lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1ccc2ncnc(Oc3ccc(NC(=O)c4ccccc4)cc3)c21
InChIKey: NSQYNEMRLNGHTF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 344.37, ALogP 4.01, HBA 5, HBD 1, PSA 69.04, QED 0.61
Compound (SMILES): Cn1ccc2ncnc(Oc3ccc(C(=O)Nc4ccccc4)cc3)c21
InChIKey: CESRDTYIWAIHRI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.37, ALogP 4.01, HBA 5, HBD 1, PSA 69.04, QED 0.61
Compound (SMILES): CN1CCN(Cc2cc(NC(=O)Nc3ccc(Oc4ncnc5ccn(C)c45)cc3Cl)cc(C(F)(F)F)c2)CC1
InChIKey: ATQDMZRXTGWPPT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of His-tagged human VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 574.01, ALogP 5.82, HBA 7, HBD 2, PSA 87.55, QED 0.3
Compound (SMILES): Cn1c(CO)cc2ncnc(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
InChIKey: TZUJSYZUVNKMNJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of His-tagged human VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 491.86, ALogP 5.57, HBA 6, HBD 3, PSA 101.3, QED 0.34
Compound (SMILES): COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1Cc1ccc(Cl)s1
InChIKey: FAKYYWUMXNCJOE-SJLPKXTDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 363.91, ALogP 4.71, HBA 4, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1Cc1ccc(OC)cc1
InChIKey: PMKFGPNZRGUOSJ-NHCUHLMSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 79.1 nM (pChEMBL 7.099999904632568)
Descriptors: MW 353.46, ALogP 4.01, HBA 4, HBD 0, PSA 38.77, QED 0.74
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)cc1C(=O)NCc1ccncn1
InChIKey: BCZIDDODOVULRM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to full-length GST-tagged p38alpha after 2.5 hrs by TR-FRET competition binding assay
Measurement: Ki = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 533.64, ALogP 6, HBA 6, HBD 3, PSA 113.83, QED 0.25
Compound (SMILES): CCC[C@H]1c2ccccc2[C@H]2C[C@]21c1c[nH]cn1
InChIKey: LQKQCQKZRUYZOI-SQWLQELKSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]-RX821002 from human adrenergic Alpha-2C receptor expressed in rat C6 cells after 120 mins by liquid scintillation counting
Measurement: Ki = 1.479 nM (pChEMBL 8.829999923706055)
Descriptors: MW 238.33, ALogP 3.73, HBA 1, HBD 1, PSA 28.68, QED 0.87
Compound (SMILES): c1ccc2c(c1)[C@H]1C[C@@]1(c1c[nH]cn1)C21CC1
InChIKey: FYLKUCQQWYKEOG-IUODEOHRSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]-RX821002 from human adrenergic Alpha-2C receptor expressed in rat C6 cells after 120 mins by liquid scintillation counting
Measurement: Ki = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 222.29, ALogP 2.88, HBA 1, HBD 1, PSA 28.68, QED 0.79
Compound (SMILES): Cl.c1ccc(C2CC2)c(OCC2=NCCN2)c1
InChIKey: XFRXWLWUUDJHPB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 216.28, ALogP 1.94, HBA 3, HBD 1, PSA 33.62, QED 0.83
Compound (SMILES): N#Cc1cc2nc([O-])c([O-])nc2cc1[N+](=O)[O-].[Na+].[Na+]
InChIKey: YCXDDPGRZKUGDG-UHFFFAOYSA-L
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 232.16, ALogP 0.82, HBA 7, HBD 2, PSA 133.17, QED 0.55
Compound (SMILES): O=C(c1ccc2c(c1)OCCO2)N1CCCCC1
InChIKey: LJUNPHMOGNFFOS-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) 
Measurement: Potency = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 247.29, ALogP 2.08, HBA 3, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): Br.C#CCOC(=O)C1=CCCN(C)C1
InChIKey: LRPUAFALRBYLTA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 179.22, ALogP 0.42, HBA 3, HBD 0, PSA 29.54, QED 0.45
Compound (SMILES): CCN(CCCl)Cc1ccccc1Br.Cl
InChIKey: NDDRNRRNYOULND-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 276.61, ALogP 3.51, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): C[C@H](O)C(=O)C1=Nc2c(nc(N)[nH]c2=O)NC1
InChIKey: VPVOXUSPXFPWBN-VKHMYHEASA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 237.22, ALogP -1.2, HBA 7, HBD 4, PSA 133.46, QED 0.51
Compound (SMILES): CCCCNc1ccc(C(=O)OCCN(C)C)cc1.Cl
InChIKey: PPWHTZKZQNXVAE-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 264.37, ALogP 2.62, HBA 4, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): CCn1c(=O)[nH]c2cc(Cl)c(Cl)cc21
InChIKey: LKHRMULASXZCLG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 231.08, ALogP 2.66, HBA 2, HBD 1, PSA 37.79, QED 0.8
Compound (SMILES): Br.NC1CCc2cc(O)c(O)cc2C1
InChIKey: ZGHHIOBQEXZBAG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 179.22, ALogP 0.91, HBA 3, HBD 3, PSA 66.48, QED 0.52
Compound (SMILES): O=Nc1ccc2oc(=O)ccc2c1
InChIKey: HXTDAUGEZTYMGP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 175.14, ALogP 2.19, HBA 4, HBD 0, PSA 59.64, QED 0.49
Compound (SMILES): Cl.NC1(C(=O)O)CC1
InChIKey: WTZRHZRMLYNBRM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 101.11, ALogP -0.44, HBA 2, HBD 2, PSA 63.32, QED 0.47
Compound (SMILES): Cl.Oc1ccc2c3c1O[C@H]1c4[nH]c5c(c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C[C@@]1(O)[C@H]2Cc3ccc(O)c4c3[C@@]1(CCN2CC1CC1)[C@H]5O4
InChIKey: SQNOQAMOMUBPHK-FFZCCNEYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PDSP Secondary Binding target: OPRD1 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 45.57 nM (pChEMBL 7.340000152587891)
Descriptors: MW 661.8, ALogP 3.82, HBA 8, HBD 5, PSA 121.65, QED 0.29
Compound (SMILES): NC(=O)CNCCC(c1ccccc1)c1ccccc1
InChIKey: BYGXICRJQZKUPA-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 95283.4 nM (pChEMBL 4.019999980926514)
Descriptors: MW 268.36, ALogP 2.28, HBA 2, HBD 2, PSA 55.12, QED 0.76
Compound (SMILES): CNCC(O)c1ccc(O)c(O)c1.Cl
InChIKey: ATADHKWKHYVBTJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 183.21, ALogP 0.35, HBA 4, HBD 4, PSA 72.72, QED 0.51
Compound (SMILES): COC(=O)C(C)(N)Cc1ccc(O)cc1.Cl
InChIKey: OOVDEPZODSXAMU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 209.25, ALogP 0.83, HBA 4, HBD 2, PSA 72.55, QED 0.72
Compound (SMILES): CN(C)CCCOc1nc2c(s1)CCN(C)C2
InChIKey: IBAPYGYDIFHHJS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan human histamine H3 receptor
Measurement: Ki = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 255.39, ALogP 1.46, HBA 5, HBD 0, PSA 28.6, QED 0.74
Compound (SMILES): CN(C)CCCOc1nc2c(s1)CCCC2
InChIKey: OXUUTMNVTLHYLV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan human histamine H3 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 240.37, ALogP 2.35, HBA 4, HBD 0, PSA 25.36, QED 0.74
Compound (SMILES): CN(C)CCCOc1nc2c(s1)CCOC2
InChIKey: KVAZTTURZSLTAA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan human histamine H3 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 242.34, ALogP 1.55, HBA 5, HBD 0, PSA 34.59, QED 0.73
Compound (SMILES): CC[C@H]1[C@@H]2c3ccccc3C[C@]12c1c[nH]cn1
InChIKey: ARHWJJBPLJIHQP-AEGPPILISA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]-RX821002 from human adrenergic Alpha-2C receptor expressed in rat C6 cells after 120 mins by liquid scintillation counting
Measurement: Ki = 0.1698 nM (pChEMBL 9.770000457763672)
Descriptors: MW 224.31, ALogP 3.03, HBA 1, HBD 1, PSA 28.68, QED 0.83
Compound (SMILES): CCC[C@H]1[C@@H]2c3ccccc3C[C@]12c1c[nH]cn1
InChIKey: PRXCUMHAHRIDJF-CWRNSKLLSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]-RX821002 from human adrenergic Alpha-2C receptor expressed in rat C6 cells after 120 mins by liquid scintillation counting
Measurement: Ki = 0.4365 nM (pChEMBL 9.359999656677246)
Descriptors: MW 238.33, ALogP 3.42, HBA 1, HBD 1, PSA 28.68, QED 0.87
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H]([C@@H]6COC(=O)C6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: ZTFGOPUOTATSAL-LZGKLYRASA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 586.68, ALogP -1.44, HBA 12, HBD 8, PSA 206.6, QED 0.14
Compound (SMILES): COc1c2c(nc3ccccc13)OC(C(C)(O)CO)C2
InChIKey: NETGEQWGGLFVRL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 275.3, ALogP 1.29, HBA 5, HBD 2, PSA 71.81, QED 0.88
Compound (SMILES): CN(C)CCN(Cc1cccs1)c1ccccn1.Cl
InChIKey: BONORRGKLJBGRV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 261.39, ALogP 2.71, HBA 4, HBD 0, PSA 19.37, QED 0.8
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1ccccc1
InChIKey: ZPEFMSTTZXJOTM-OULXEKPRSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Compound was evaluated for inhibition of Microbial tyramine oxidase; competitive
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 133.19, ALogP 1.5, HBA 1, HBD 1, PSA 26.02, QED 0.62
Compound (SMILES): Cl.Oc1noc2c1CCNC2
InChIKey: ZDZDSZQYRBZPNN-UHFFFAOYSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 177827.9 nM (pChEMBL 3.75)
Descriptors: MW 140.14, ALogP 0.03, HBA 4, HBD 2, PSA 58.29, QED 0.53
Compound (SMILES): Br.CCCN(CCC)CCc1ccc(O)c(O)c1
InChIKey: QAXMCYJNFHCJFB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 237.34, ALogP 2.76, HBA 3, HBD 2, PSA 43.7, QED 0.72
Compound (SMILES): COc1cc(CC(C)N)c(OC)cc1I.Cl
InChIKey: QVFDMWGKHUFODK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 321.16, ALogP 2.2, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): CC(N)c1cccc(Cl)c1Cl.Cl
InChIKey: FQTXPVLCCDQRHY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 190.07, ALogP 3.01, HBA 1, HBD 1, PSA 26.02, QED 0.72
Compound (SMILES): CC[N+](CC)(CC)CC(=O)Nc1c(C)cccc1C.[Br-]
InChIKey: DLHMKHREUTXMCH-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 263.4, ALogP 3.12, HBA 1, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): Cl.Nc1ccc(-c2ccc3ccccc3n2)cc1
InChIKey: UYYPMQOFLJHJAW-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Activators of Leishmania Mexicana Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 220.28, ALogP 3.48, HBA 2, HBD 1, PSA 38.91, QED 0.64
Compound (SMILES): COC(=O)[C@@H](N)Cc1ccc(O)c(O)c1.Cl
InChIKey: WFGNJLMSYIJWII-FJXQXJEOSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 211.22, ALogP 0.14, HBA 5, HBD 3, PSA 92.78, QED 0.49
Compound (SMILES): Cl.Clc1cc(I)cc(Cl)c1N=C1NCCN1
InChIKey: ULCGXOSKNHMYAX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 355.99, ALogP 2.78, HBA 1, HBD 2, PSA 36.42, QED 0.76
Compound (SMILES): CN(C)CCCOc1nc2c(s1)CCCC2=O
InChIKey: GGIJWDSZAJGYTB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan human histamine H3 receptor
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 254.35, ALogP 1.99, HBA 5, HBD 0, PSA 42.43, QED 0.75
Compound (SMILES): CN1CCc2sc(OCCCN3CCCCC3)nc2C1
InChIKey: JMPPTODNHHWTMD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan human histamine H3 receptor
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 295.45, ALogP 2.39, HBA 5, HBD 0, PSA 28.6, QED 0.78
Compound (SMILES): C1CCN(CCCOc2nc3c(s2)CCCC3)CC1
InChIKey: CWFUYQIOUPGTKY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan human histamine H3 receptor
Measurement: Ki = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 280.44, ALogP 3.28, HBA 4, HBD 0, PSA 25.36, QED 0.77
Compound (SMILES): CC1(C)[C@@H]2c3ccccc3C[C@@]21c1c[nH]cn1
InChIKey: JWXMKFUDAOLJCY-DZGCQCFKSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]-RX821002 from human adrenergic Alpha-2C receptor expressed in rat C6 cells after 120 mins by liquid scintillation counting
Measurement: Ki = 1.175 nM (pChEMBL 8.930000305175781)
Descriptors: MW 224.31, ALogP 3.03, HBA 1, HBD 1, PSA 28.68, QED 0.79
Compound (SMILES): C[C@]12C[C@@]1(c1c[nH]cn1)Cc1ccccc12
InChIKey: DLWKVBPPVYZEML-ZIAGYGMSSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]-RX821002 from human adrenergic Alpha-2C receptor expressed in rat C6 cells after 120 mins by liquid scintillation counting
Measurement: Ki = 2.818 nM (pChEMBL 8.550000190734863)
Descriptors: MW 210.28, ALogP 2.57, HBA 1, HBD 1, PSA 28.68, QED 0.77
Compound (SMILES): CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(N(CCN5CCOCC5)Cc5cccnc5)ncnc4c23)CO1
InChIKey: WOWBDVWWSBMFRA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 expressed in yeast
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 575.74, ALogP 3.66, HBA 11, HBD 0, PSA 88.97, QED 0.33
Compound (SMILES): O=C(/C=C/c1ccccc1)c1cc(O)ccc1O
InChIKey: PZVRZRARFZZBCA-SOFGYWHQSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase in rat RBL1 cells
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 240.26, ALogP 2.99, HBA 3, HBD 2, PSA 57.53, QED 0.49
Compound (SMILES): Cl.NC(CO)C(=O)NNCc1ccc(O)c(O)c1O
InChIKey: ULFCBIUXQQYDEI-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 257.25, ALogP -1.76, HBA 7, HBD 7, PSA 148.07, QED 0.24
Compound (SMILES): O=C(OCCN1CCCCC1)c1c[nH]c2ccccc12
InChIKey: YGKPIROTKVQCCU-UHFFFAOYSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 272.35, ALogP 2.81, HBA 3, HBD 1, PSA 45.33, QED 0.87
Compound (SMILES): C[C@@H]1O[C@H](C[N+](C)(C)C)C[C@H]1O.[Cl-]
InChIKey: WUFRNEJYZWHXLC-CTERPIQNSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Activation of M1-ACh receptor-FLASH/CFP expressed in HEK293 cells assessed as FRET signal
Measurement: EC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 174.26, ALogP 0.23, HBA 2, HBD 1, PSA 29.46, QED 0.61
Compound (SMILES): CNC(=O)OCC[N+](C)(C)C.[Cl-]
InChIKey: RPJDIXRPQHHJFC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 161.22, ALogP 0.05, HBA 2, HBD 1, PSA 38.33, QED 0.59
Compound (SMILES): Cl.NCCc1ccc(O)cc1
InChIKey: RNISDHSYKZAWOK-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 137.18, ALogP 0.89, HBA 2, HBD 2, PSA 46.25, QED 0.64
Compound (SMILES): CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2
InChIKey: GWNOTCOIYUNTQP-FQLXRVMXSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity to CCR5
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 577.72, ALogP 4.58, HBA 6, HBD 3, PSA 119.41, QED 0.38
Compound (SMILES): Cl.NCCc1c[nH]c2ccccc12
InChIKey: KDFBGNBTTMPNIG-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 95283.4 nM (pChEMBL 4.019999980926514)
Descriptors: MW 160.22, ALogP 1.67, HBA 1, HBD 2, PSA 41.81, QED 0.69
Compound (SMILES): CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O[C@H]1[C@H](O)[C@H](OC)[C@H](OC/C2=C\C=C\C[C@H](O)/C(C)=C/[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)/C(C)=C/C(C)=C/C[C@@H]([C@@H](C)O)OC2=O)O[C@@H]1C
InChIKey: ZVGNESXIJDCBKN-UUEYKCAUSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1058.05
Compound (SMILES): C1CCN(CCCOc2nc3c(s2)CCOC3)CC1
InChIKey: CVLKZULUTDOOKP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan human histamine H3 receptor
Measurement: Ki = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 282.41, ALogP 2.47, HBA 5, HBD 0, PSA 34.59, QED 0.78
Compound (SMILES): CC(=O)c1nc(OCCCN2CCCCC2)sc1C
InChIKey: MBMJEBKCSWYTCH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan human histamine H3 receptor
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 282.41, ALogP 2.91, HBA 5, HBD 0, PSA 42.43, QED 0.59
Compound (SMILES): O=C1CCCc2sc(OCCCN3CCCCC3)nc21
InChIKey: GJDCGVAZFUPTAV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan human histamine H3 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 294.42, ALogP 2.92, HBA 5, HBD 0, PSA 42.43, QED 0.78
Compound (SMILES): CCCNc1ncc(-c2ccnc(C3CC3)n2)s1
InChIKey: UHMPVSBKMXDYEC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of bacterially expressed activated p38alpha pre-incubated 10 mins measured after 45 mins by scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 260.37, ALogP 3.3, HBA 5, HBD 1, PSA 50.7, QED 0.9
Compound (SMILES): CN1CCN(c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5C6CCC5COC6)n4)cc3)cc2)CC1
InChIKey: VKMJNPLKASJKMJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 585.71, ALogP 3.14, HBA 10, HBD 2, PSA 111.22, QED 0.45
Compound (SMILES): CN(C)CCOc1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4C5CCC4COC5)n3)cc2)cc1
InChIKey: WOQDAYPPCSYMGN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 574.69, ALogP 3.33, HBA 10, HBD 2, PSA 117.21, QED 0.39
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5C6CCC5COC6)n4)cc3)cc2)CC1
InChIKey: MEENXBJHESDXRJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 599.74, ALogP 3.13, HBA 10, HBD 2, PSA 111.22, QED 0.42
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3C4CCC3COC4)n2)cc1)Nc1ccc(-c2cccnc2)nc1
InChIKey: VXHZLQYXNABHFH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 565.64, ALogP 3.84, HBA 10, HBD 2, PSA 130.52, QED 0.36
Compound (SMILES): O=C(O)Cc1cc(=O)oc2cc(O)c(O)cc12
InChIKey: VZBNZFYHLQRFPS-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid peptide from recombinant N-terminal His6x-tagged human Mcl-1 expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 9360 nM (pChEMBL 5.03000020980835)
Descriptors: MW 236.18, ALogP 0.83, HBA 5, HBD 3, PSA 107.97, QED 0.53
Compound (SMILES): O=c1cc(-c2ccccc2)c2cc(O)c(O)cc2o1
InChIKey: TZRNJQYCOSMOJS-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid peptide from recombinant N-terminal His6x-tagged human Mcl-1 expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): Brc1ccc2c(c1)C=Nc1ccccc1C2
InChIKey: NOVSJLUARMRDQL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in T-REx-HEK293 cells assessed as increase of intracellular calcium level by FDSS assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 272.14, ALogP 4.1, HBA 1, HBD 0, PSA 12.36, QED 0.58
Compound (SMILES): O=C(Nc1ccccc1)OCCCc1cccnc1
InChIKey: CYIYSZYKJGXBSG-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Binding affinity to Lymnaea stagnalis His6-AChBP expressed in Bac-to-Bac baculovirus expression system by surface plasmon resonance biosensor assay
Measurement: Kd = 741310.24 nM (pChEMBL 3.130000114440918)
Descriptors: MW 256.31, ALogP 3.26, HBA 3, HBD 1, PSA 51.22, QED 0.84
Compound (SMILES): O=C(Nc1ccc(Br)cc1)OCCCc1cccnc1
InChIKey: JZSFIMMYDQYNAN-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Binding affinity to Lymnaea stagnalis His6-AChBP expressed in Bac-to-Bac baculovirus expression system by surface plasmon resonance biosensor assay
Measurement: Kd = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 335.2, ALogP 4.03, HBA 3, HBD 1, PSA 51.22, QED 0.84
Compound (SMILES): C[N+](C)(C)CCOC(=O)CBr.[Br-]
InChIKey: AFIIOPIEVQSYHH-UHFFFAOYSA-M
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 225.11, ALogP 0.63, HBA 2, HBD 0, PSA 26.3, QED 0.4
Compound (SMILES): Cl.c1ccc2nc(C3=NCCN3)ccc2c1
InChIKey: DDFHQXAQWZWRSQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 197.24, ALogP 1.58, HBA 3, HBD 1, PSA 37.28, QED 0.75
Compound (SMILES): CC(N)Cc1c[nH]c2ccc(OCc3cccs3)cc12
InChIKey: ALFGDCNSEBJYSP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT1A radioligand binding (ligand: [3H] 8-OH-DPAT)
Measurement: IC50 = 1127.8 nM (pChEMBL 5.949999809265137)
Descriptors: MW 286.4, ALogP 3.7, HBA 3, HBD 2, PSA 51.04, QED 0.75
Compound (SMILES): CN(C)C(=O)/N=N/C(=O)N(C)C
InChIKey: VLSDXINSOMDCBK-BQYQJAHWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 172.19, ALogP 0.8, HBA 2, HBD 0, PSA 65.34, QED 0.51
Compound (SMILES): CN(C)C(=N)NCCC[C@H](N)C(=O)O.Cl
InChIKey: AHSKLSFFKJHWAI-RGMNGODLSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 95283.4 nM (pChEMBL 4.019999980926514)
Descriptors: MW 202.26, ALogP -0.74, HBA 3, HBD 4, PSA 102.44, QED 0.27
Compound (SMILES): CC(C)[C@@]1(NC(=O)[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O.CS(=O)(=O)O
InChIKey: SPXACGZWWVIDGR-SPZWACKZSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 2566, 2570, 1461, 1489, 2567, 1491, 1464 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 611.74, ALogP 2.72, HBA 6, HBD 3, PSA 118.21, QED 0.41
Compound (SMILES): CC1CCN=C(N)S1.Cl
InChIKey: HVJCRMIQAMEJNM-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 19011.5 nM (pChEMBL 4.71999979019165)
Descriptors: MW 130.22, ALogP 0.83, HBA 3, HBD 1, PSA 38.38, QED 0.53
Compound (SMILES): CC1(C)CCC(NC(=O)[C@@H](N)CCC(=O)O)CC1
InChIKey: VCRGLZYPNNAVRP-JTQLQIEISA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 256.35, ALogP 1.26, HBA 3, HBD 3, PSA 92.42, QED 0.69
Compound (SMILES): CCCN1CCC[C@H](c2cccc(O)c2)C1.Cl
InChIKey: NRHUDETYKUBQJT-ZOWNYOTGSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 219.33, ALogP 2.98, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(O)c2)C1.Cl
InChIKey: NRHUDETYKUBQJT-BTQNPOSSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92413 nM (pChEMBL 4.033999919891357)
Descriptors: MW 219.33, ALogP 2.98, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CC[C@H]1/C=C/C=C/C[C@@H](C)[C@H](O)[C@@](C)(O)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)/C=C/C(=O)O[C@@H]2[C@H](C)[C@H](CC1)O[C@]1(CC[C@H](C)[C@H](C[C@@H](C)O)O1)[C@H]2C
InChIKey: MNULEGDCPYONBU-AWJDAWNUSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: Ki values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 791.08, ALogP 5.88, HBA 11, HBD 5, PSA 180.05, QED 0.22
Compound (SMILES): CC(C)NC(C)Cc1ccc(I)cc1.Cl
InChIKey: AFLDFEASYWNJGX-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 84921.4 nM (pChEMBL 4.070000171661377)
Descriptors: MW 303.19, ALogP 3.22, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): Cc1ccccc1/C=C/C1=NCCN1.O=C(O)C(=O)O
InChIKey: QDUUQIGHAAEJDO-UHDJGPCESA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 186.26, ALogP 2.01, HBA 2, HBD 1, PSA 24.39, QED 0.75
Compound (SMILES): Cl.NCCNS(=O)(=O)c1cccc2c(Cl)cccc12
InChIKey: VWAGIWCLJAQLAL-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 284.77, ALogP 1.73, HBA 3, HBD 2, PSA 72.19, QED 0.9
Compound (SMILES): Cc1cccc(C#Cc2ccccc2)n1.Cl
InChIKey: PKDHDJBNEKXCBI-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 193.25, ALogP 2.79, HBA 1, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1
InChIKey: RICZEKWVNZFTNZ-LFGITCQGSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro
Measurement: IC50 = 5730 nM (pChEMBL 5.239999771118164)
Descriptors: MW 707.98, ALogP 3.62, HBA 7, HBD 4, PSA 170.85, QED 0.21
Compound (SMILES): O=c1oc2ccccc2n1Cc1ccccc1
InChIKey: YLCGDHFJQQKIBG-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF tautomerase
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 225.25, ALogP 2.64, HBA 3, HBD 0, PSA 35.14, QED 0.67
Compound (SMILES): COC(=O)c1ccc2c(c1)C=Nc1ccccc1C2
InChIKey: ICOQJKBDQZBIAX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in T-REx-HEK293 cells assessed as increase of intracellular calcium level by FDSS assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 251.28, ALogP 3.13, HBA 3, HBD 0, PSA 38.66, QED 0.62
Compound (SMILES): CCN(CC)Cc1cn(CC=C(C)C)c2ccccc12
InChIKey: VJHRJRUVIWBHAJ-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of recombinant ICMT expressed in Sf9 cells using [3H] AdoMet after 20 mins by scintillation counting
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 270.42, ALogP 4.45, HBA 2, HBD 0, PSA 8.17, QED 0.7
Compound (SMILES): O=C(Nc1ccccc1)O[C@H]1CN2CCC1CC2
InChIKey: JEPJAGMRBZWMCT-ZDUSSCGKSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Binding affinity to Lymnaea stagnalis His6-AChBP expressed in Bac-to-Bac baculovirus expression system by surface plasmon resonance biosensor assay
Measurement: Kd = 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 246.31, ALogP 2.33, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): O=C(Nc1ccc(Br)cc1)O[C@H]1CN2CCC1CC2
InChIKey: SLJMPDGIEKZJAU-ZDUSSCGKSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Binding affinity to Lymnaea stagnalis His6-AChBP expressed in Bac-to-Bac baculovirus expression system by surface plasmon resonance biosensor assay
Measurement: Kd = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 325.21, ALogP 3.09, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): O=C(Nc1ccccc1)N[C@H]1CN2CCC1CC2
InChIKey: UKUMWXFJVPUQDS-ZDUSSCGKSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Binding affinity to Lymnaea stagnalis His6-AChBP expressed in Bac-to-Bac baculovirus expression system by surface plasmon resonance biosensor assay
Measurement: Kd = 18620.87 nM (pChEMBL 4.730000019073486)
Descriptors: MW 245.33, ALogP 1.9, HBA 2, HBD 2, PSA 44.37, QED 0.84
Compound (SMILES): CC(=O)NC(C(=O)N[C@@H](Cc1ccccc1)CC(O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccccc2)C(=O)O1)C(C)C
InChIKey: XESKRTWBOYRKRZ-UZXNJQBRSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 131.4 nM (pChEMBL 6.880000114440918)
Descriptors: MW 614.74, ALogP 3.38, HBA 6, HBD 4, PSA 137.07, QED 0.22
Compound (SMILES): CC(=O)NC(C(=O)N[C@@H](Cc1ccccc1)CC(O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccc(F)c(F)c2)C(=O)O1)C(C)C
InChIKey: JPSCLCKRSRMCFP-GWJZIYELSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 2.13 nM (pChEMBL 8.670000076293945)
Descriptors: MW 650.72, ALogP 3.66, HBA 6, HBD 4, PSA 137.07, QED 0.21
Compound (SMILES): CC(=O)NC(C(=O)N[C@@H](Cc1ccccc1)CC(O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2cccc(C(F)(F)F)c2)C(=O)O1)C(C)C
InChIKey: LLSDCSYISTWPMW-UZXNJQBRSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 2.62 nM (pChEMBL 8.579999923706055)
Descriptors: MW 682.74, ALogP 4.4, HBA 6, HBD 4, PSA 137.07, QED 0.2
Compound (SMILES): CC(=O)NC(C(=O)N[C@@H](Cc1ccccc1)CC(O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2cccc(C(C)=O)c2)C(=O)O1)C(C)C
InChIKey: CZPLKLADANMGQQ-OJNLMMAFSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 656.78, ALogP 3.58, HBA 7, HBD 4, PSA 154.14, QED 0.18
Compound (SMILES): COC(=O)NC(C(=O)N[C@@H](Cc1ccccc1)CC(O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccccc2)C(=O)O1)C(C)(C)C
InChIKey: TUIJZRRAKRNJGG-IGFSXIAFSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 3.51 nM (pChEMBL 8.460000038146973)
Descriptors: MW 644.77, ALogP 3.99, HBA 7, HBD 4, PSA 146.3, QED 0.22
Compound (SMILES): Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)CC(O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccccc2)C(=O)O1
InChIKey: ODZZSPNMADKGPQ-HESALCJHSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 8.05 nM (pChEMBL 8.09000015258789)
Descriptors: MW 635.76, ALogP 4.91, HBA 6, HBD 3, PSA 117.2, QED 0.18
Compound (SMILES): CC(=O)c1cccc(N2C[C@@H](C(=O)N[C@@H](Cc3ccccc3)C(O)C[C@H](Cc3ccccc3)NC(=O)COc3c(C)cccc3C)OC2=O)c1
InChIKey: UVTHAOVACKMIFO-UCJNBXIQSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 35.11 nM (pChEMBL 7.460000038146973)
Descriptors: MW 677.8, ALogP 5.12, HBA 7, HBD 3, PSA 134.27, QED 0.15
Compound (SMILES): CC(=O)c1ccc(N2C[C@@H](C(=O)N[C@@H](Cc3ccccc3)C(O)C[C@H](Cc3ccccc3)NC(=O)COc3c(C)cccc3C)OC2=O)cc1
InChIKey: VEJOBLYVGLPABL-UCJNBXIQSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 39.87 nM (pChEMBL 7.400000095367432)
Descriptors: MW 677.8, ALogP 5.12, HBA 7, HBD 3, PSA 134.27, QED 0.15
Compound (SMILES): Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)C(O)C[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccccc2)C(=O)O1
InChIKey: XSHNENOGALPUOZ-HESALCJHSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 4731 nM (pChEMBL 5.329999923706055)
Descriptors: MW 635.76, ALogP 4.91, HBA 6, HBD 3, PSA 117.2, QED 0.18
Compound (SMILES): Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)C(O)C[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2cccc(C(F)(F)F)c2)C(=O)O1
InChIKey: BFHBZKMCMTWBSI-HESALCJHSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 21.63 nM (pChEMBL 7.670000076293945)
Descriptors: MW 703.76, ALogP 5.93, HBA 6, HBD 3, PSA 117.2, QED 0.15
Compound (SMILES): O=C(Cc1ccc2c(c1)OCO2)N[C@H](CC[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccccc2)C(=O)O1)Cc1ccccc1
InChIKey: DPAPIHTYQLSQES-RWSVXVLSSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 657 nM (pChEMBL 6.179999828338623)
Descriptors: MW 619.72, ALogP 5.22, HBA 6, HBD 2, PSA 106.2, QED 0.21
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(O)C[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccccc2)C(=O)O1)OC1CCOC1
InChIKey: VUSUYRYQWVAXMK-PGXNPWTNSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 587.67, ALogP 3.62, HBA 7, HBD 3, PSA 126.43, QED 0.3
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(O)C[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2cccc(C(F)(F)F)c2)C(=O)O1)OCc1ccccn1
InChIKey: GUSJNLJDSIJXRC-QXLLXRKJSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 41.09 nM (pChEMBL 7.389999866485596)
Descriptors: MW 676.69, ALogP 5.44, HBA 7, HBD 3, PSA 130.09, QED 0.17
Compound (SMILES): COC(=O)NC(C(=O)NN(CC(C)C)CC(O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccccc2)C(=O)O1)C(C)(C)C
InChIKey: HURZZMNNKMZLQC-JRJAHHBKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 611.74, ALogP 2.86, HBA 8, HBD 4, PSA 149.54, QED 0.25
Compound (SMILES): COC(=O)NC(C(=O)N[C@@H](Cc1ccccc1)C(O)CN(CC(C)C)NC(=O)C1CN(c2ccccc2)C(=O)O1)C(C)(C)C
InChIKey: KLUPNGHJEAUIGT-IQSBJVTKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 611.74, ALogP 2.86, HBA 8, HBD 4, PSA 149.54, QED 0.25
Compound (SMILES): CC(=O)c1cccc(N2CC(C(=O)NN(Cc3ccc(-c4ccccn4)cc3)CC(O)[C@H](Cc3ccccc3)NC(=O)[C@@H]3CN(c4cccc(C(C)=O)c4)C(=O)O3)OC2=O)c1
InChIKey: BEQKYIIVCGSEAQ-CLXDSZDISA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 824.89, ALogP 5.13, HBA 11, HBD 3, PSA 187.78, QED 0.09
Compound (SMILES): Nc1cc(=O)nc(N)[nH]1
InChIKey: SWELIMKTDYHAOY-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 126.12, ALogP -1.07, HBA 4, HBD 3, PSA 97.79, QED 0.41
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(C#N)c2)C1.Cl
InChIKey: AZJNIMLZMPQSPE-XFULWGLBSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 228.34, ALogP 3.15, HBA 2, HBD 0, PSA 27.03, QED 0.79
Compound (SMILES): C[N+](C)(C)CCC(=O)c1cccc2ccccc12.[I-]
InChIKey: QZXMJYVXMZJOAO-UHFFFAOYSA-M
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 33807.8 nM (pChEMBL 4.46999979019165)
Descriptors: MW 242.34, ALogP 3.12, HBA 1, HBD 0, PSA 17.07, QED 0.59
Compound (SMILES): Cl.N=c1ccn2c(n1)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]12
InChIKey: KZOWNALBTMILAP-JBMRGDGGSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 225.2, ALogP -1.63, HBA 7, HBD 3, PSA 100.59, QED 0.53
Compound (SMILES): CCn1cc(C(=O)[O-])c(=O)c2ccc(C)nc21.[Na+]
InChIKey: ROKRAUFZFDQWLE-UHFFFAOYSA-M
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 232.24, ALogP 1.42, HBA 4, HBD 1, PSA 72.19, QED 0.85