After a brief centrifugation, the plates were incubated for 30 minutes at room temperature. The assay was terminated by adding 5 μL IMAP binding reagent/Tb complex (Molecular Devices, Sunnyvale, Calif.) to each well. Plates were incubated 1 hour at room temperature and read on a Viewlux multimode plate reader (Perkin Elmer). The instrument was set to excite using the DUG11 filter and measure using 490/10 nm and 520/10 nm filters. Ratios of acceptor and donor were then calculated.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 470, ALogP 3.59, HBA 8, HBD 0, PSA 64.66, QED 0.46
Compound (SMILES): Nc1ccc(C(O)P(=O)(O)CC[C@H](N)C(=O)O)cc1
InChIKey: HHOMYPVGQXHCJJ-FTNKSUMCSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist activity at mGlu8 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 288.24, ALogP 0.33, HBA 5, HBD 5, PSA 146.87, QED 0.37
Compound (SMILES): C=CC(=O)Nc1cc(Nc2n[nH]c3ccccc23)ccc1N(C)CCN(C)C
InChIKey: MLUSPHXLWLGAGE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR delE746_A750 mutant in human HCC827 cells assessed as reduction in cell viability after 96 hrs by CellTiterGlo assay
Measurement: EC50 = 9813 nM (pChEMBL 5.010000228881836)
Descriptors: MW 378.48, ALogP 3.43, HBA 5, HBD 3, PSA 76.29, QED 0.52
Compound (SMILES): CCN(CC)CCCCOc1ccc2c(c1)NC(=O)CC2
InChIKey: BXMCAFKPJYADCI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 290.41, ALogP 3.07, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC)nc(C#Cc4ccc(Cl)s4)nc32)[C@H](O)[C@@H]1O
InChIKey: MTSSGMWKEDEGAV-MOROJQBDSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]Rauwolscine from human adrenergic alpha2A receptor
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 448.89, ALogP 0.35, HBA 10, HBD 4, PSA 134.42, QED 0.42
Compound (SMILES): O=S(=O)(Cc1cccc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)c1)c1ccccc1
InChIKey: CJGFBPTTYOTAQL-XMMPIXPASA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SPHK1 in human MDA1483 cells using C17-sphingosine as substrate assessed as reduction in C17-S1P formation preincubated for 30 mins with substrate measured after 15 mins by LC-MS analysis
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 451.59, ALogP 4.2, HBA 5, HBD 1, PSA 66.84, QED 0.53
Compound (SMILES): CCN(CC)CCCC(C)Nc1nc(/C=C/c2c(Cl)cc(Cl)cc2Cl)nc2ccc(N)cc12
InChIKey: SPVVMGWKAXMWAM-PKNBQFBNSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 506.91, ALogP 7.27, HBA 5, HBD 2, PSA 67.07, QED 0.28
Compound (SMILES): CC[C@@H]1C[C@](O)(C(F)(F)F)[C@@H](Nc2cc(F)cc3nc(C)ncc23)c2ccc(F)c(O)c21
InChIKey: HXWXJCYFLVBYHO-FAORDRHVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to recombinant human androgen receptor expressed in baculovirus infected sf9 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 453.41, ALogP 5.27, HBA 5, HBD 3, PSA 78.27, QED 0.47
Compound (SMILES): CN(C)CCN1C2CCC1CC(NC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: TUKRLSWWPGKJAA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN5428 uptake at wild type human DAT expressed in African green monkey COS7 cells after 90 mins
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 399.53, ALogP 4.2, HBA 3, HBD 1, PSA 18.51, QED 0.75
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C#N)cc3)CC2)nc2ccsc12
InChIKey: YMVYYIAONWMWNZ-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase E138K mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 29.6 nM (pChEMBL 7.53000020980835)
Descriptors: MW 520.66, ALogP 6.59, HBA 8, HBD 1, PSA 97.86, QED 0.27
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)nc2sccc12
InChIKey: CZWPFWOPGZGECY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase E138K mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 7.26 nM (pChEMBL 8.140000343322754)
Descriptors: MW 547.71, ALogP 5.45, HBA 9, HBD 1, PSA 108.21, QED 0.33
Compound (SMILES): O=C1C[C@@H](c2c[nH]c3ccc(F)cc23)C(=O)N1
InChIKey: MXKLDYKORJEOPR-QMMMGPOBSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO-1 in IFN-gamma-stimulated human HeLa cells assessed as decrease in kynurenine production after 16 to 24 hrs by PDMAB method
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 232.21, ALogP 1.44, HBA 2, HBD 2, PSA 61.96, QED 0.73
Compound (SMILES): CCOc1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(CCOC)C[C@H]2c2ccc(F)c(F)c2)c1C
InChIKey: SQGLEZDWHPDRDX-NZQKXSOJSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of recombinant human TrkC expressed in DHFR deficient CHO cells assessed as inhibition of human neurotrophin-3-induced calcium influx by Fluo-4 AM dye based assay
Measurement: IC50 = 2483.7 nM (pChEMBL 5.610000133514404)
Descriptors: MW 499.56, ALogP 4.09, HBA 6, HBD 2, PSA 80.65, QED 0.46
Compound (SMILES): CCOC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)/C=C/c1ccc(O)c(OC)c1)C(C)C)C(=O)OCC
InChIKey: MRZZVWZLVGNCBE-FJQRSJHESA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at human human NOD2 expressed in HEK-Blue NOD2 reporter cells by colorimetry based SEAP assay
Measurement: EC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 535.59, ALogP 1.06, HBA 9, HBD 4, PSA 169.36, QED 0.19