lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@H]2CO[C@@H]1C2
InChIKey: LQANGKSBLPMBTJ-BRSNVKEHSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 350.5, ALogP 4.34, HBA 3, HBD 2, PSA 66.76, QED 0.41
Compound (SMILES): CC(=O)c1c(C)cc2cccc(O)c2c1O
InChIKey: DMLHPCALHMPJHS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 using arachidonic acid as substrate preincubated for 10 mins before substrate addition measured after 5 mins by EIA
Measurement: IC50 = 32280 nM (pChEMBL 4.489999771118164)
Descriptors: MW 216.24, ALogP 2.76, HBA 3, HBD 2, PSA 57.53, QED 0.72
Compound (SMILES): CC1=C(C/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)C(=O)c2ccccc2C1=O
InChIKey: MBWXNTAXLNYFJB-LKUDQCMESA-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 450.71, ALogP 9.16, HBA 2, HBD 0, PSA 34.14, QED 0.26
Compound (SMILES): COc1cc(O)c2c(c1)COC2=O
InChIKey: DQVAVEZQPWBKEW-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 180.16, ALogP 1.07, HBA 4, HBD 1, PSA 55.76, QED 0.66
Compound (SMILES): COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc4c(c3Oc3cc5c(cc3OC)CCN(C)[C@@H]5C2)OCO4)CCN1C
InChIKey: YVPXVXANRNDGTA-WDYNHAJCSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGI6
Assay: Displacement of [125I]apamin from human SK3 expressed in HEK293 cells assessed as inhibition constant incubated for 1 hr by liquid scintillation counting analysis
Measurement: Ki = 1091 nM (pChEMBL 5.960000038146973)
Descriptors: MW 606.72, ALogP 6.87, HBA 8, HBD 0, PSA 61.86, QED 0.25
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1N
InChIKey: PKEDBIGNILOTHW-YWEYNIOJSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 245.24, ALogP 0.54, HBA 5, HBD 1, PSA 77.15, QED 0.73
Compound (SMILES): CN1C(=N)N(C)/C(=N/c2nc(Cc3ccc4c(c3)OCO4)c(Cc3ccc4c(c3)OCO4)n2C)C1=O
InChIKey: RZKRATQHPLTYSI-GQZUJQTPSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Displacement of [3H]LTB4 from LTB4 receptor expressed in human U937 cell membrane
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 488.5, ALogP 2.43, HBA 9, HBD 1, PSA 114.5, QED 0.59
Compound (SMILES): O=C(O)c1cc(N(Cc2ccccc2O)Cc2ccccc2O)ccc1O
InChIKey: RTYOLBQXFXYMKY-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 365.39, ALogP 3.71, HBA 5, HBD 4, PSA 101.23, QED 0.53
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: PLYRYAHDNXANEG-QMWPFBOUSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from GRP94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Kd = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 294.27, ALogP -2.23, HBA 9, HBD 4, PSA 148.41, QED 0.49
Compound (SMILES): O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1
InChIKey: XHCADAYNFIFUHF-TVKJYDDYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 340.28, ALogP -1.32, HBA 9, HBD 5, PSA 149.82, QED 0.43
Compound (SMILES): C/C=C(\C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@@]2(CO)C(CC1(C)C)C1=CC[C@@H]3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](CO)C4CC[C@@]3(C)[C@@]1(C)C[C@H]2O
InChIKey: VSRMYECBCGPXAW-SIVHJCNUSA-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 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 1117.24
Compound (SMILES): CC12CCC(CC1)C(C)(C)O2
InChIKey: WEEGYLXZBRQIMU-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 154.25, ALogP 2.74, HBA 1, HBD 0, PSA 9.23, QED 0.52
Compound (SMILES): O=C(CCc1ccccc1)C[C@@H]1C[C@@H](c2ccccc2)c2c(cc(/C=C/c3ccccc3)oc2=O)O1
InChIKey: IAIGBNIWSBFKNA-FIACUDKOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza Virus A/Belzig/2/01 (H1N1) neuraminidase
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 476.57, ALogP 6.69, HBA 4, HBD 0, PSA 56.51, QED 0.28
Compound (SMILES): COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)CCc1ccc(O)cc1
InChIKey: SVTCZHIDEDUTBH-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 356.42, ALogP 4.14, HBA 5, HBD 3, PSA 86.99, QED 0.51
Compound (SMILES): C=CCc1cc(OC)c2c(c1)OCO2
InChIKey: BNWJOHGLIBDBOB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 192.21, ALogP 2.15, HBA 3, HBD 0, PSA 27.69, QED 0.69
Compound (SMILES): CC[C@@H](C)[C@@H](O)C(=O)OC[C@H]1CCN2CCC[C@@H]12
InChIKey: AVBKRVFZNFJQBK-FVCCEPFGSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human cloned muscarinic M3 receptor expressed in insect Sf9 cells
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 255.36, ALogP 1.42, HBA 4, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): O=c1c(-c2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
InChIKey: IQAMTZLKUHMPPE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 538.46, ALogP 5.13, HBA 10, HBD 6, PSA 181.8, QED 0.18
Compound (SMILES): COc1cc(C[C@H]2C(O)OC[C@@H]2Cc2ccc3c(c2)OCO3)cc(OC)c1OC
InChIKey: SOCNBZCAGNYAED-OKFXBHNASA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human liver microsome CYP2D6 in assessed as [14C]formaldehyde formation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.44, ALogP 2.81, HBA 7, HBD 1, PSA 75.61, QED 0.76
Compound (SMILES): COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc3c(c2)OCO3)cc(OC)c1OC
InChIKey: FDHFWHRGVDRJIK-IRXDYDNUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human liver microsome CYP2D6 in assessed as [14C]formaldehyde formation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.46, ALogP 2.44, HBA 7, HBD 2, PSA 86.61, QED 0.63
Compound (SMILES): COc1ccc2c(c1OC)CN1CCc3cc4c(cc3[C@H]1C2)OCO4
InChIKey: VZTUIEROBZXUFA-MRXNPFEDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 339.39, ALogP 3.09, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): C#CCCCCCCCCCCCC(O)CC(O)CO
InChIKey: OHLQBKZXSJYBMK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 284.44, ALogP 3.01, HBA 3, HBD 3, PSA 60.69, QED 0.34
Compound (SMILES): O=C1NC(=O)/C(=C2\CCNC(=O)c3[nH]ccc32)N1
InChIKey: MOYLWFAZPQYOGQ-VURMDHGXSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of core catalytic domain of SENP1 (unknown origin) using SUMO3-EKL as substrate
Measurement: IC50 > 31600 nM (pChEMBL 4.5)
Descriptors: MW 246.23, ALogP -0.3, HBA 3, HBD 4, PSA 103.09, QED 0.37
Compound (SMILES): O=C1NC(=O)/C(=C2\CCNC(=O)c3[nH]c(Br)cc32)N1
InChIKey: LEWMERXWKZWRBX-DAXSKMNVSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 325.12, ALogP 0.46, HBA 3, HBD 4, PSA 103.09, QED 0.41
Compound (SMILES): CCCCCC/C=C\CCCCCCCCCc1cccc(O)c1
InChIKey: BIEZSEGUHJMPKG-FPLPWBNLSA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 (SINGLE PROTEIN), Bos taurus
UniProt: P08487
Assay: Inhibition of bovine brain PI-PLCgamma1 at 125 ug/mL
Measurement: IC50 = 95020 nM (pChEMBL 4.019999980926514)
Descriptors: MW 330.56, ALogP 7.58, HBA 1, HBD 1, PSA 20.23, QED 0.26
Compound (SMILES): CCCCCC/C=C\CCCCCCCCCc1cccc(O)c1C(=O)O
InChIKey: MBYNDKVOZOAOIS-FPLPWBNLSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of amidolytic activity of human tissue factor/human factor 7a
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 374.57, ALogP 7.28, HBA 2, HBD 2, PSA 57.53, QED 0.24
Compound (SMILES): CCN1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@](O)([C@@H](OC)[C@H]23)[C@@H]14
InChIKey: XLTANAWLDBYGFU-BVFBBISOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity against alpha7 nAChR (nicotinic acetylcholine receptor) using [3H]-MLA as a radioligand relative to alpha4-beta2
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 682.81, ALogP 2.04, HBA 11, HBD 2, PSA 144.3, QED 0.29
Compound (SMILES): C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: FBSKJMQYURKNSU-ZLSOWSIRSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of recombinant ovine COX2 using arachidonic acid as substrate preincubated for 15 mins followed by arachidonic acid addition measured after 2 mins by ELISA
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 624.59, ALogP -1.02, HBA 15, HBD 9, PSA 245.29, QED 0.09
Compound (SMILES): CCCCCCCCCCCCCc1cc(O)cc(O)c1
InChIKey: UXOGOSLLGMYCNL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 assessed as reduction in PGE2 level using 10 uM arachidonic acid as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 292.46, ALogP 5.95, HBA 2, HBD 2, PSA 40.46, QED 0.47
Compound (SMILES): C[C@H]1CC[C@@]23C[C@]2(C)CCC[C@@H]3[C@@]1(C)CCC1=CC[C@H](C2=CC(=O)O[C@H]2O)OC1
InChIKey: FPUWYDSKOKLTDH-FRMRWZTPSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human synovial group2 sPLA2 by liquid scintillation counting
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 400.56, ALogP 4.92, HBA 4, HBD 1, PSA 55.76, QED 0.54
Compound (SMILES): CC1=CCC[C@@H]2[C@@](C)(CCC3=CC[C@H](C4=CC(=O)O[C@H]4O)OC3)[C@@H](C)CC[C@@]12C
InChIKey: WBDQPITVPUAHAN-DRCQBYJMSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14423
Assay: Inhibition of rat air pouch group2 sPLA2 at 10 uM by liquid scintillation counting
Measurement: IC50 = 65100 nM (pChEMBL 4.190000057220459)
Descriptors: MW 400.56, ALogP 5.08, HBA 4, HBD 1, PSA 55.76, QED 0.53
Compound (SMILES): O=c1ccc2c(ccc3ccoc32)o1
InChIKey: HMUJHZNYHJMOHR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 20 mins by spectrophotometric analysis
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 186.17, ALogP 2.54, HBA 3, HBD 0, PSA 43.35, QED 0.51
Compound (SMILES): OC[C@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: CLVUFWXGNIFGNC-OVHBTUCOSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibitory activity measured against alpha-glucosidase of rat intestinal maltase by colorimetric assay using the D-glucose oxidase-peroxidase method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 193.2, ALogP -3.61, HBA 6, HBD 6, PSA 113.18, QED 0.27
Compound (SMILES): CNC1=C(Cl)C(=O)c2ccncc2C1=O
InChIKey: YIDGULDOJYFHGX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 222.63, ALogP 1.13, HBA 4, HBD 1, PSA 59.06, QED 0.77
Compound (SMILES): O=C1C=C(NCCO)C(=O)c2cnccc21
InChIKey: JPUNXFPVVKDHNP-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 218.21, ALogP -0.07, HBA 5, HBD 2, PSA 79.29, QED 0.74
Compound (SMILES): CNC1=C(Br)C(=O)c2ccncc2C1=O
InChIKey: YZQJGPPACTZUKY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 267.08, ALogP 1.29, HBA 4, HBD 1, PSA 59.06, QED 0.83
Compound (SMILES): CC(C)CC(=O)O[C@H]1/C=C/C=C/C(=O)O[C@H]2[C@@H](C)C[C@@H]3[C@]2(O)[C@H](O)[C@@]2(CO)O[C@H]2[C@H]2[C@H]4OC5(c6ccccc6)O[C@@H]([C@@H](C)[C@@]23O5)[C@@]4(O)[C@](C)(O)C[C@H]2CC[C@H]1[C@H]2C
InChIKey: ZAVYYYQORHVVFN-BDGVIKSFSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of adrenergic receptor 1b receptor expressed in HEK293 cells assessed as inhibition of calcium influx after 10 mins by Fluo-4-AM based fluorimetry
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 794.93, ALogP 3.04, HBA 13, HBD 5, PSA 193.97, QED 0.22
Compound (SMILES): CN1C(=O)[C@]2(Cc3cn([C@]45C[C@@]67SS[C@@](CO)(C(=O)N6[C@H]4Nc4ccccc45)N(C)C7=O)c4ccccc34)SS[C@@]1(CO)C(=O)N2C
InChIKey: ZRZWBWPDBOVIGQ-YWZWRZHGSA-N
Target: Histone acetyltransferase p300/Hypoxia-inducible factor 1-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha/p300 protein-protein interaction in human cells after 2 hrs by immunoprecipitation assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 710.89, ALogP 1.87, HBA 12, HBD 3, PSA 138.66, QED 0.33
Compound (SMILES): C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(C)[C@@H]2CC[C@@H]1[C@H]3O
InChIKey: VSDVMWBRICFVRW-BIGDWJEQSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 334.46, ALogP 2.07, HBA 4, HBD 3, PSA 77.76, QED 0.59
Compound (SMILES): Oc1cc(O)cc(Oc2c(O)cc(O)c3c2Oc2c(O)cc(O)cc2O3)c1
InChIKey: PCZZRBGISTUIOA-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Noncompetitive inhibition of human recombinant BACE1 after 60 mins by Dixon plot analysis
Measurement: Ki = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 372.29, ALogP 3.61, HBA 9, HBD 6, PSA 149.07, QED 0.31
Compound (SMILES): Oc1cc(O)cc(Oc2c(O)cc(O)c3c2Oc2c(O)cc(Oc4c(O)cc(Oc5c(O)cc(O)c6c5Oc5c(O)cc(O)cc5O6)cc4O)cc2O3)c1
InChIKey: DRZQFGYIIYNNEC-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Noncompetitive inhibition of human recombinant BACE1 after 60 mins by Dixon plot analysis
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 742.55, ALogP 7.62, HBA 18, HBD 11, PSA 287.14, QED 0.08
Compound (SMILES): CC1(C)C=C2[C@H]3CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC1
InChIKey: UMYJVVZWBKIXQQ-QALSDZMNSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 454.7, ALogP 7.44, HBA 2, HBD 1, PSA 54.37, QED 0.42
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1c(O)cc(C)c(C(=O)O)c1O
InChIKey: QPIZDZGIXDKCRC-JTCWOHKRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using Rh-EVNNLDAEFK fluorogenic peptide as substrate incubated for 3 hrs by FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 372.51, ALogP 6.07, HBA 3, HBD 3, PSA 77.76, QED 0.46
Compound (SMILES): N=C(N)NCCCCCCCCC(=O)C(N)CCCNC(=N)N
InChIKey: YLKMPCDZOHNNJU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of QNB from muscarinic M4 receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 327.48, ALogP 0.36, HBA 4, HBD 7, PSA 166.89, QED 0.14
Compound (SMILES): CC(=O)NC(CCCNC(=N)N)C(=O)CCCCCCCCNC(=N)N
InChIKey: OFODYLDIASSKRR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of QNB from muscarinic M4 receptor
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 369.51, ALogP 0.54, HBA 4, HBD 7, PSA 169.97, QED 0.13
Compound (SMILES): COc1cc(O)c2c(=O)c3c(O)c(-c4c(O)c([C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(O)c5c(=O)cc(-c6ccc(O)c(O)c6)oc45)cc(O)c3oc2c1
InChIKey: JAANJQNFIJSRTK-KYRPIRIWSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 using template-primer [oligo(dT)12-18 + poly(rA)] by competitive type inhibition assay
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 720.59, ALogP 1.85, HBA 17, HBD 11, PSA 301.41, QED 0.07
Compound (SMILES): CN1CCc2cc3c(c4c2[C@H]1Cc1ccccc1-4)OCO3
InChIKey: JCTYWRARKVGOBK-CQSZACIVSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]-HEAT from human adrenergic alpha1A receptor expressed in rat-1 cells
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 279.34, ALogP 3.17, HBA 3, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): CCC(C)/C=C(C)/C=C/C=C/C=C/C(=O)c1c(O)c(-c2ccc(O)cc2)c[nH]c1=O
InChIKey: WCQOVQCOVLYQSA-PDOAJKQXSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH in human U937 cells using [ethanolamine-1-3H]AEA as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.49, ALogP 5.3, HBA 4, HBD 3, PSA 90.39, QED 0.32
Compound (SMILES): C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: DCYOADKBABEMIQ-OWMUPTOHSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 = 30965 nM (pChEMBL 4.510000228881836)
Descriptors: MW 464.38, ALogP 0.19, HBA 12, HBD 8, PSA 210.51, QED 0.24
Compound (SMILES): C=C(C)C1(O)OC(=O)C=C1OC
InChIKey: YCOFRPYSZKIPBQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 170.16, ALogP 0.34, HBA 4, HBD 1, PSA 55.76, QED 0.48
Compound (SMILES): O=c1cc(-c2ccc3c(c2)OCO3)oc2ccccc12
InChIKey: XJKWXDPKDNEEKV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 266.25, ALogP 3.19, HBA 4, HBD 0, PSA 48.67, QED 0.68
Compound (SMILES): COc1cc(-c2cc(=O)c3ccc(O)cc3o2)cc(OC)c1OC
InChIKey: MDEDRFPEUVNRFK-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 33700 nM (pChEMBL 4.46999979019165)
Descriptors: MW 328.32, ALogP 3.19, HBA 6, HBD 1, PSA 78.13, QED 0.79
Compound (SMILES): Nc1c(-c2ccccc2)oc2ccccc2c1=O
InChIKey: ZMFXTDDPSAJSFY-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 T654M mutant (unknown origin) preincubated for 30 mins before substrate addition by FRET assay
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 237.26, ALogP 3.04, HBA 3, HBD 1, PSA 56.23, QED 0.71
Compound (SMILES): O=C1c2cc(O)c(O)cc2OC(c2ccc(O)c(O)c2)C1O
InChIKey: JIVANWVLNGMSOX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin)
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 304.25, ALogP 1.19, HBA 7, HBD 5, PSA 127.45, QED 0.5
Compound (SMILES): Cc1c(O)cc2c(c1O)C(=O)CC(c1ccc(O)cc1)O2
InChIKey: SLFZBNOERHGNMI-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 3944.08 nM (pChEMBL 5.400000095367432)
Descriptors: MW 286.28, ALogP 2.82, HBA 5, HBD 3, PSA 86.99, QED 0.75
Compound (SMILES): COc1ccc2c(c1)C(=O)CC(c1ccccc1)O2
InChIKey: YURQMHCZHLMHIB-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 expressed in MDCK cells using rhodamine 123 staining by flow cytometry
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 254.28, ALogP 3.4, HBA 3, HBD 0, PSA 35.53, QED 0.82
Compound (SMILES): Cc1ccc2oc(-c3ccccc3)c(O)c(=O)c2c1
InChIKey: KLGALCMPMFKGDQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 252.27, ALogP 3.47, HBA 3, HBD 1, PSA 50.44, QED 0.72
Compound (SMILES): Cc1oc2cc(O)ccc2c(=O)c1-c1ccccc1
InChIKey: BBCDTCKKROIGAB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 252.27, ALogP 3.47, HBA 3, HBD 1, PSA 50.44, QED 0.72
Compound (SMILES): O=c1cc(-c2ccccc2F)oc2ccccc12
InChIKey: WGCVYBFPCUCTRY-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 240.23, ALogP 3.6, HBA 2, HBD 0, PSA 30.21, QED 0.65
Compound (SMILES): COc1c(CC=C(C)C)c(O)c(C(CC(C)C)c2c(O)c(CC=C(C)C)c(O)c(C(C)=O)c2O)c(O)c1C(C)=O
InChIKey: KLFWXYAHGSXKAW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli MV1190 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 554.68, ALogP 6.82, HBA 8, HBD 5, PSA 144.52, QED 0.15
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc3cnc[nH]3)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CSSC[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N2)NC1=O
InChIKey: YVIIHEKJCKCXOB-STYWVVQQSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGI6
Assay: Inhibition of Kca2.3 channel expressed in HEK293 cells by electrophysiology assay
Measurement: IC50 = 0.064 nM (pChEMBL 10.1899995803833)
Descriptors: MW 2027.38
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@H]2CO[C@@H]1C2
InChIKey: LQANGKSBLPMBTJ-BRSNVKEHSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 350.5, ALogP 4.34, HBA 3, HBD 2, PSA 66.76, QED 0.41
Compound (SMILES): CC1=C(C/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)C(=O)c2ccccc2C1=O
InChIKey: MBWXNTAXLNYFJB-LKUDQCMESA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 450.71, ALogP 9.16, HBA 2, HBD 0, PSA 34.14, QED 0.26
Compound (SMILES): COc1cc(O)c2c(c1)COC2=O
InChIKey: DQVAVEZQPWBKEW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 180.16, ALogP 1.07, HBA 4, HBD 1, PSA 55.76, QED 0.66
Compound (SMILES): COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc4c(c3Oc3cc5c(cc3OC)CCN(C)[C@@H]5C2)OCO4)CCN1C
InChIKey: YVPXVXANRNDGTA-WDYNHAJCSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi recombinant trypanothione reductase
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 606.72, ALogP 6.87, HBA 8, HBD 0, PSA 61.86, QED 0.25
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1N
InChIKey: PKEDBIGNILOTHW-YWEYNIOJSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A using KKISGRLSPIMTEQ as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 245.24, ALogP 0.54, HBA 5, HBD 1, PSA 77.15, QED 0.73
Compound (SMILES): O=C(O)c1cc(N(Cc2ccccc2O)Cc2ccccc2O)ccc1O
InChIKey: RTYOLBQXFXYMKY-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 365.39, ALogP 3.71, HBA 5, HBD 4, PSA 101.23, QED 0.53
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: PLYRYAHDNXANEG-QMWPFBOUSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from GRP94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 294.27, ALogP -2.23, HBA 9, HBD 4, PSA 148.41, QED 0.49
Compound (SMILES): O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1
InChIKey: XHCADAYNFIFUHF-TVKJYDDYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 340.28, ALogP -1.32, HBA 9, HBD 5, PSA 149.82, QED 0.43
Compound (SMILES): C/C=C(\C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@@]2(CO)C(CC1(C)C)C1=CC[C@@H]3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](CO)C4CC[C@@]3(C)[C@@]1(C)C[C@H]2O
InChIKey: VSRMYECBCGPXAW-SIVHJCNUSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells
Measurement: IC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 1117.24
Compound (SMILES): CC12CCC(CC1)C(C)(C)O2
InChIKey: WEEGYLXZBRQIMU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 154.25, ALogP 2.74, HBA 1, HBD 0, PSA 9.23, QED 0.52
Compound (SMILES): O=C(CCc1ccccc1)C[C@@H]1C[C@@H](c2ccccc2)c2c(cc(/C=C/c3ccccc3)oc2=O)O1
InChIKey: IAIGBNIWSBFKNA-FIACUDKOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza Virus A/Horneburg/IDT7489/08 (H1N1) neuraminidase
Measurement: IC50 = 1.11 nM (pChEMBL 8.960000038146973)
Descriptors: MW 476.57, ALogP 6.69, HBA 4, HBD 0, PSA 56.51, QED 0.28
Compound (SMILES): COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)CCc1ccc(O)cc1
InChIKey: SVTCZHIDEDUTBH-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.42, ALogP 4.14, HBA 5, HBD 3, PSA 86.99, QED 0.51
Compound (SMILES): C=CCc1cc(OC)c2c(c1)OCO2
InChIKey: BNWJOHGLIBDBOB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 192.21, ALogP 2.15, HBA 3, HBD 0, PSA 27.69, QED 0.69
Compound (SMILES): CC[C@@H](C)[C@@H](O)C(=O)OC[C@H]1CCN2CCC[C@@H]12
InChIKey: AVBKRVFZNFJQBK-FVCCEPFGSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human cloned muscarinic M4 receptor expressed in insect Sf9 cells
Measurement: IC50 = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 255.36, ALogP 1.42, HBA 4, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): O=c1c(-c2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
InChIKey: IQAMTZLKUHMPPE-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 538.46, ALogP 5.13, HBA 10, HBD 6, PSA 181.8, QED 0.18
Compound (SMILES): COc1ccc2c(c1OC)CN1CCc3cc4c(cc3[C@H]1C2)OCO4
InChIKey: VZTUIEROBZXUFA-MRXNPFEDSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 339.39, ALogP 3.09, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): C#CCCCCCCCCCCCC(O)CC(O)CO
InChIKey: OHLQBKZXSJYBMK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 284.44, ALogP 3.01, HBA 3, HBD 3, PSA 60.69, QED 0.34
Compound (SMILES): O=C1NC(=O)/C(=C2\CCNC(=O)c3[nH]ccc32)N1
InChIKey: MOYLWFAZPQYOGQ-VURMDHGXSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 21 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK80
Assay: Inhibition of core catalytic domain of USP21 (unknown origin) using ubiquitin-Rh110 as substrate
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 246.23, ALogP -0.3, HBA 3, HBD 4, PSA 103.09, QED 0.37
Compound (SMILES): CCCCCC/C=C\CCCCCCCCCc1cccc(O)c1C(=O)O
InChIKey: MBYNDKVOZOAOIS-FPLPWBNLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate after 10 mins by Ellman's spectrophotometric method
Measurement: IC50 = 573 nM (pChEMBL 6.239999771118164)
Descriptors: MW 374.57, ALogP 7.28, HBA 2, HBD 2, PSA 57.53, QED 0.24
Compound (SMILES): CCN1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@](O)([C@@H](OC)[C@H]23)[C@@H]14
InChIKey: XLTANAWLDBYGFU-BVFBBISOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity against alpha-7 nAChR (nicotinic acetylcholine receptor) using [3H]epibatidine as a radioligand relative to alpha4-beta2
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 682.81, ALogP 2.04, HBA 11, HBD 2, PSA 144.3, QED 0.29
Compound (SMILES): C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: FBSKJMQYURKNSU-ZLSOWSIRSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response from peptide substrate
Measurement: IC50 = 4540 nM (pChEMBL 5.340000152587891)
Descriptors: MW 624.59, ALogP -1.02, HBA 15, HBD 9, PSA 245.29, QED 0.09
Compound (SMILES): C[C@H]1CC[C@@]23C[C@]2(C)CCC[C@@H]3[C@@]1(C)CCC1=CC[C@H](C2=CC(=O)O[C@H]2O)OC1
InChIKey: FPUWYDSKOKLTDH-FRMRWZTPSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14423
Assay: Inhibition of rat air pouch group2 sPLA2 at 10 uM by liquid scintillation counting
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 400.56, ALogP 4.92, HBA 4, HBD 1, PSA 55.76, QED 0.54
Compound (SMILES): CC1=CCC[C@@H]2[C@@](C)(CCC3=CC[C@H](C4=CC(=O)O[C@H]4O)OC3)[C@@H](C)CC[C@@]12C
InChIKey: WBDQPITVPUAHAN-DRCQBYJMSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14423
Assay: Inhibition of rat air pouch group2 sPLA2 by liquid scintillation counting
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 400.56, ALogP 5.08, HBA 4, HBD 1, PSA 55.76, QED 0.53
Compound (SMILES): OC[C@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: CLVUFWXGNIFGNC-OVHBTUCOSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibitory activity measured against alpha-glucosidase of rat intestinal sucrase by colorimetric assay using the D-glucose oxidase-peroxidase method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 193.2, ALogP -3.61, HBA 6, HBD 6, PSA 113.18, QED 0.27
Compound (SMILES): CNC1=C(Cl)C(=O)c2ccncc2C1=O
InChIKey: YIDGULDOJYFHGX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 222.63, ALogP 1.13, HBA 4, HBD 1, PSA 59.06, QED 0.77
Compound (SMILES): O=C1C=C(NCCO)C(=O)c2cnccc21
InChIKey: JPUNXFPVVKDHNP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 218.21, ALogP -0.07, HBA 5, HBD 2, PSA 79.29, QED 0.74
Compound (SMILES): CNC1=C(Br)C(=O)c2ccncc2C1=O
InChIKey: YZQJGPPACTZUKY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 267.08, ALogP 1.29, HBA 4, HBD 1, PSA 59.06, QED 0.83
Compound (SMILES): CC(C)CC(=O)O[C@H]1/C=C/C=C/C(=O)O[C@H]2[C@@H](C)C[C@@H]3[C@]2(O)[C@H](O)[C@@]2(CO)O[C@H]2[C@H]2[C@H]4OC5(c6ccccc6)O[C@@H]([C@@H](C)[C@@]23O5)[C@@]4(O)[C@](C)(O)C[C@H]2CC[C@H]1[C@H]2C
InChIKey: ZAVYYYQORHVVFN-BDGVIKSFSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of adrenergic receptor 1a expressed in HEK293 cells assessed as inhibition of calcium influx after 10 mins by Fluo-4-AM based fluorimetry
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 794.93, ALogP 3.04, HBA 13, HBD 5, PSA 193.97, QED 0.22
Compound (SMILES): C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(C)[C@@H]2CC[C@@H]1[C@H]3O
InChIKey: VSDVMWBRICFVRW-BIGDWJEQSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 334.46, ALogP 2.07, HBA 4, HBD 3, PSA 77.76, QED 0.59
Compound (SMILES): Oc1cc(O)cc(Oc2c(O)cc(O)c3c2Oc2c(O)cc(O)cc2O3)c1
InChIKey: PCZZRBGISTUIOA-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 after 60 mins by FRET assay
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 372.29, ALogP 3.61, HBA 9, HBD 6, PSA 149.07, QED 0.31
Compound (SMILES): Oc1cc(O)cc(Oc2c(O)cc(O)c3c2Oc2c(O)cc(Oc4c(O)cc(Oc5c(O)cc(O)c6c5Oc5c(O)cc(O)cc5O6)cc4O)cc2O3)c1
InChIKey: DRZQFGYIIYNNEC-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 after 60 mins by FRET assay
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 742.55, ALogP 7.62, HBA 18, HBD 11, PSA 287.14, QED 0.08
Compound (SMILES): CC1(C)C=C2[C@H]3CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC1
InChIKey: UMYJVVZWBKIXQQ-QALSDZMNSA-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 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 454.7, ALogP 7.44, HBA 2, HBD 1, PSA 54.37, QED 0.42
Compound (SMILES): COc1cc(O)c2c(=O)c3c(O)c(-c4c(O)c([C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(O)c5c(=O)cc(-c6ccc(O)c(O)c6)oc45)cc(O)c3oc2c1
InChIKey: JAANJQNFIJSRTK-KYRPIRIWSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 using TTP substrate by mixed type competitive inhibition assay
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 720.59, ALogP 1.85, HBA 17, HBD 11, PSA 301.41, QED 0.07
Compound (SMILES): CN1CCc2cc3c(c4c2[C@H]1Cc1ccccc1-4)OCO3
InChIKey: JCTYWRARKVGOBK-CQSZACIVSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]-HEAT from human adrenergic alpha1B receptor expressed in rat-1 cells
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 279.34, ALogP 3.17, HBA 3, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): CCC(C)/C=C(C)/C=C/C=C/C=C/C(=O)c1c(O)c(-c2ccc(O)cc2)c[nH]c1=O
InChIKey: WCQOVQCOVLYQSA-PDOAJKQXSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 preincubated for 15 mins followed by arachidonic acid/2-OG substrate addition after 5 mins by ADHP probe-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.49, ALogP 5.3, HBA 4, HBD 3, PSA 90.39, QED 0.32
Compound (SMILES): C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: DCYOADKBABEMIQ-OWMUPTOHSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 464.38, ALogP 0.19, HBA 12, HBD 8, PSA 210.51, QED 0.24
Compound (SMILES): C=C(C)C1(O)OC(=O)C=C1OC
InChIKey: YCOFRPYSZKIPBQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 170.16, ALogP 0.34, HBA 4, HBD 1, PSA 55.76, QED 0.48
Compound (SMILES): O=c1cc(-c2ccc3c(c2)OCO3)oc2ccccc12
InChIKey: XJKWXDPKDNEEKV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 266.25, ALogP 3.19, HBA 4, HBD 0, PSA 48.67, QED 0.68