lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1CN(S(C)(=O)=O)CCN1Cc1cc2c(=O)n(C)cc(-c3ccn(C)n3)c2o1
InChIKey: XQODQNSFZKRZIC-CYBMUJFWSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to BRD2 BD2 (unknown origin) assessed as dissociation constant by BROMOscan assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 419.51, ALogP 1, HBA 8, HBD 0, PSA 93.58, QED 0.63
Compound (SMILES): N#Cc1n[nH]c2ccc(NCc3cc(F)ccc3OCC(F)F)cc12
InChIKey: UWXAGMXVWDWRRX-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK as substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 346.31, ALogP 3.83, HBA 4, HBD 2, PSA 73.73, QED 0.71
Compound (SMILES): c1cnc2c(-c3coc4cc(-c5ccc(N6CCNCC6)cc5)cnc34)cccc2c1
InChIKey: KNGDSLDIOAICSE-UHFFFAOYSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Inhibition of human ALK4 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 406.49, ALogP 5.12, HBA 5, HBD 1, PSA 54.19, QED 0.45
Compound (SMILES): COc1ccc(O)c(Nc2ncc3cc(-c4ccc(-c5cccc(C)n5)cc4Cl)c(=O)n(CCCCN)c3n2)c1
InChIKey: AUGTXTWXBQFBCE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of SIK2 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 557.05, ALogP 5.68, HBA 9, HBD 3, PSA 128.18, QED 0.16
Compound (SMILES): N#Cc1c(O)nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc1-c1ccc(Cl)cc1Cl
InChIKey: UJKLWKJOOKVYPM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 46.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 510.38, ALogP 3.41, HBA 8, HBD 3, PSA 159.06, QED 0.34
Compound (SMILES): Cc1cc(Nc2ncc(Br)c(Nc3ccccc3NS(=O)(=O)C3CC3)n2)ccc1N1CCCN(C)CC1
InChIKey: AYHLAGYMKZQTMA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR C797S/T790M/Del19 mutant (unknown origin)
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 586.56, ALogP 5.08, HBA 8, HBD 3, PSA 102.49, QED 0.34
Compound (SMILES): Fc1ccc(-c2coc3cc(-c4ccc(N5CCNCC5)cc4)cnc23)cc1
InChIKey: CJYPLQDLOHHSGA-UHFFFAOYSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Inhibition of human ALK4 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 373.43, ALogP 4.71, HBA 4, HBD 1, PSA 41.3, QED 0.56
Compound (SMILES): Cc1nc2ncnn2c(NCc2cccnc2)c1Cc1cccc(N)c1
InChIKey: REKBZIINVKBDJD-UHFFFAOYSA-N
Target: Glycerophosphocholine cholinephosphodiesterase ENPP6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6UWR7
Assay: Inhibition of ENPP6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 345.41, ALogP 2.61, HBA 7, HBD 2, PSA 94.02, QED 0.54
Compound (SMILES): Cc1nc2ncnn2c(N(C)C)c1Cc1cccc(F)c1
InChIKey: BJCJPPYJQMCKQD-UHFFFAOYSA-N
Target: Glycerophosphocholine cholinephosphodiesterase ENPP6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6UWR7
Assay: Inhibition of ENPP6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 285.33, ALogP 2.23, HBA 5, HBD 0, PSA 46.32, QED 0.74
Compound (SMILES): Cc1nc2sc3c(NC4CCC4)nncc3c2c(C)c1Cl.Cl
InChIKey: SWHYPVCIFKRIEU-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 chimeric Gqi5 in presence of acetylcholine by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 318.83, ALogP 4.47, HBA 5, HBD 1, PSA 50.7, QED 0.76
Compound (SMILES): Cn1ccc([C@H]2C[C@H](N(c3cc(F)c(NC(=O)c4ccnn(-c5ccc(F)cn5)c4=O)cc3F)c3nccn4nccc34)C2)n1
InChIKey: JZBISQRYUUZSEV-UAPYVXQJSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET D1228N mutant (unknown origin) transfected in mouse NIH3T3 cells incubated for 1 hr by In-Cell Western assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 612.58, ALogP 4.16, HBA 11, HBD 1, PSA 128.13, QED 0.28
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCC(O)CF)cc12
InChIKey: SZIZMZKXYVOCGE-UEWDXFNNSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 (unknown origin) using Ala-Pro-paranitroanilide as chromogenic substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.39, ALogP 1.43, HBA 6, HBD 2, PSA 115.55, QED 0.68
Compound (SMILES): Cc1ccc(-c2nc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3Br)nc(O)c2C#N)cc1
InChIKey: YNZJVJKWDHQACX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 286.5 nM (pChEMBL 6.539999961853027)
Descriptors: MW 534.42, ALogP 3.17, HBA 8, HBD 3, PSA 159.06, QED 0.32
Compound (SMILES): COC(=O)c1cnc(S(C)(=O)=O)nc1N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: BDUNAZSUROMMAF-IBGZPJMESA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Covalent inhibition of full length N-terminal GST tagged BTK (2 to 659 residues) (unknown origin) using AQT0101 as substrate preincubated for 60 mins in presence of ATP by microplate reader analysis
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 600.66, ALogP 3.69, HBA 13, HBD 1, PSA 168.31, QED 0.21
Compound (SMILES): O=C(NCCCN1CCc2ccccc2C1)c1ccc(-c2ccccc2)s1
InChIKey: HDRUKPNNMMHQHY-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Agonist activity at human CXCR4 transfected in HEK293T cells co-expressing LgBiT-fused SmBiT-beta-arrestin assessed as beta-arrestin recruitment by bioluminescence based NanoBiT assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.52, ALogP 4.59, HBA 3, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): C[C@@H]1CN(S(C)(=O)=O)CCN1Cc1cc2c(=O)n(C)cc(-c3cccc(CS(C)(=O)=O)c3)c2o1
InChIKey: OZPNRBXVIUPSDJ-MRXNPFEDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD2 (unknown origin) assessed as dissociation constant by BROMOscan assay
Measurement: Kd = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 507.63, ALogP 1.81, HBA 8, HBD 0, PSA 109.9, QED 0.5
Compound (SMILES): CO[C@]1(C)[C@@H]2Oc3c(C)c(O)cc(C)c3C(=O)OC2=C(C)C(=O)[C@@H]1O
InChIKey: KMXWTZIYEQGIFH-JZXOWHBKSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 348.35, ALogP 1.55, HBA 7, HBD 2, PSA 102.29, QED 0.74
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(-c5cccc(/C=N/O)c5)coc4c3)cc2)CC1
InChIKey: REIQMCUFXUGRAE-JFLMPSFJSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Inhibition of human ALK4 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 412.49, ALogP 4.72, HBA 6, HBD 1, PSA 65.1, QED 0.3
Compound (SMILES): Cn1ccc([C@H]2C[C@H](N(c3cc(F)c(NC(=O)c4ccnn(-c5ccc(F)cn5)c4=O)cc3F)c3cccn4nccc34)C2)n1
InChIKey: XRGRGMAUGQQBKO-KESTWPANSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET D1228N mutant (unknown origin) transfected in mouse NIH3T3 cells incubated for 1 hr by In-Cell Western assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 611.59, ALogP 4.76, HBA 10, HBD 1, PSA 115.24, QED 0.28
Compound (SMILES): CNC(=O)[C@H](NC(=O)Cc1cccc(O[C@H]2CCc3cc(-c4cnc(Nc5ccccc5)nc4)ccc32)c1)C1CCCCC1
InChIKey: UAPIAVGSKUUHSV-UZNNEEJFSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 589.74, ALogP 6.31, HBA 6, HBD 3, PSA 105.24, QED 0.2
Compound (SMILES): CCCNc1c(Cc2ccccc2)c(C)nc2ncnn12
InChIKey: PWMYDXRUILXXIT-UHFFFAOYSA-N
Target: Glycerophosphocholine cholinephosphodiesterase ENPP6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6UWR7
Assay: Inhibition of ENPP6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 281.36, ALogP 2.85, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): N#Cc1cc(-c2ccc(C(=O)O)c(O)c2)c2oc(F)cc2c1
InChIKey: VBWLCOGQAODFLX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 297.24, ALogP 3.51, HBA 4, HBD 2, PSA 94.46, QED 0.75
Compound (SMILES): COc1ccccc1CCNC(=O)/C(=C/c1ccc(Br)cc1)CS(=O)(=O)CCC#N
InChIKey: NMQTZDZRFKTMCH-XDJHFCHBSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin induced IL-1beta production preincubated with LPS for 4 hrs followed by compound addition for 30 mins and further incubated with nigericin for 30 mins by ELISA
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 491.41, ALogP 3.53, HBA 5, HBD 1, PSA 96.26, QED 0.51
Compound (SMILES): Cc1nc2ncnn2c(N(C)C)c1Cc1ccc(N)cc1
InChIKey: WKBILLMRRZGNTP-UHFFFAOYSA-N
Target: Glycerophosphocholine cholinephosphodiesterase ENPP6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6UWR7
Assay: Inhibition of ENPP6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 282.35, ALogP 1.67, HBA 6, HBD 1, PSA 72.34, QED 0.74
Compound (SMILES): CCNc1c(Cc2ccccc2)c(C)nc2ncnn12
InChIKey: WQKFZUPGMFKEJP-UHFFFAOYSA-N
Target: Glycerophosphocholine cholinephosphodiesterase ENPP6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6UWR7
Assay: Inhibition of ENPP6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 267.34, ALogP 2.46, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(C#N)nc2cc1OCCCN1CCCC1
InChIKey: KKXRBRPMTQSNTJ-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin)
Measurement: IC50 = 6440 nM (pChEMBL 5.190000057220459)
Descriptors: MW 452.6, ALogP 3.66, HBA 8, HBD 1, PSA 86.54, QED 0.58
Compound (SMILES): CO[C@]1(C)[C@H](O)C(=O)C(C)=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@H]21
InChIKey: KMXWTZIYEQGIFH-JFIYKMOQSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 348.35, ALogP 1.55, HBA 7, HBD 2, PSA 102.29, QED 0.74
Compound (SMILES): N#Cc1ccc(-c2cc(-c3ccc(NCc4cccnc4)cc3)no2)cc1
InChIKey: SVMLQZFVWSLIES-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 352.4, ALogP 4.89, HBA 5, HBD 1, PSA 74.74, QED 0.55
Compound (SMILES): CCN(c1cc(-c2ccc([C@@H]3C[C@H]3NCC3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: QLTFOHFSLUPAAG-QWOOXDRHSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 626.84, ALogP 5.77, HBA 6, HBD 3, PSA 95.69, QED 0.25
Compound (SMILES): C#CCCCSc1cc(OC)c(CCN)cc1OC.Cl
InChIKey: BDYXHXTUGWWSEW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in HEK293 cells assessed as IP2 production measured after 30 mins incubation by HTRF assay
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 279.4, ALogP 2.71, HBA 4, HBD 1, PSA 44.48, QED 0.45
Compound (SMILES): Cc1nc2ncnn2c(O)c1Cc1ccccc1
InChIKey: ASTFQNJGYHVFOL-UHFFFAOYSA-N
Target: Glycerophosphocholine cholinephosphodiesterase ENPP6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6UWR7
Assay: Inhibition of ENPP6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 240.27, ALogP 1.73, HBA 5, HBD 1, PSA 63.31, QED 0.74
Compound (SMILES): Cc1nnc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(Cl)c(F)c4)nn3)[C@H]2O)n1-c1cc(Cl)ccc1C(F)(F)F
InChIKey: JRURYEFDCGQBFQ-WHCFWRGISA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Inhibition of his-tagged N-terminal human Gal-1 preincubated for 30 mins followed by Biotin-ASF addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 621.35, ALogP 3.83, HBA 10, HBD 3, PSA 131.34, QED 0.23
Compound (SMILES): CNC(=O)c1cccc(-c2coc3cc(-c4ccc(N5CCNCC5)cc4)cnc23)c1
InChIKey: ITRDMWUZJMBHJF-UHFFFAOYSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Inhibition of human ALK4 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 412.49, ALogP 3.93, HBA 5, HBD 2, PSA 70.4, QED 0.53
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4cccc5c4ccn5S(=O)(=O)c4ccccc4)CC3)c2c1
InChIKey: XCXRKRLEOORLDO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells measured for 30 mins by electrophysiological automated patch clamp assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 537.69, ALogP 5.38, HBA 6, HBD 1, PSA 85.13, QED 0.27
Compound (SMILES): Cc1nc2ncnn2c(N(C)C)c1Cc1cccc(O)c1
InChIKey: TYADPSVGAMYKRB-UHFFFAOYSA-N
Target: Glycerophosphocholine cholinephosphodiesterase ENPP6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6UWR7
Assay: Inhibition of ENPP6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 283.33, ALogP 1.8, HBA 6, HBD 1, PSA 66.55, QED 0.79
Compound (SMILES): FC(F)(F)c1ccc(-c2cc(-c3ccc(NCc4cccnc4)cc3)no2)cc1
InChIKey: FMKGFXKFRBNTKD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 395.38, ALogP 6.03, HBA 4, HBD 1, PSA 50.95, QED 0.45
Compound (SMILES): c1cncc(CNc2ccc(-c3cc(-c4cccs4)on3)cc2)c1
InChIKey: VEJFBFZLBBRYQB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 80200 nM (pChEMBL 4.099999904632568)
Descriptors: MW 333.42, ALogP 5.08, HBA 5, HBD 1, PSA 50.95, QED 0.55
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)NC(=O)CC[C@@H]12
InChIKey: PRBWKAHBBPZNNA-FEWHJMLNSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human Histamine H3 receptor expressed in CHO-K1 cell membrane assessed as inhibition of [35S]GTPgammaS binding preincubated for 10 mins followed by [35S]GTPgammaS binding and measured after 60 mins by TopCount NXT analysis
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 410.6, ALogP 4.66, HBA 3, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): [O-]/[N+](=C\c1ccc2cccc(O)c2n1)Cc1ccccc1
InChIKey: SHXQVJVENHOUOF-UNOMPAQXSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholineiodide as substrate measured for 30 mins by Ellman's method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 278.31, ALogP 3.07, HBA 3, HBD 1, PSA 59.19, QED 0.35
Compound (SMILES): CC(=O)Nc1cccc(Cc2c(C)nc3ncnn3c2N(C)C)c1
InChIKey: QWQIQPIHCBTKIX-UHFFFAOYSA-N
Target: Glycerophosphocholine cholinephosphodiesterase ENPP6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6UWR7
Assay: Inhibition of ENPP6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 324.39, ALogP 2.05, HBA 6, HBD 1, PSA 75.42, QED 0.79
Compound (SMILES): Cc1nc2ncnn2c2c1Cc1ccccc1N2
InChIKey: DUXYYJQFHATVAM-UHFFFAOYSA-N
Target: Glycerophosphocholine cholinephosphodiesterase ENPP6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6UWR7
Assay: Inhibition of ENPP6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 237.27, ALogP 2.08, HBA 5, HBD 1, PSA 55.11, QED 0.51
Compound (SMILES): Cn1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccc(Br)c(F)c4F)nn3)[C@H]2O)n(-c2cc(Cl)ccc2C(F)(F)F)c1=S
InChIKey: DTNXVYSHNSOFNS-YNUHATHGSA-N
Target: Galectin-3 (SINGLE PROTEIN), Mus musculus
UniProt: P16110
Assay: Inhibition of his-tagged N-terminal recombinant mouse Gal-3 preincubated for 30 mins followed by Biotin-ASF addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 697.87, ALogP 4.31, HBA 11, HBD 3, PSA 123.38, QED 0.16
Compound (SMILES): Cc1nn(C(C)c2nn(-c3cccc(S(C)(=O)=O)c3)c3cc(Cl)ccc23)c2ncnc(N)c12
InChIKey: JORUXLYCUVUWTC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2:PS as substrate measured after 1 hrs in presence of by ADP-Glo Kinase assay
Measurement: IC50 = 1628 nM (pChEMBL 5.789999961853027)
Descriptors: MW 481.97, ALogP 3.72, HBA 9, HBD 1, PSA 121.58, QED 0.41
Compound (SMILES): Nc1nc2c(ncn2[C@H]2C[C@@H](COCCP(=O)(O)O)N(C(=O)CCP(=O)(O)O)C2)c(=O)[nH]1
InChIKey: APDUDHYPFAMPGN-UWVGGRQHSA-N
Target: Xanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A9M5
Assay: Binding affinity to Escherichia coli XGPRT by spectrophotometry
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 494.34, ALogP -1.39, HBA 9, HBD 6, PSA 234.19, QED 0.17
Compound (SMILES): c1ccc(-c2cnc3c(-c4ccncc4)coc3c2)cc1
InChIKey: OUCMFAIBZKUGQC-UHFFFAOYSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Inhibition of human ALK4 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 272.31, ALogP 4.56, HBA 3, HBD 0, PSA 38.92, QED 0.54
Compound (SMILES): COc1ccccc1-c1cc(-c2ccc(NCc3cccnc3)cc2)no1
InChIKey: BGWAFFAWXLVPSF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 27100 nM (pChEMBL 4.570000171661377)
Descriptors: MW 357.41, ALogP 5.02, HBA 5, HBD 1, PSA 60.18, QED 0.52
Compound (SMILES): COC(=O)N[C@H](C(=O)N1C[C@H](C(F)(F)F)C[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C(C)(C)C
InChIKey: WGNWEPPRWQKSKI-AIEDFZFUSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Reversible inhibition of CYP1A2 in human liver microsome
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 489.5, ALogP 1.07, HBA 6, HBD 3, PSA 140.63, QED 0.51
Compound (SMILES): CNC(=O)c1ncn2nc(-c3c(F)ccc(NS(=O)(=O)c4cc(Cl)cnc4OC)c3F)ccc12
InChIKey: DEMIJBHEBVXGEO-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Activation of PERK in HEK293 cells transfected with ATF4 response element preincubated for 30 mins followed by tunicamycin addition and measured after 6 hrs by One-Glo reagent based plate reader assay
Measurement: EC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 508.89, ALogP 2.89, HBA 8, HBD 2, PSA 127.58, QED 0.41
Compound (SMILES): COc1cccc(Cc2c(C)nc3ncnn3c2N(C)C)c1
InChIKey: RDSCBZOKSMIBGK-UHFFFAOYSA-N
Target: Glycerophosphocholine cholinephosphodiesterase ENPP6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6UWR7
Assay: Inhibition of ENPP6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 297.36, ALogP 2.1, HBA 6, HBD 0, PSA 55.55, QED 0.74
Compound (SMILES): Cc1nc2ncnn2c(N(C)C)c1Cc1ccccc1
InChIKey: ITTXKNUVPPNQFN-UHFFFAOYSA-N
Target: Glycerophosphocholine cholinephosphodiesterase ENPP6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6UWR7
Assay: Inhibition of ENPP6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 267.34, ALogP 2.09, HBA 5, HBD 0, PSA 46.32, QED 0.73
Compound (SMILES): CC(CCc1cnnn1[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O)C(=O)O.Cl
InChIKey: TYOPEUUFYBMBFA-HSDXSPTGSA-N
Target: Glutamate receptor ionotropic, kainate 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q61626
Assay: Displacement of [3H]-kainate from mouse GluK5 expressed in Sf9 cell membrane incubated for 2 hrs by scintillation counting method
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 340.34, ALogP -0.38, HBA 7, HBD 4, PSA 154.64, QED 0.5
Compound (SMILES): [2H]C1([2H])CC(c2cn3ncnc3cc2Cl)CC([2H])([2H])N1S(=O)(=O)c1cnc(C)o1
InChIKey: URAUBDCJGRESTK-CQOLUAMGSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 381.85, ALogP 2.25, HBA 7, HBD 0, PSA 93.6, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(CN(Cc2cccc(NCC(=O)O)c2)S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: PJWGACMFBZFAPZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 557.57, ALogP 3.24, HBA 6, HBD 3, PSA 146.87, QED 0.35
Compound (SMILES): N#Cc1cnc(NC2CCN(S(=O)(=O)c3ccccn3)CC2)nc1-c1cnn(CC(F)(F)F)c1
InChIKey: YRMCFRAIIGMZRN-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of N-terminal GST-tagged human CDK6 (1 to 326 residues)/N-terminal 6-His fused human Cyclin D3 (1 to 292 residues) expressed in Sf9 insect cells incubated for 60 mins by HTRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 492.49, ALogP 2.43, HBA 9, HBD 1, PSA 129.69, QED 0.56
Compound (SMILES): C=CC(=O)N1C[C@@H](n2nc(C#Cc3cc4ncn(C5CC5)c4cc3F)c(C(N)=O)c2NC)C[C@@H]1COC
InChIKey: AVUXLVYBASDKOX-ZWKOTPCHSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of wild type FGFR3 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 peptide as fluorogenic substrate incubated for 80 mins in presence of ATP by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 505.55, ALogP 2.22, HBA 8, HBD 2, PSA 120.3, QED 0.38
Compound (SMILES): Cc1c(Cl)c(=O)oc2cc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3F)ccc12
InChIKey: PPCVYOIHJUDHNC-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human recombinant CA5B assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 46.8 nM (pChEMBL 7.329999923706055)
Descriptors: MW 440.84, ALogP 2.56, HBA 6, HBD 2, PSA 128.7, QED 0.59
Compound (SMILES): O=C(NO)[C@H](NS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C1CCN(C(=O)c2ccccc2)CC1
InChIKey: GNBHJTYIJMLFLC-XMMPIXPASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human activated MMP1 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 3 hrs followed by substrate addition and measured at 15 secs interval for 20 mins by fluorescence assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 561.58, ALogP 4.08, HBA 5, HBD 3, PSA 115.81, QED 0.3
Compound (SMILES): c1ccc(-c2coc3cc(-c4ccc(N5CCNCC5)cc4)cnc23)cc1
InChIKey: GYUNRLZOSIBOCG-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 355.44, ALogP 4.57, HBA 4, HBD 1, PSA 41.3, QED 0.58
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NC3CCNCC3)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: RDWRDUFEWMSPGQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to BRD2 BD1 (unknown origin) assessed as dissociation constant by BROMOscan analysis
Measurement: Kd = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 611.77, ALogP 4.53, HBA 9, HBD 3, PSA 122.94, QED 0.22
Compound (SMILES): C[C@@H](Oc1ccc2[nH]nc(/C=C/c3cnn(CCNC(=O)CCCCCNc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)c2c1)c1c(Cl)cncc1Cl
InChIKey: DDHPDOGCZLIDPA-WPRGIUPFSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin)
Measurement: IC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 812.72, ALogP 5.96, HBA 11, HBD 4, PSA 193.3, QED 0.07
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CCCCNC(=N)NCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: LKGYQUQHVGIHMG-LDBQJEKASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Partial agonist activity at C-terminal HA-tagged human MC1-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 1247.52
Compound (SMILES): CC(C)C(=O)Nc1ccc(N(C)C)c(C(=O)NCc2cccc(-c3nccs3)c2)c1
InChIKey: NOUSJMBZQMEGPS-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Inhibition of TREK-1 (unknown origin) by whole cell patch-clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 422.55, ALogP 4.4, HBA 5, HBD 2, PSA 74.33, QED 0.59
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(-c3cnn(C4CCCCC4)c3)n2)CC1
InChIKey: WLZKCCYFHBISQS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 in human whole blood spiked with CCNE1-amplified human COV318 cells assessed as reduction in retinoblastoma protein phosphorylation at S780 residue incubated overnight by HTRF microplate reader
Measurement: IC50 = 5046 nM (pChEMBL 5.300000190734863)
Descriptors: MW 472.54, ALogP 3.7, HBA 7, HBD 1, PSA 93.01, QED 0.71
Compound (SMILES): C[C@@H]1CN(S(C)(=O)=O)CCN1Cc1cc2c(=O)n(C)cc(-c3ccccc3OCC3CC3)c2o1
InChIKey: FZFLGRAVZYFGBB-QGZVFWFLSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to BRD2 BD2 (unknown origin) assessed as dissociation constant by BROMOscan assay
Measurement: Kd = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 485.61, ALogP 3.05, HBA 7, HBD 0, PSA 84.99, QED 0.51
Compound (SMILES): Fc1ccccc1-c1cc(-c2ccc(NCc3cccnc3)cc2)no1
InChIKey: HIUQPYXZCZSVRO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using sorafenib as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 345.38, ALogP 5.15, HBA 4, HBD 1, PSA 50.95, QED 0.54
Compound (SMILES): c1ccc(-c2cc(-c3ccc(NCc4cccnc4)cc3)no2)cc1
InChIKey: IEBUCFRRPZITAS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using sorafenib as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 327.39, ALogP 5.02, HBA 4, HBD 1, PSA 50.95, QED 0.56
Compound (SMILES): FC(F)Oc1cccc(-c2cc(-c3ccc(NCc4cccnc4)cc3)no2)c1
InChIKey: GQLKGWQEOIXTMG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using sorafenib as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 393.39, ALogP 5.62, HBA 5, HBD 1, PSA 60.18, QED 0.44
Compound (SMILES): Cc1nc2sc3c(NC4CC4)nncc3c2c(C)c1Cl.Cl
InChIKey: AXMIOJUDTQWVBZ-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 chimeric Gqi5 in presence of acetylcholine by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 304.81, ALogP 4.08, HBA 5, HBD 1, PSA 50.7, QED 0.77
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CCCCNC(=N)NCCC)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: BWVHAZIIKXCXDT-BKFCSZODSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Partial agonist activity at C-terminal HA-tagged human MC1-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 1246.53
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(-c5ccc(NC(N)=O)cc5)coc4c3)cc2)CC1
InChIKey: UVOJVOHBYLNVCM-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 427.51, ALogP 4.4, HBA 5, HBD 2, PSA 87.63, QED 0.5
Compound (SMILES): c1cc(-c2coc3cc(-c4ccc(N5CCNCC5)cc4)cnc23)c2cccnc2c1
InChIKey: LDBDZEBZXYQPTJ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 406.49, ALogP 5.12, HBA 5, HBD 1, PSA 54.19, QED 0.45
Compound (SMILES): C/C(=N\N=c1/[nH]c2cc(F)c(F)cc2n1C)c1ccc(F)cn1
InChIKey: QPBNFTTUAKVEKN-ODCIPOBUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 319.29, ALogP 2.64, HBA 4, HBD 1, PSA 58.33, QED 0.57
Compound (SMILES): Nc1c2c(nc3ccc(Oc4ccccc4)cc13)CCCC2
InChIKey: RFKHKOZYFWZDAJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using BTC iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 3252 nM (pChEMBL 5.489999771118164)
Descriptors: MW 290.37, ALogP 4.49, HBA 3, HBD 1, PSA 48.14, QED 0.76
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(-c5ccnc6[nH]ccc56)coc4c3)cc2)CC1
InChIKey: KVLSZJPFQDRDPI-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 409.49, ALogP 4.79, HBA 5, HBD 1, PSA 61.19, QED 0.46
Compound (SMILES): O=C(O)CCCSc1nc(Nc2ccc(C3CC3)c3ccccc23)c2sccc2n1
InChIKey: QCYFDOOWTYKXND-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes measured after 40 mins incubation by LC-MS/MS analysis
Measurement: IC50 = 5930 nM (pChEMBL 5.230000019073486)
Descriptors: MW 435.57, ALogP 6.42, HBA 6, HBD 2, PSA 75.11, QED 0.19
Compound (SMILES): O=c1cc(O)cc(CCCCCC2CCCCC2)[nH]1
InChIKey: DFFULFCPKWLZLW-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Displacement of [3H]140 from GPR84 (unknown origin) expressed in Flp-In-T-REx-293 cells transfected with GalphaI incubated for 1 hr by liquid scintillation spectrometry analysis
Measurement: Ki = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 263.38, ALogP 3.76, HBA 2, HBD 2, PSA 53.09, QED 0.77
Compound (SMILES): c1cc(-c2cc(C3CCNCC3)n[nH]2)c2cc[nH]c2n1
InChIKey: KAVINHSQSZLJGI-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of MNK1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins by ADP-glo kinase assay
Measurement: IC50 = 47.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 267.34, ALogP 2.42, HBA 3, HBD 3, PSA 69.39, QED 0.67
Compound (SMILES): Cc1nc2oc3c(NC4CC4)ncnc3c2c(C)c1Cl.Cl
InChIKey: PSYRZNJHKGGCAB-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 chimeric Gqi5 in presence of acetylcholine by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 288.74, ALogP 3.62, HBA 5, HBD 1, PSA 63.84, QED 0.78
Compound (SMILES): O=C(O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(C6COC6)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1
InChIKey: SFKAXUUDIGSMBK-SANMLTNESA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate preincubated for 5 mins followed by NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 586.66, ALogP 5.13, HBA 8, HBD 1, PSA 98.94, QED 0.27
Compound (SMILES): Cc1cccc(-c2ccc(-c3cc4cnc(NCCCN5CCNCC5)nc4n(CCCCN)c3=O)c(Cl)c2)n1
InChIKey: BQUHUDOWTAYJIL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 24 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6E0
Assay: Inhibition of MST3 (unknown origin) expressed in lysed HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 561.13, ALogP 3.93, HBA 9, HBD 3, PSA 113.99, QED 0.24
Compound (SMILES): C[C@@H]1CN(S(C)(=O)=O)CCN1Cc1cc2c(=O)n(C)cc(-c3ccn(C)n3)c2o1
InChIKey: XQODQNSFZKRZIC-CYBMUJFWSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to BRD3 BD1 (unknown origin) assessed as dissociation constant by BROMOscan assay
Measurement: Kd = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 419.51, ALogP 1, HBA 8, HBD 0, PSA 93.58, QED 0.63
Compound (SMILES): N#Cc1n[nH]c2ccc(NCc3cc(F)ccc3OCC(F)F)cc12
InChIKey: UWXAGMXVWDWRRX-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TRKC (unknown origin) using TK as substrate incubated for 40 mins in presence of ATP by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 346.31, ALogP 3.83, HBA 4, HBD 2, PSA 73.73, QED 0.71
Compound (SMILES): c1cnc2c(-c3coc4cc(-c5ccc(N6CCNCC6)cc5)cnc34)cccc2c1
InChIKey: KNGDSLDIOAICSE-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 406.49, ALogP 5.12, HBA 5, HBD 1, PSA 54.19, QED 0.45
Compound (SMILES): COc1ccc(O)c(Nc2ncc3cc(-c4ccc(-c5cccc(C)n5)cc4Cl)c(=O)n(CCCCN)c3n2)c1
InChIKey: AUGTXTWXBQFBCE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 24 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6E0
Assay: Inhibition of MST3 (unknown origin) expressed in lysed HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 557.05, ALogP 5.68, HBA 9, HBD 3, PSA 128.18, QED 0.16
Compound (SMILES): Cc1cc(Nc2ncc(Br)c(Nc3ccccc3NS(=O)(=O)C3CC3)n2)ccc1N1CCCN(C)CC1
InChIKey: AYHLAGYMKZQTMA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin)
Measurement: IC50 = 70.7 nM (pChEMBL 7.150000095367432)
Descriptors: MW 586.56, ALogP 5.08, HBA 8, HBD 3, PSA 102.49, QED 0.34
Compound (SMILES): Fc1ccc(-c2coc3cc(-c4ccc(N5CCNCC5)cc4)cnc23)cc1
InChIKey: CJYPLQDLOHHSGA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 373.43, ALogP 4.71, HBA 4, HBD 1, PSA 41.3, QED 0.56
Compound (SMILES): Cc1nc2sc3c(NC4CCC4)nncc3c2c(C)c1Cl.Cl
InChIKey: SWHYPVCIFKRIEU-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 chimeric Gqi5 in presence of acetylcholine by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 318.83, ALogP 4.47, HBA 5, HBD 1, PSA 50.7, QED 0.76
Compound (SMILES): Cn1ccc([C@H]2C[C@H](N(c3cc(F)c(NC(=O)c4ccnn(-c5ccc(F)cn5)c4=O)cc3F)c3nccn4nccc34)C2)n1
InChIKey: JZBISQRYUUZSEV-UAPYVXQJSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in human Flp-In-293 cells by ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 612.58, ALogP 4.16, HBA 11, HBD 1, PSA 128.13, QED 0.28
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCC(O)CF)cc12
InChIKey: SZIZMZKXYVOCGE-UEWDXFNNSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 (unknown origin) using Lys-Ala-pNA as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.39, ALogP 1.43, HBA 6, HBD 2, PSA 115.55, QED 0.68
Compound (SMILES): COC(=O)c1cnc(S(C)(=O)=O)nc1N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: BDUNAZSUROMMAF-IBGZPJMESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged EGFR cytoplasmic domain (669 to 1210 residues) (unknown origin) using AQT0734 as substrate in presence of ATP by microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 600.66, ALogP 3.69, HBA 13, HBD 1, PSA 168.31, QED 0.21
Compound (SMILES): C[C@@H]1CN(S(C)(=O)=O)CCN1Cc1cc2c(=O)n(C)cc(-c3cccc(CS(C)(=O)=O)c3)c2o1
InChIKey: OZPNRBXVIUPSDJ-MRXNPFEDSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to BRD2 BD1 (unknown origin) assessed as dissociation constant by BROMOscan assay
Measurement: Kd = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 507.63, ALogP 1.81, HBA 8, HBD 0, PSA 109.9, QED 0.5
Compound (SMILES): CO[C@]1(C)[C@@H]2Oc3c(C)c(O)cc(C)c3C(=O)OC2=C(C)C(=O)[C@@H]1O
InChIKey: KMXWTZIYEQGIFH-JZXOWHBKSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 348.35, ALogP 1.55, HBA 7, HBD 2, PSA 102.29, QED 0.74
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(-c5cccc(/C=N/O)c5)coc4c3)cc2)CC1
InChIKey: REIQMCUFXUGRAE-JFLMPSFJSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 412.49, ALogP 4.72, HBA 6, HBD 1, PSA 65.1, QED 0.3
Compound (SMILES): N#Cc1cc(-c2ccc(C(=O)O)c(O)c2)c2oc(F)cc2c1
InChIKey: VBWLCOGQAODFLX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 297.24, ALogP 3.51, HBA 4, HBD 2, PSA 94.46, QED 0.75
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(C#N)nc2cc1OCCCN1CCCC1
InChIKey: KKXRBRPMTQSNTJ-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of PRMT4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.6, ALogP 3.66, HBA 8, HBD 1, PSA 86.54, QED 0.58
Compound (SMILES): CO[C@]1(C)[C@H](O)C(=O)C(C)=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@H]21
InChIKey: KMXWTZIYEQGIFH-JFIYKMOQSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 348.35, ALogP 1.55, HBA 7, HBD 2, PSA 102.29, QED 0.74
Compound (SMILES): N#Cc1ccc(-c2cc(-c3ccc(NCc4cccnc4)cc3)no2)cc1
InChIKey: SVMLQZFVWSLIES-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using sorafenib as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 52300 nM (pChEMBL 4.28000020980835)
Descriptors: MW 352.4, ALogP 4.89, HBA 5, HBD 1, PSA 74.74, QED 0.55
Compound (SMILES): Cc1nnc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(Cl)c(F)c4)nn3)[C@H]2O)n1-c1cc(Cl)ccc1C(F)(F)F
InChIKey: JRURYEFDCGQBFQ-WHCFWRGISA-N
Target: Galectin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O00182
Assay: Inhibition of his-tagged N-terminal human Gal-9 preincubated for 30 mins followed by Biotin-ASF addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 621.35, ALogP 3.83, HBA 10, HBD 3, PSA 131.34, QED 0.23
Compound (SMILES): CNC(=O)c1cccc(-c2coc3cc(-c4ccc(N5CCNCC5)cc4)cnc23)c1
InChIKey: ITRDMWUZJMBHJF-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 412.49, ALogP 3.93, HBA 5, HBD 2, PSA 70.4, QED 0.53
Compound (SMILES): Cc1nc2ncnn2c(N(C)C)c1Cc1cccc(O)c1
InChIKey: TYADPSVGAMYKRB-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin) assessed as reduction in ATP hydrolysis by AMP-Glo assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 283.33, ALogP 1.8, HBA 6, HBD 1, PSA 66.55, QED 0.79
Compound (SMILES): FC(F)(F)c1ccc(-c2cc(-c3ccc(NCc4cccnc4)cc3)no2)cc1
InChIKey: FMKGFXKFRBNTKD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using sorafenib as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 395.38, ALogP 6.03, HBA 4, HBD 1, PSA 50.95, QED 0.45
Compound (SMILES): c1cncc(CNc2ccc(-c3cc(-c4cccs4)on3)cc2)c1
InChIKey: VEJFBFZLBBRYQB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using sorafenib as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 54500 nM (pChEMBL 4.260000228881836)
Descriptors: MW 333.42, ALogP 5.08, HBA 5, HBD 1, PSA 50.95, QED 0.55
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)NC(=O)CC[C@@H]12
InChIKey: PRBWKAHBBPZNNA-FEWHJMLNSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human Histamine H3 receptor expressed in CHO-K1 cells assessed as reduction in imetit-induced ERK1/2 phosphorylation incubated for 10 mins by ELISA
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 410.6, ALogP 4.66, HBA 3, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): Cn1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccc(Br)c(F)c4F)nn3)[C@H]2O)n(-c2cc(Cl)ccc2C(F)(F)F)c1=S
InChIKey: DTNXVYSHNSOFNS-YNUHATHGSA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Inhibition of his-tagged N-terminal human Gal-1 preincubated for 30 mins followed by Biotin-ASF addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 697.87, ALogP 4.31, HBA 11, HBD 3, PSA 123.38, QED 0.16
Compound (SMILES): c1ccc(-c2cnc3c(-c4ccncc4)coc3c2)cc1
InChIKey: OUCMFAIBZKUGQC-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 272.31, ALogP 4.56, HBA 3, HBD 0, PSA 38.92, QED 0.54
Compound (SMILES): COc1ccccc1-c1cc(-c2ccc(NCc3cccnc3)cc2)no1
InChIKey: BGWAFFAWXLVPSF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using sorafenib as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 357.41, ALogP 5.02, HBA 5, HBD 1, PSA 60.18, QED 0.52