lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-n2cc(COc3ccc(/C=C/C(=O)O)cc3OC)nn2)cc1
InChIKey: HUFFCCVXIBZSJE-ONNFQVAWSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using p-nitrophenyl acetate as substrate by UV-VIS spectrophotometric analysis
Measurement: IC50 = 5230 nM (pChEMBL 5.28000020980835)
Descriptors: MW 381.39, ALogP 2.96, HBA 7, HBD 1, PSA 95.7, QED 0.6
Compound (SMILES): O=C1CC(CS)C(=O)N1c1ccc(F)c(F)c1
InChIKey: QZKLZVAHAMECQA-UHFFFAOYSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa PA14 LasB using 2-Aminobenzoyl-AlaGly-Leu-Ala-4-Nitrobenzylamide as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 257.26, ALogP 1.77, HBA 3, HBD 1, PSA 37.38, QED 0.65
Compound (SMILES): Cc1ccc(-n2nc(C)c3cc(C(=O)c4cc(C)ccc4O)cnc32)cc1
InChIKey: LZORNDPSXVWRHW-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of sepiapterin reductase (unknown origin)
Measurement: IC50 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 357.41, ALogP 4.28, HBA 5, HBD 1, PSA 68.01, QED 0.56
Compound (SMILES): O=C(COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n2)COC3)c1)NCC(F)(F)F
InChIKey: MOBXHQBQMXRILP-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of GLUT1 in human wild-type DLD1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 565 nM (pChEMBL 6.25)
Descriptors: MW 510.48, ALogP 4.36, HBA 7, HBD 3, PSA 114.05, QED 0.32
Compound (SMILES): CN1CCc2cc(Nc3ccc(Nc4ncc5c(n4)N(C)c4ccccc4C(=O)N5)cc3)ccc2C1
InChIKey: LNBRRZZHIMQQFA-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of tracer 236 binding to recombinant human GST-tagged TNK2 catalytic domain (110 to 476 residues) expressed in baculovirus expression system incubated for 60 mins by Lanthascreen assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 477.57, ALogP 5.29, HBA 7, HBD 3, PSA 85.42, QED 0.37
Compound (SMILES): NC(=O)c1ccc(-c2cc(C(=O)O)cc(C(=O)Nc3cc4cc(C(F)(F)F)ccc4[nH]3)c2)cc1
InChIKey: OPAFKJGCBWKIKG-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of MRS4174 binding to human P2Y14R expressed in CHO cells pre-incubated for 30 mins before MRS4174 addition and further incubated for 30 mins at pH 7.4 by flow cytomtery based competitive fluorescence assay
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 467.4, ALogP 4.9, HBA 3, HBD 4, PSA 125.28, QED 0.33
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N3CCC[C@H]3C(=O)N[C@@H](CCc3ccccc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)cccc12
InChIKey: KSPUMTJNNKKZAY-NSVAZKTRSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain (1 to 148 residues) (unknown origin) by isothermal calorimetric analysis
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 665.82, ALogP 2.01, HBA 7, HBD 6, PSA 198.02, QED 0.08
Compound (SMILES): Brc1ccc2c3c1CCN3CCNC2
InChIKey: HQRZASLRRCXJOX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5HT2C receptor (unknown origin)
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 253.14, ALogP 1.91, HBA 2, HBD 1, PSA 15.27, QED 0.76
Compound (SMILES): CSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)[C@H]2CC[C@H](N3CC(OC4CC4)C3)CC2)c2ccccc12
InChIKey: ZBSKHRBPBXLZMQ-YMPZKCBVSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminal FLAG-tagged EZH2 in PRC2 complex (unknown origin) expressed in baculovirus infected Sf9 cells using H2N-RKQLATKAAR(Kme0)SAPATGGVKKP-NTPEGBiot peptide as substrate preincubated with [3H]SAM for 4 to 5 hrs followed by substrate addition and measured after 20 hrs by Topcount reader analysis
Measurement: IC50 = 0.072 nM (pChEMBL 10.140000343322754)
Descriptors: MW 562.78, ALogP 5.58, HBA 6, HBD 2, PSA 79.36, QED 0.33
Compound (SMILES): CCC(C)(C)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n2)CN(C)CC3)c1
InChIKey: FYHUQCGSJPYQHW-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of GLUT1 in human wild-type DLD1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 525.66, ALogP 4.95, HBA 7, HBD 3, PSA 108.06, QED 0.28
Compound (SMILES): CC(C)(O)CNC(=O)c1nc(C(=O)N2CCC(F)(F)CC2)c(-c2ccc(S(=O)(=O)NC3(C(F)(F)F)CC3)c(Cl)c2Cl)s1
InChIKey: XXZBHRMCJRHASA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as inhibition of anti-CD3/anti-CD28 monoclonal antibodies-stimulated IL-17A production measured after 3 days by ELISA
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 679.52, ALogP 4.86, HBA 7, HBD 3, PSA 128.7, QED 0.34
Compound (SMILES): Cc1nc([N+](=O)[O-])cn1Cc1ccc(F)cc1
InChIKey: ANWLFOLYHZHQIN-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to IVLM methyl-labeled SOS1 catalytic domain (566 to 1046 residues) (unknown origin) by 1H-13C HMQC NMR analysis
Measurement: Kd = 1200000 nM (pChEMBL 2.9200000762939453)
Descriptors: MW 235.22, ALogP 2.29, HBA 4, HBD 0, PSA 60.96, QED 0.61
Compound (SMILES): O=C(O)CN(Cc1ccccc1CN(CC(=O)O)S(=O)(=O)c1ccc(OCc2ccccc2)cc1)S(=O)(=O)c1ccc(OCc2ccccc2)cc1
InChIKey: UGKMAGZZCXCLML-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-LDEETGEFL-NH2 binding to recombinant human Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia Coli BL21(DE3)pLysS cells centrifuged for 2 mins followed by 30 mins incubation under shaking condition by fluorescence polarization assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 744.84, ALogP 5.4, HBA 8, HBD 2, PSA 167.82, QED 0.12
Compound (SMILES): CCN(CCn1cccn1)C(=O)Cc1ccc(Oc2ccc(C#N)c(C)c2)cc1
InChIKey: ABKHTUJKHPJZLS-UHFFFAOYSA-N
Target: Thiol:disulfide interchange protein DsbA (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0AEG4
Assay: Binding affinity to uniformly labeled 15N oxidized Escherichia coli DsbA by 1H-15N HSQC NMR spectroscopy
Measurement: Kd = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 388.47, ALogP 3.95, HBA 5, HBD 0, PSA 71.15, QED 0.59
Compound (SMILES): OCCn1cc(Nc2ncc(Cl)c(NCc3cc(F)ccc3F)n2)cn1
InChIKey: NROLQUCDBSGNQD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 < 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 380.79, ALogP 2.95, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1nnc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: ZYDZOGWXBXDOBJ-RSXGOPAZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 546.72, ALogP 5.24, HBA 7, HBD 2, PSA 113.1, QED 0.28
Compound (SMILES): C[C@]1(c2ccccc2)SC[C@H](CN2CCC(Cc3ccccc3)CC2)S1.O=C(O)C(=O)O
InChIKey: HRWMQPOUIVAWQB-SJEIDVEUSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-pentazocine from human Sigma 1 receptor by radioligand displacement assay
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 383.63, ALogP 5.66, HBA 3, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): O=C(CSc1nccc(Nc2ccc(S(=O)(=O)Nc3cncs3)cc2)n1)c1ccc(Cl)cc1
InChIKey: QMQWXICZEALTSF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 518.05, ALogP 5.11, HBA 9, HBD 2, PSA 113.94, QED 0.18
Compound (SMILES): CC(C)c1cc(Nc2nc(N3CCC[C@H](N)C3)ncc2C(N)=O)cc(C(C)C)n1
InChIKey: BWBUPDTUXQDHSX-AWEZNQCLSA-N
Target: Receptor-interacting serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P57078
Assay: Inhibition of human RIPK4 using histone H2A as substrate in presence of [gamma-33P]-ATP by hotspot kinase assay
Measurement: IC50 = 5690 nM (pChEMBL 5.25)
Descriptors: MW 397.53, ALogP 2.89, HBA 7, HBD 3, PSA 123.05, QED 0.68
Compound (SMILES): O=S(=O)(NCc1ccc(Cl)cc1)c1cc(Cl)c(Oc2cccc(N3CCNCC3)c2)s1
InChIKey: XDXADVDZZWWNRR-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: β-Glucuronidase Activity Assay: The β-glucuronidase assay was performed by the addition of 0.5 μl of compound (or DMSO) to the well of a black 384-well plate followed by the addition of 30 μl of diluted β-glucuronidase enzyme. The enzyme was diluted in assay buffer (50 mM HEPES, pH 7.4) plus 0.0166% Triton X-100 for a final enzyme concentration of 50 pM and final detergent concentration of 0.01%. After a 15 minute incubation at room temperature (23° C.), 20 ul of substrate, 4-Methylumbelliferyl β-D-glucuronide hydrate (4MUG) diluted into assay buffer, was added to the reaction for a final concentration of 125 uM. β-glucuronidase hydrolyzes the non-fluorescent 4MUG resulting in a fluorescent product, 4-methylumbelliferyl. After a 30 minute incubation at room temperature, the reaction was stopped by the addition of 20 ul 1 M Na2CO3. The fluorescence (in relative fluorescence units, RFU) was measured using a 355 nm excitation filter and 460 nm emission filter using a Victor V (Perkin Elmer) plate reader. Minimum (min) controls were performed using reactions with no enzyme. Maximum (max) controls were performed using no compound. 1% DMSO was maintained in all reactions. Percent inhibition was calculated using RFU data by the following formula: [1−(assay readout-average of min)/(Average of Max-Average of Min)]×100
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 498.46, ALogP 4.74, HBA 6, HBD 2, PSA 70.67, QED 0.49
Compound (SMILES): O=C(O)C1CN(c2cc(Nc3cc(Oc4cn(C5CC5)nc4C4CCOCC4)ccn3)ccn2)C1
InChIKey: GQBKURDDXBZKGO-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin)
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 476.54, ALogP 3.96, HBA 9, HBD 2, PSA 114.63, QED 0.5
Compound (SMILES): COc1ccc(OC[C@H]2c3cccn3CC(=O)N2Cc2cccc(F)c2)cc1
InChIKey: AQEMZTCFTYISLD-NRFANRHFSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1a/GluN2C receptor expressed in Xenopus laevis oocytes assessed as increase in glycine/L-glutamate-induced channel current by two-electrode voltage clamp method
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 380.42, ALogP 3.8, HBA 4, HBD 0, PSA 43.7, QED 0.65
Compound (SMILES): CCc1cn(CCCc2ccc(OC3CCCNCC3)cc2)c(-c2cc3sccc3n2C)n1
InChIKey: ISFMRRYNCWRZCZ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 expressed in Escherichia coli using biotinylated H3K4me as substrate by TR-FRET assay
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 462.66, ALogP 5.82, HBA 6, HBD 1, PSA 44.01, QED 0.36
Compound (SMILES): O=c1n(CCCCN2CCN(c3cccc4scnc34)CC2)nc2ccccn12
InChIKey: MACIPEVSTDERLO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin) by HTRF cAMP assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 408.53, ALogP 2.71, HBA 8, HBD 0, PSA 58.67, QED 0.46
Compound (SMILES): Cc1cccc(-n2ncc3c2CCCC3NC(=O)c2noc3c2CCCC3)c1
InChIKey: RVUAMXIKYGFDHN-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant human DHODH using dihydroorotic acid as substrate measured for 68 mins by DCIP based colorimetric assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 376.46, ALogP 3.85, HBA 5, HBD 1, PSA 72.95, QED 0.75
Compound (SMILES): CC/C=C/c1c(NCc2ccccc2N2CCN(C)CC2)cnn(C)c1=O
InChIKey: CPWQKLYTIGAVKH-WEVVVXLNSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Binding affinity to human partial length BRD9 (R130 to V259 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 367.5, ALogP 2.57, HBA 6, HBD 1, PSA 53.4, QED 0.85
Compound (SMILES): CC(C)(C(=O)Nc1ccc(F)cc1)C12CC(NC(=O)c3cccc(Cl)c3)(C1)C2
InChIKey: BIYRMPWKIFZJDV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells using L-tryptophan as substrate incubated for 48 hrs by fluorescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 400.88, ALogP 4.8, HBA 2, HBD 2, PSA 58.2, QED 0.76
Compound (SMILES): CCc1c(NCc2ccccc2N2CCN(C)CC2)cnn(C)c1=O
InChIKey: AMZBRMFNEOLNFR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Binding affinity to human partial length BRD9 (R130 to V259 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 341.46, ALogP 1.71, HBA 6, HBD 1, PSA 53.4, QED 0.9
Compound (SMILES): Cn1nnc2cc(C(CC(=O)O)c3ccc4c(c3)CN(C(=O)c3ccccc3)CC4)ccc21
InChIKey: HQMUAYQNXJIIGH-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) by SPR assay
Measurement: Kd = 56 nM (pChEMBL 7.25)
Descriptors: MW 440.5, ALogP 3.77, HBA 5, HBD 1, PSA 88.32, QED 0.51
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCc3ccccc3)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: YZSGKBXGZWXRIE-YRCSROHESA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Binding affinity to 6x-His-tagged human EphA2 ecto-domain residues (Lys27 to Asn529 residues) expressed in HEK293 cells incubated for 60 mins by fluorescence polarization assay
Measurement: Ki = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 2362.8
Compound (SMILES): CCCCCN(CCCCC)CC(=O)N(CCc1ccc(S(N)(=O)=O)cc1)Cc1ccc2ccccc2c1
InChIKey: QZUYDXMQCPDHKJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 541.4 nM (pChEMBL 6.269999980926514)
Descriptors: MW 537.77, ALogP 5.74, HBA 4, HBD 1, PSA 83.71, QED 0.24
Compound (SMILES): CCP(=O)(OC)c1ccc2oc(-c3ccc4ncccc4c3)nc2c1
InChIKey: HMUYLRXQXBNPAR-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Homo sapiens
UniProt: P46939
Assay: Modulation of human utrophinA expressed in mouse H2K cells assessed as upregulation of utrophin production after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 352.33, ALogP 4.61, HBA 5, HBD 0, PSA 65.22, QED 0.5
Compound (SMILES): O=C(NCC1CCCO1)c1n[nH]c2ccc(-c3cccc(F)c3F)cc12
InChIKey: YCJXPCGLNOBEQG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant full length human N-terminal GST-tagged GSK3beta (1 to 420 end residues) expressed in baculovirus expression system using unphosphorylated peptide as substrate incubated enzyme-substrate mixture for 90 mins in presence of ATP by LANCE assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 357.36, ALogP 3.42, HBA 3, HBD 2, PSA 67.01, QED 0.75
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C(F)(F)F)cc(OC)c1OC
InChIKey: GZYSDVXZHBPWRC-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 [gamma-33P]-ATP by radiometric hotspot assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 473.5, ALogP 4.87, HBA 6, HBD 1, PSA 55.85, QED 0.55
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNCCCCN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(N)=O
InChIKey: VXRZHTDYPRPBKT-BNNXTNLQSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of NTMT1 (unknown origin) pre-incubated for 10 mins before GPKRIA peptide substrate addition by SAHH coupled fluorescence assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 877.02, ALogP -4.66, HBA 18, HBD 13, PSA 407.42, QED 0.02
Compound (SMILES): CN(c1ncnc2ccccc12)C1CCCCC1
InChIKey: PYRIKHWQHWNGLQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 (780 to end residues) expressed in baculovirus infected Sf9 cells using TK-substrate-biotin as substrate incubated for 60 mins in presence of ATP by fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 241.34, ALogP 3.4, HBA 3, HBD 0, PSA 29.02, QED 0.81
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)N(CC(=O)NCCCCCCC(=O)Nc1cccc3c1CN(C1CCC(=O)NC1=O)C3=O)C(=O)N2C
InChIKey: UKVPRMNJZZUJHF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human GST-tagged BRD4 BD1 (44 to 168 residues) expressed in Escherichia coli incubated for 60 mins by alphascreen assay
Measurement: IC50 = 80.6 nM (pChEMBL 7.090000152587891)
Descriptors: MW 759.86, ALogP 5.39, HBA 8, HBD 3, PSA 174.26, QED 0.12
Compound (SMILES): C[C@@H](NC(=O)c1nc(-c2nccc3ccccc23)nc(O)c1O)C1CCCCC1
InChIKey: JRRQPIHTVQSXCU-CYBMUJFWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG measured after 4 hrs by fluorescence polarization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.46, ALogP 3.8, HBA 6, HBD 3, PSA 108.23, QED 0.62
Compound (SMILES): COc1ccc(CNc2ncnc3c2ccc2nn(C)c(C)c23)cc1F
InChIKey: XUKURYICSAOJCY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation of rat muscarinic M4 receptor
Measurement: EC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 351.39, ALogP 3.58, HBA 6, HBD 1, PSA 64.86, QED 0.61
Compound (SMILES): CCOC(=O)C(C)(C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](Cl)(Br)[C@@H]1O)Oc1ccccc1
InChIKey: KJDMHQIHCXUXAM-GSYFMOABSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B polymerase in HCV genotype 1a H77 infected in human HuH7 replicon cells assessed as inhibition of viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 610.78, ALogP 2.26, HBA 10, HBD 3, PSA 158.18, QED 0.21
Compound (SMILES): O=C(C[C@@H](CC1CCCC1)C(=O)N1CC2(CC2)C[C@H]1c1nc(-c2ccc(F)cc2C(F)(F)F)no1)NO
InChIKey: QJELKHPYTGUQHI-BEFAXECRSA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Inhibition of human PDF expressed in Escherichia coli BL21 pLysS using formyl-Met-Ala-His-Ala peptide as substrate measured after 1 hr by fluorescamine-based fluorescence assay
Measurement: IC50 = 4.11 nM (pChEMBL 8.390000343322754)
Descriptors: MW 524.52, ALogP 5.04, HBA 6, HBD 2, PSA 108.56, QED 0.3
Compound (SMILES): CC1(C)COc2c(COc3ccccc3CC(=O)O)cc(-c3ccc4c(c3)[C@H](N)CO4)cc21
InChIKey: NTNRVRBIIZBTBR-JOCHJYFZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human F11a using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 445.52, ALogP 4.62, HBA 5, HBD 2, PSA 91.01, QED 0.58
Compound (SMILES): COc1ccc(O)c(C(=O)c2cnc3c(c2)c(C)nn3-c2ccccc2)c1
InChIKey: FLFIYZQANIMGHJ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of sepiapterin reductase (unknown origin)
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 359.39, ALogP 3.67, HBA 6, HBD 1, PSA 77.24, QED 0.56
Compound (SMILES): CC[C@@H](C)[C@@H](NC1CCCCC1)C(=O)N1C[C@@](C)(C#N)C[C@H]1C(=O)NCc1ccc2c(N)nccc2c1
InChIKey: VJLLQKAIQIIVTI-PXDJYKHMSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a (unknown origin)
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 504.68, ALogP 3.9, HBA 6, HBD 3, PSA 124.14, QED 0.5
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)c2ccccc2O)c1
InChIKey: KCNWYPCJRHRDMC-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at non-desensitizing human P2X1 receptor ( P2X2/P2X1 chimera) expressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx pre-incubated for 30 mins before ATP stimulation by FLIPR assay relative to control
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 292.32, ALogP 1.29, HBA 4, HBD 3, PSA 109.49, QED 0.79
Compound (SMILES): O=S(=O)(Cl)c1c(Cl)nc2n1CCS2
InChIKey: WEAHVXCXWRQMBA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at 5-HT6 receptor (unknown origin)
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 259.14, ALogP 1.57, HBA 5, HBD 0, PSA 51.96, QED 0.72
Compound (SMILES): Cc1c(O)c(=O)ccn1CCNC(=O)c1cc2cccc(O)c2oc1=O
InChIKey: NAHOQYATMSNGLW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate incubated for 10 mins followed by substrate addition by fluorimetric analysis
Measurement: IC50 = 157.8 nM (pChEMBL 6.800000190734863)
Descriptors: MW 356.33, ALogP 1.1, HBA 7, HBD 3, PSA 121.77, QED 0.6
Compound (SMILES): CNC(=O)[C@H](CC1CCN(C(=O)c2cc(C(C)(C)C)nn2C)CC1)NC(=O)[C@@H]1CCCC(=O)N1
InChIKey: SLKUTPSFHQUWLD-IRXDYDNUSA-N
Target: N-alpha-acetyltransferase 50 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZZ1
Assay: Inhibition of wild type human Naa50 (1852 to 2082 residues) expressed in Escherichia coli BL21(DE3) cells using MLGPEGGEGK peptide as substrate after 75 mins in presence of acetyl CoA by rapidfire mass spectrometry analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 474.61, ALogP 0.86, HBA 6, HBD 3, PSA 125.43, QED 0.56
Compound (SMILES): Cc1ncc(C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)s1
InChIKey: FCXCUGHCJAFYBF-CBUCOWSNSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of LMP2 in human 20S immunoproteasome using Ac-PAL-AMC as substrate after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 183.11 nM (pChEMBL 6.739999771118164)
Descriptors: MW 647.8, ALogP 2.94, HBA 8, HBD 3, PSA 150.1, QED 0.24
Compound (SMILES): CC(=O)N1[C@H](COc2ccc(Cl)nc2)C[C@H]2C[C@H]21.Cl
InChIKey: PMFAONAOYLHALG-QWKNWCOOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 266.73, ALogP 2.12, HBA 3, HBD 0, PSA 42.43, QED 0.79
Compound (SMILES): CCn1cc(NC(=O)OCc2cc(Cl)cc(Cl)c2)c2cc(-c3nc(CN4CCC(O)CC4)cs3)ccc21
InChIKey: LXVDOXRUDDZWMW-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX pre-incubated for 45 mins before fluorogenic substrate-3 addition and measured every minute for 30 mins by fluorescence based assay
Measurement: IC50 = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 559.52, ALogP 6.8, HBA 7, HBD 2, PSA 79.62, QED 0.26
Compound (SMILES): CN(C(=O)c1ccc(C#N)cc1)c1cccnc1
InChIKey: LDVPVOPWFSVTAC-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycortisol as substrate by HTRF assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 237.26, ALogP 2.23, HBA 3, HBD 0, PSA 56.99, QED 0.8
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN[C@H](C(=O)O)[C@@H](C)O)cc2Cl)cccc1-c1ccccc1
InChIKey: HQLXLYKMGOZHJV-KCEHZKJRSA-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 571.07, ALogP 6.27, HBA 6, HBD 3, PSA 111.81, QED 0.18
Compound (SMILES): COc1cccc(-c2ccc3nsc(N4CCOCC4)c3n2)c1
InChIKey: OMPRLFATDTUSCC-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Inhibition of tracer 222 binding to recombinant human GST-tagged GAK (1 to 329 residues) expressed in insect cells incubated for 1 hr by Lanthascreen assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 327.41, ALogP 3.2, HBA 6, HBD 0, PSA 47.48, QED 0.74
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C/C4=N\NC(=S)Nc1ccccc1Cl
InChIKey: UOOHEQRLUVBCOZ-XXEPIXAJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: IC50 = 209.38 nM (pChEMBL 6.679999828338623)
Descriptors: MW 530.18, ALogP 7.35, HBA 4, HBD 2, PSA 62.72, QED 0.24
Compound (SMILES): CCCCCC(=O)N[C@H](C(=O)NCCCCCCNC(=N)N)c1ccc(OCc2ccccc2)cc1
InChIKey: GCHTUEJQCNIQMH-SANMLTNESA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease transfected in human HeLa cells measured after 24 hrs by Renilla-luciferase reporter gene assay
Measurement: EC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 495.67, ALogP 4.16, HBA 4, HBD 5, PSA 129.33, QED 0.13
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)/C=C/c3ccc(Oc4ccc(-c5ccccn5)cc4C)nc3)cc1)CC2
InChIKey: ZPGLSAALAOSQLL-OQLLNIDSSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of Pgp-mediated DOX resistance in human SW620/AD300 cells assessed as potentiation of DOX-induced cytotoxicity by measuring DOX IC50 at 1 uM incubated for 48 hrs by SRB assay (Rvb = 33.39 +/- 7.08 uM)
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 626.76, ALogP 7.51, HBA 7, HBD 1, PSA 85.81, QED 0.15
Compound (SMILES): CNC(=O)[C@@H](C)Cn1cnc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4Cl)c3)cc2c1=O
InChIKey: LPATWVFSBNDSHR-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:3PS peptide as substrate preincubated for 15 mins followed by ATP addition at Km concentration and further incubated for 150 mins by ADP-Glo assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 560.01, ALogP 3.44, HBA 8, HBD 2, PSA 132.28, QED 0.34
Compound (SMILES): Nc1ncnc2c1c(Oc1cc(O)ccn1)nn2C1CC1
InChIKey: HKHNJLDXOOQSIG-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition Assay: Certain of the compounds prepared as described above were assayed to determine their IC50 for inhibition of T. gondii CDPK1 (tgCDPK1). At least three independent replicates of the assay were conducted for each compound tested.
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 284.28, ALogP 1.64, HBA 8, HBD 2, PSA 111.97, QED 0.75
Compound (SMILES): O=C(c1ccc(N2N=C(c3ccc(Cl)cc3)CC2c2ccc3ccccc3c2)cc1)N1CCOCC1
InChIKey: FUPFENUVJLPDKN-UHFFFAOYSA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Binding affinity to APC (unknown origin) assessed as inhibition of APC-Asef protein-protein interaction after 2 hrs by fluorescence polarization immunoassay
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 496.01, ALogP 6.32, HBA 4, HBD 0, PSA 45.14, QED 0.33
Compound (SMILES): COC1=CC=C2C[C@H]3N(C(=O)C4CC4)CC[C@]45C2C1O[C@H]4c1[nH]c2ccccc2c1C[C@@]35O
InChIKey: OJUMJLFYDFEYFQ-IVVOSULPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inverse agonist activity at human delta opioid receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 444.53, ALogP 3.38, HBA 4, HBD 2, PSA 74.79, QED 0.74
Compound (SMILES): C[C@]12CC[C@H](OC[C@@H](O)CN3CCOCC3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: JZEOYFRYJIKIKB-SSHVMUOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of recombinant human G6PDH expressed in Escherichia coli by fluorescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 433.63, ALogP 3.68, HBA 5, HBD 1, PSA 59, QED 0.72
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H]2CN(CC(F)(F)F)C[C@H]2[C@@H]1CCCB(O)O
InChIKey: OXRRIQPIUMBLGM-WYFGTUCQSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human arginase1 in presence of DNTB by thio ornithine generation assay
Measurement: IC50 = 5273 nM (pChEMBL 5.28000020980835)
Descriptors: MW 338.13
Compound (SMILES): OC(Cc1ccc(F)cc1)CN1CCN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: WPPPMVKWKAYVOU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatum membranes incubated for 120 mins by microbeta scintillation counting method
Measurement: Ki = 1.72 nM (pChEMBL 8.760000228881836)
Descriptors: MW 500.63, ALogP 5.15, HBA 4, HBD 1, PSA 26.71, QED 0.42
Compound (SMILES): Cc1cc(NC2CCN(C(=O)O[C@H]3CCN(C(=O)/C=C/CN(C)C)C3)CC2)n2ncc(C(C)C)c2n1
InChIKey: GRDAHPJRLCTJNA-BXKJMJEDSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin)
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 497.64, ALogP 2.89, HBA 8, HBD 1, PSA 95.31, QED 0.59
Compound (SMILES): COc1c(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: MGZJZDGNDZYXBV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as increase in intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 1250.94
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(COc4ccc5oc(=O)ccc5c4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: CZGFBOOZLDNOSG-QXAKKESOSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human CA7 pre-incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 467.44, ALogP 0.64, HBA 11, HBD 2, PSA 154.47, QED 0.39
Compound (SMILES): CCNc1ccc(Nc2ccccc2C(=O)O)c(-c2ccccc2)c1Cl
InChIKey: KZZSLOOVXXIYDK-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from recombinant human 6His-tagged FABP4 expressed in Escherichia coli BL21 DE3 incubated for 15 mins followed by 1,8-ANS addition and measured after 3 mins by fluorescence based assay
Measurement: Ki = 1525 nM (pChEMBL 5.820000171661377)
Descriptors: MW 366.85, ALogP 5.88, HBA 3, HBD 3, PSA 61.36, QED 0.51
Compound (SMILES): CS(=O)(=O)NC(=O)c1cn(Cc2cc(O)cc(O)c2)c2ccccc2c1=O
InChIKey: HQENLQZBIDPIME-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of AKR1B1 in rat lenses
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 388.4, ALogP 1.15, HBA 7, HBD 3, PSA 125.7, QED 0.62
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)[C@@H]1CCC(=O)N1c1ccoc1
InChIKey: AYHDBGOTFRVUIU-AWEZNQCLSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Displacement of [3H]-A804598 from human P2X7 expressed in human HEK293 cell membrane incubated for 1 hr by microplate scintillation counting method
Measurement: IC50 = 422.1 nM (pChEMBL 6.380000114440918)
Descriptors: MW 353.21, ALogP 3.4, HBA 3, HBD 1, PSA 62.55, QED 0.92
Compound (SMILES): Cc1nc2ccc(C(=O)NC3CN(c4cc(Cl)ncc4Cl)C3)cc2n1C
InChIKey: OLYKIPOTLALHPL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 654 nM (pChEMBL 6.179999828338623)
Descriptors: MW 390.27, ALogP 3.2, HBA 5, HBD 1, PSA 63.05, QED 0.7
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OCc2ccc3nc(-c4ccc(C(F)(F)F)cc4)cn3c2)cc1
InChIKey: POERRHKPFXYSST-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin)
Measurement: EC50 = 558 nM (pChEMBL 6.25)
Descriptors: MW 478.47, ALogP 6.18, HBA 4, HBD 1, PSA 63.83, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(CCNCc2ccc(F)cc2)cc1
InChIKey: YMDDQZJGDFEYMH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 112.8 nM (pChEMBL 6.949999809265137)
Descriptors: MW 308.38, ALogP 1.81, HBA 3, HBD 2, PSA 72.19, QED 0.8
Compound (SMILES): CN1CCN(c2cc(-c3ccncc3)c(-c3ccc4[nH]ccc4c3)nn2)CC1
InChIKey: SUYZMHUNOYPHIZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 370.46, ALogP 3.44, HBA 5, HBD 1, PSA 60.94, QED 0.6
Compound (SMILES): Cn1ccc2c(SCC(=O)O)ncnc21
InChIKey: IWXDVSABCGNJFX-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human His6-tagged NOTUM (81 to 451 residues) Cys330Ser mutant transfected in HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 223.26, ALogP 1.14, HBA 5, HBD 1, PSA 68.01, QED 0.62
Compound (SMILES): COC(=O)Cn1nnc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc2c(c1)OCCO2
InChIKey: HEPLAVLBGYNJNC-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of recombinant HSP90alpha (unknown origin) incubated for 24 hrs in presence of 1-FITC3 probe by fluorescence polarization assay
Measurement: IC50 = 47.85 nM (pChEMBL 7.320000171661377)
Descriptors: MW 425.44, ALogP 3.09, HBA 9, HBD 2, PSA 115.93, QED 0.6
Compound (SMILES): c1ccc2cc(-c3nnc(N4CCCCC4)cc3-c3ccncc3)ccc2c1
InChIKey: HEDDEYUBLWOYBE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 366.47, ALogP 5.35, HBA 4, HBD 0, PSA 41.91, QED 0.49
Compound (SMILES): CNCCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C
InChIKey: MZYLCQHXATYZAN-LPINDTCESA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Allosteric activation of AMPK alpha2/beta1/gamma1 in human HepG2 cells by scintillation proximity assay
Measurement: EC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 431.71, ALogP 5.56, HBA 3, HBD 3, PSA 52.49, QED 0.39
Compound (SMILES): CC(C)C[C@@H](NC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc2c(N)nccc2c1
InChIKey: QMZSRMDNZKAGLO-RPWUZVMVSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a (unknown origin)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 465.64, ALogP 3.76, HBA 5, HBD 3, PSA 100.35, QED 0.55
Compound (SMILES): C[C@@H](C(N)=O)N1CCc2cc(OCc3ccccc3F)ccc2C1
InChIKey: DFPPCKUWQRYSCP-ZDUSSCGKSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of Nav1.3 (unknown origin) expressed in HEK293 cells assessed as inhibition of sodium current incubated for 3 to 3.5 mins by electrophysiology assay
Measurement: IC50 > 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 328.39, ALogP 2.64, HBA 3, HBD 1, PSA 55.56, QED 0.92
Compound (SMILES): CCn1cc(C(=O)N/N=C/c2ccc3c(c2)OCO3)c2cc(-c3nc(CN4CCN(CCO)CC4)cs3)ccc21
InChIKey: KQHVMMVIPGWCAW-FJEPWZHXSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX pre-incubated for 45 mins before fluorogenic substrate-3 addition and measured every minute for 30 mins by fluorescence based assay
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 560.68, ALogP 3.39, HBA 10, HBD 2, PSA 104.45, QED 0.24
Compound (SMILES): CCC(=O)NCCOc1cccc2[nH]c(-c3n[nH]c4cc(C)ccc34)cc12
InChIKey: XSEFMQWXYFPZGO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin) using TK as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 362.43, ALogP 3.92, HBA 3, HBD 3, PSA 82.8, QED 0.45
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)c3noc(=O)[nH]3)nc2C(=O)N2CCC(F)CC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: WBCJCGBPDIXCEO-NSHDSACASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat LBD by M1H cell based assay
Measurement: IC50 = 2014 nM (pChEMBL 5.699999809265137)
Descriptors: MW 717.55, ALogP 4.3, HBA 9, HBD 3, PSA 167.36, QED 0.28
Compound (SMILES): N#Cc1ccc(-c2cc(F)ccc2NC(=O)OCC2CCNCC2)cc1
InChIKey: CZIIEEAWXYVYOX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor transiently expressed in HEK293T cell membranes incubated for 1 hr by scintillation counting method
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 353.4, ALogP 3.91, HBA 4, HBD 2, PSA 74.15, QED 0.87
Compound (SMILES): CC(C)CN1CCC(N(C)c2nc(N(C)CCC#N)c3sccc3n2)CC1
InChIKey: JOAXVASJXJCRCP-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using p60 SRC(2 to 16) as substrate by CPM dye based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.57, ALogP 3.6, HBA 7, HBD 0, PSA 59.29, QED 0.72
Compound (SMILES): C[C@@H](O)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(O)c(O)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: BNSCSUPVMIEMEL-VEDVITAVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition by FRET based assay
Measurement: IC50 = 10.33 nM (pChEMBL 7.989999771118164)
Descriptors: MW 559.6, ALogP 1.78, HBA 9, HBD 5, PSA 190.54, QED 0.13
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCC[C@H]2c1ccc(C(F)(F)F)cc1-c1nccs1
InChIKey: QOYMDLATDBQPLA-INIZCTEOSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20 mins followed by veratridine stimulation by 1X red membrane potential dye based FLIPR assay
Measurement: IC50 = 60.5 nM (pChEMBL 7.21999979019165)
Descriptors: MW 523.58, ALogP 6, HBA 7, HBD 1, PSA 81.18, QED 0.35
Compound (SMILES): C[C@@H]1c2cccc3c2N(CCNC3)[C@@H]1C
InChIKey: FNXSPNNLGYRBKE-VHSXEESVSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5HT2C receptor (unknown origin)
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 202.3, ALogP 2.1, HBA 2, HBD 1, PSA 15.27, QED 0.69
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccns2)n2c(nc3ccccc32)N1
InChIKey: ORPHSPQPSURTFX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 354.44, ALogP 3.73, HBA 7, HBD 1, PSA 69.04, QED 0.73
Compound (SMILES): COCCOc1nc(N)c2nc(O)n(Cc3ccc(C(=O)NC[C@H]4O[C@@H]5O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]%10[C@H](O)[C@@H](O)[C@@H](O[C@H]%11[C@H](O)[C@@H](O)[C@@H](O[C@H]%12[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@H]5O)O[C@@H]%12CO)O[C@@H]%11CO)O[C@@H]%10CO)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)cc3)c2n1
InChIKey: FVTLPIHZSAHTBS-JMENLTEASA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at TLR7 in mouse RAW264.7 cells assessed as immunostimulatory activity by measuring increase in TNFalpha secretion incubated for 18 hrs by ELISA
Measurement: EC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 1637.47
Compound (SMILES): COc1ccc(OCC2c3ccc(OCC(C)C)cc3CC(=O)N2Cc2cccc(Cl)c2)cc1
InChIKey: JIRQOXSBFJIFOI-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1a/GluN2C receptor expressed in Xenopus laevis oocytes assessed as increase in glycine/L-glutamate-induced channel current by two-electrode voltage clamp method
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 480, ALogP 6.09, HBA 4, HBD 0, PSA 48, QED 0.37
Compound (SMILES): CCCCCC(=O)N[C@H](C(=O)NCc1ccc(N)nc1)c1ccc(OCc2ccccc2)cc1.O=C(O)C(F)(F)F
InChIKey: JUGHUWDMWBHPAK-SNYZSRNZSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease transfected in human HeLa cells measured after 24 hrs by Renilla-luciferase reporter gene assay
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 460.58, ALogP 4.3, HBA 5, HBD 3, PSA 106.34, QED 0.35
Compound (SMILES): COc1ccc(OC[C@H]2c3cccn3CC(=O)N2Cc2cccc(C(F)(F)F)c2)cc1
InChIKey: ICTAFEYOSOHQHR-NRFANRHFSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1a/GluN2C receptor expressed in Xenopus laevis oocytes assessed as increase in glycine/L-glutamate-induced channel current by two-electrode voltage clamp method
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 430.43, ALogP 4.68, HBA 4, HBD 0, PSA 43.7, QED 0.57
Compound (SMILES): CCOc1ccc2cc(C(=O)NCCn3ccc(=O)c(O)c3C)c(=O)oc2c1
InChIKey: LGGXTNYEHIGEJZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate incubated for 10 mins followed by substrate addition by fluorimetric analysis
Measurement: IC50 = 108.1 nM (pChEMBL 6.96999979019165)
Descriptors: MW 384.39, ALogP 1.8, HBA 7, HBD 2, PSA 110.77, QED 0.63
Compound (SMILES): O=S(=O)(NCCCCCCN1CCN(c2nsc3ccccc23)CC1)c1cccc2ccccc12
InChIKey: SDZBCEFNKKQHFZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 508.71, ALogP 5.11, HBA 6, HBD 1, PSA 65.54, QED 0.3
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)C(=O)CCN)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)N2)C(=O)CCSC[C@@H](C(N)=O)NC(=O)C(CCCCNC(=N)N)NC(=O)[C@H](CC2CCc3ccccc32)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: MJZVUYKFQDCRSB-FLHSYWKISA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Binding affinity to 6x-His-tagged human EphA2 ecto-domain residues (Lys27 to Asn529 residues) expressed in HEK293 cells incubated for 60 mins by fluorescence polarization assay
Measurement: Ki = 5.74 nM (pChEMBL 8.239999771118164)
Descriptors: MW 3153.72
Compound (SMILES): O=S1(=O)CCCN1c1ccc2oc(-c3ccc4ccccc4c3)nc2c1
InChIKey: CLJWGCRZFCQTOP-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Homo sapiens
UniProt: P46939
Assay: Modulation of human utrophinA expressed in mouse H2K cells assessed as upregulation of utrophin production after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 364.43, ALogP 4.19, HBA 4, HBD 0, PSA 63.41, QED 0.54
Compound (SMILES): O=C(Nc1cccc(OC(F)(F)F)c1)c1cc(Cl)ccc1O
InChIKey: QZXQDRKYQJBUBK-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at non-desensitizing human P2X1 receptor ( P2X2/P2X1 chimera) expressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx pre-incubated for 30 mins before ATP stimulation by FLIPR assay relative to control
Measurement: IC50 = 7620 nM (pChEMBL 5.119999885559082)
Descriptors: MW 331.68, ALogP 4.2, HBA 3, HBD 2, PSA 58.56, QED 0.89
Compound (SMILES): O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1CCC1CCN(Cc2ccccc2)CC1
InChIKey: LELOUGOLJJWASA-RDRPBHBLSA-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 = 46.4 nM (pChEMBL 7.329999923706055)
Descriptors: MW 515.57, ALogP 4.76, HBA 7, HBD 0, PSA 112.5, QED 0.18