lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCC2(C)C(=O)Nc2cccc(C#N)c2)cc1
InChIKey: SRXAJROEMUDVJJ-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  7780 nM (pChEMBL 5.109000205993652)
Descriptors: MW 375.47, ALogP 4.1, HBA 3, HBD 1, PSA 73.2, QED 0.88
Compound (SMILES): COc1ccc(-c2cc3nc(-c4ccccc4)cc(N4CCN(C(=O)c5ccccc5)CC4)n3n2)cc1
InChIKey: ATOGEGSDNGEMHT-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCG2 screen, ABCB1 counter-screen. Follow-up assay on set 2. (Class of assay: confirmatory) 
Measurement: EC50  720 nM (pChEMBL 6.14300012588501)
Descriptors: MW 489.58, ALogP 5.03, HBA 6, HBD 0, PSA 62.97, QED 0.35
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C[C@@]3(O)Cn4c(=O)ccc(=O)n4C[C@@]3(OC(=O)NCC3CCCCC3)C2)cc1
InChIKey: APZZDWIEYAHJDH-RPBOFIJWSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  6220 nM (pChEMBL 5.205999851226807)
Descriptors: MW 532.62, ALogP 0.81, HBA 9, HBD 2, PSA 139.94, QED 0.58
Compound (SMILES): CN(C)CCNC(=O)c1cccc(-c2cnc3c(NC=O)cc(-c4ccc(S(C)(=O)=O)cc4)cn23)c1
InChIKey: FNNJANPOESPBOH-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 5290 nM (pChEMBL 5.28000020980835)
Descriptors: MW 505.6, ALogP 2.93, HBA 7, HBD 2, PSA 112.88, QED 0.34
Compound (SMILES): O=C(CCCN1C(=O)C(=Cc2ccc3c(c2)OCO3)SC1=S)Nc1ccc(C(=O)O)c(O)c1
InChIKey: GGMMNBODULCFQO-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 486.53, ALogP 3.44, HBA 8, HBD 3, PSA 125.4, QED 0.4
Compound (SMILES): CC(C)CC1(C)NC(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)C1=O
InChIKey: FNXGRGZZSJRXTC-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  35864 nM (pChEMBL 4.445000171661377)
Descriptors: MW 361.4, ALogP 1.75, HBA 5, HBD 2, PSA 96.97, QED 0.78
Compound (SMILES): CSC[C@H]1CN(Cc2cccnc2)C(=O)[C@@H]1CC(=O)Nc1ccc(Br)cc1
InChIKey: HOZYKFMCOJPEPZ-CRAIPNDOSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  3017 nM (pChEMBL 5.519999980926514)
Descriptors: MW 448.39, ALogP 3.81, HBA 4, HBD 1, PSA 62.3, QED 0.7
Compound (SMILES): O=C(C1CCCO1)N1CCN(c2c3c(nc4cc(-c5cccc(F)c5)nn24)CCCC3)CC1
InChIKey: LVXUTBWASQELDR-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCG2 screen, ABCB1 counter-screen. Follow-up assay..   (Class of assay: confirmatory) 
Measurement: EC50 = 0.04419 nM (pChEMBL 10.350000381469727)
Descriptors: MW 449.53, ALogP 3.24, HBA 6, HBD 0, PSA 62.97, QED 0.61
Compound (SMILES): CC(C)(C)NC(=O)C(c1ccc(C#N)cc1)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: WVDGEVCIHZGGCG-UHFFFAOYSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  1406 nM (pChEMBL 5.8520002365112305)
Descriptors: MW 426.48, ALogP 4.03, HBA 6, HBD 1, PSA 100.92, QED 0.53
Compound (SMILES): c1ccc(-c2cccc(CNc3nc(-c4ccccn4)nnc3-c3ccccc3)c2)cc1
InChIKey: MWRDNBONCUGSBY-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Activation of GFP-tagged HIF1alpha expressed in human U2OS cells assessed as HIF1alpha nuclear translocation by high content imaging assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 415.5, ALogP 5.88, HBA 5, HBD 1, PSA 63.59, QED 0.38
Compound (SMILES): Cn1cc(/C=N/n2cnc3scc(-c4ccc(Cl)cc4)c3c2=O)c2ccccc21
InChIKey: FGPRJQDJDHNLQF-KIBLKLHPSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 418.91, ALogP 5.15, HBA 6, HBD 0, PSA 52.18, QED 0.38
Compound (SMILES): Cc1cc(N2CCN(C(C(=O)NC3CCCC3)c3ccco3)CC2)c2ccccc2n1
InChIKey: IRVTXJAFEVXVAM-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  27300 nM (pChEMBL 4.564000129699707)
Descriptors: MW 418.54, ALogP 4.06, HBA 5, HBD 1, PSA 61.61, QED 0.68
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: BENFXAYNYRLAIU-QSVFAHTRSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1227.4
Compound (SMILES): CCOC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C.O=C(O)/C=C/C(=O)O
InChIKey: PXWYYSUGMAOKKG-WLHGVMLRSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  15707 nM (pChEMBL 4.803999900817871)
Descriptors: MW 317.38, ALogP 2.26, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): COc1ccc(NC(=O)C(c2cccc3ccccc23)n2c(=O)c(-c3ccco3)nc3ccccc32)cc1
InChIKey: QRMDPVVHHIPDAN-UHFFFAOYSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  14162 nM (pChEMBL 4.848999977111816)
Descriptors: MW 501.54, ALogP 6.05, HBA 6, HBD 1, PSA 86.36, QED 0.3
Compound (SMILES): Clc1cccc(N2N=C(c3ccccc3)CC2c2ccccc2)c1
InChIKey: SAEMXQXWFKVTMX-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, compounds from Powder Set 01. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 332.83, ALogP 5.7, HBA 2, HBD 0, PSA 15.6, QED 0.6
Compound (SMILES): Fc1ccc(F)c(CN2CCN(c3ncccn3)CC2)c1
InChIKey: ZUXYDLKOVYXPNF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Mus musculus
UniProt: P35363
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A). (Class of assay: confirmatory) 
Measurement: EC50  323.31 nM (pChEMBL 6.489999771118164)
Descriptors: MW 290.32, ALogP 2.08, HBA 4, HBD 0, PSA 32.26, QED 0.87
Compound (SMILES): COc1cccc(-c2nc(CN3CCN(C(=O)c4ccco4)CC3)c(C)o2)c1OC
InChIKey: DJAJWTIOJQGCHA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Mus musculus
UniProt: P35363
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A). (Class of assay: confirmatory) 
Measurement: EC50  20002 nM (pChEMBL 4.698999881744385)
Descriptors: MW 411.46, ALogP 3.22, HBA 7, HBD 0, PSA 81.18, QED 0.62
Compound (SMILES): CC1(C(=O)Nc2ccc(Cl)c(Cl)c2)CCN1C(=O)CC1CCCC1
InChIKey: YMWIABFHDWHQJP-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  4390 nM (pChEMBL 5.357999801635742)
Descriptors: MW 369.29, ALogP 4.5, HBA 2, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): CCOC(=O)/C=C/c1cc(F)ccc1O
InChIKey: WPJUITWUKANQHJ-ZZXKWVIFSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  11200 nM (pChEMBL 4.951000213623047)
Descriptors: MW 210.2, ALogP 2.11, HBA 3, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): O=C(Cc1ccccc1)N1CCN(c2cc(-c3ccccc3)nc3cc(-c4cccc(Cl)c4)nn23)CC1
InChIKey: PAAZVCXDMQPMQC-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCG2 screen, ABCB1 counter-screen. Follow-up assay on set 2. (Class of assay: confirmatory) 
Measurement: EC50  7420 nM (pChEMBL 5.130000114440918)
Descriptors: MW 508.03, ALogP 5.61, HBA 5, HBD 0, PSA 53.74, QED 0.31
Compound (SMILES): COc1ccc(CNC(=O)c2cccc3c(-c4ccc(F)c(F)c4)coc23)cc1OC
InChIKey: NQCGVHYXVKOEFX-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) 
Measurement: IC50  4627 nM (pChEMBL 5.335000038146973)
Descriptors: MW 423.42, ALogP 5.33, HBA 4, HBD 1, PSA 60.7, QED 0.46
Compound (SMILES): Cc1csc(N2N=C(c3ccccc3C)CC2c2ccccc2)n1
InChIKey: LMZFBENOFPJVCZ-UHFFFAOYSA-N
Target: Botulinum neurotoxin type F (SINGLE PROTEIN), Clostridium botulinum
UniProt: P30996
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, compounds from Powder Set 01. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 333.46, ALogP 5.12, HBA 4, HBD 0, PSA 28.49, QED 0.67
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccnc2ccccc12)N1CCc2ccccc2C1
InChIKey: BHEBFNOMPOLHMJ-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 in a Caspase-3 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50  9260 nM (pChEMBL 5.0329999923706055)
Descriptors: MW 399.54, ALogP 4.78, HBA 3, HBD 1, PSA 45.23, QED 0.69
Compound (SMILES): COc1ccc(C(C(=O)NC2CCCCC2)n2c(=O)c(-c3ccco3)nc3ccccc32)cc1
InChIKey: SLQLDXBHWMZOMU-UHFFFAOYSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  1270 nM (pChEMBL 5.895999908447266)
Descriptors: MW 457.53, ALogP 4.7, HBA 6, HBD 1, PSA 86.36, QED 0.45
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3cccc(C(F)(F)F)n3)CC2)c1
InChIKey: BUAWSIVASMCHFU-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 395.45, ALogP 3.63, HBA 4, HBD 1, PSA 44.29, QED 0.78
Compound (SMILES): O=C(NCc1ccccc1)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1
InChIKey: XMPLPCDAOAXXRG-QGOAFFKASA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  4060 nM (pChEMBL 5.390999794006348)
Descriptors: MW 391.38, ALogP 3.28, HBA 5, HBD 2, PSA 114.48, QED 0.36
Compound (SMILES): CC(C)(C)NC(=O)C(c1ccc(C(F)(F)F)cc1)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: IFTJIWHKNVZBED-UHFFFAOYSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  2691 nM (pChEMBL 5.570000171661377)
Descriptors: MW 469.46, ALogP 5.18, HBA 5, HBD 1, PSA 77.13, QED 0.45
Compound (SMILES): Cc1cc(N2CCN(C(=O)Oc3ccc([N+](=O)[O-])cc3)CC2)c2ccccc2n1
InChIKey: MJCKCSRESUVXIX-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Mus musculus
UniProt: Q60963
Assay: PubChem BioAssay. Late stage assay provider results from the probe development effort to identify inhibitors of pPAFAH: fluorescence-based dose-response biochemical gel-based competitive Activity-Based Protein Profiling (ABPP) assay for SAR compounds. (Class of assay: confirmatory) 
Measurement: IC50  179 nM (pChEMBL 6.747000217437744)
Descriptors: MW 392.42, ALogP 3.77, HBA 6, HBD 0, PSA 88.81, QED 0.5
Compound (SMILES): CC(O)(c1ccc(F)c(F)c1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1
InChIKey: UIISLLUPGABHKX-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  1913 nM (pChEMBL 5.7179999351501465)
Descriptors: MW 395.45, ALogP 3.75, HBA 5, HBD 1, PSA 67.26, QED 0.73
Compound (SMILES): Cc1ccccc1CNc1nc(-c2ccccn2)nnc1-c1ccccc1
InChIKey: IQPNHTBTBKIPFH-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Activation of human HIF1alpha expressed in human U2OS cells assessed as increase in VEGF expression by RT-PCR analysis
Measurement: EC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 353.43, ALogP 4.52, HBA 5, HBD 1, PSA 63.59, QED 0.57
Compound (SMILES): CC(=O)Nc1ccc(CNc2nc(NCc3cccs3)nc3ccsc23)cc1
InChIKey: SDJQZZFUMVBXEW-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 409.54, ALogP 4.94, HBA 7, HBD 3, PSA 78.94, QED 0.4
Compound (SMILES): c1ccc(-c2nnc(-c3ccccn3)nc2NCCc2ccccn2)cc1
InChIKey: VLQJUAAEOYNRNR-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Activation of human HIF1alpha expressed in human U2OS cells assessed as increase in VEGF expression by RT-PCR analysis
Measurement: EC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 354.42, ALogP 3.65, HBA 6, HBD 1, PSA 76.48, QED 0.57
Compound (SMILES): COCCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2C1c1cccs1
InChIKey: SFBGHANYRHUWLH-PTNGSMBKSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 446.58, ALogP 2.55, HBA 9, HBD 0, PSA 69.89, QED 0.43
Compound (SMILES): O=C1NC[C@@H](Cc2ccc(O)cc2)N(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O
InChIKey: RKZUNRJXUWKLTP-MRXNPFEDSA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19174
Assay: PubChem BioAssay. Counterscreen for inhibitors of phospholipase C isozymes (PLC-B3): Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of phospholipase C isozymes (PLC-gamma1).   (Class of assay: confirmatory) 
Measurement: IC50 = 82166 nM (pChEMBL 4.079999923706055)
Descriptors: MW 460.37, ALogP 3.54, HBA 3, HBD 2, PSA 69.64, QED 0.53
Compound (SMILES): CCOC(=O)c1sc2nc(OCCN3CCOCC3)cc(C)c2c1N
InChIKey: YZPSAKDJGIQTFQ-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  61100 nM (pChEMBL 4.214000225067139)
Descriptors: MW 365.46, ALogP 2.07, HBA 8, HBD 1, PSA 86.91, QED 0.78
Compound (SMILES): CCOC(=O)[C@]12Cc3cc(Cl)ccc3[C@H]1N(C1CCCCC1)C(=O)c1cc(OC)ccc12
InChIKey: CMTFVEIRUKOGGJ-BVAGGSTKSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  3040 nM (pChEMBL 5.517000198364258)
Descriptors: MW 453.97, ALogP 5.24, HBA 4, HBD 0, PSA 55.84, QED 0.59
Compound (SMILES): CCn1c(C(C#N)/C(=N\S(=O)(=O)c2cccs2)c2ccccc2)nc2ccccc21
InChIKey: VFXIYVXNFLBCQE-DAFNUICNSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 434.55, ALogP 4.6, HBA 6, HBD 0, PSA 88.11, QED 0.41
Compound (SMILES): CC(C)CC1(C)NC(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)C1=O
InChIKey: FNXGRGZZSJRXTC-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  7117 nM (pChEMBL 5.1479997634887695)
Descriptors: MW 361.4, ALogP 1.75, HBA 5, HBD 2, PSA 96.97, QED 0.78
Compound (SMILES): c1ccc(-c2cccc(CNc3nc(-c4ccccn4)nnc3-c3ccccc3)c2)cc1
InChIKey: MWRDNBONCUGSBY-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Activation of human HIF1alpha expressed in human U2OS cells assessed as increase in VEGF expression by RT-PCR analysis
Measurement: EC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 415.5, ALogP 5.88, HBA 5, HBD 1, PSA 63.59, QED 0.38
Compound (SMILES): Cn1cc(/C=N/n2cnc3scc(-c4ccc(Cl)cc4)c3c2=O)c2ccccc21
InChIKey: FGPRJQDJDHNLQF-KIBLKLHPSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 418.91, ALogP 5.15, HBA 6, HBD 0, PSA 52.18, QED 0.38
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: BENFXAYNYRLAIU-QSVFAHTRSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1227.4
Compound (SMILES): Clc1cccc(N2N=C(c3ccccc3)CC2c2ccccc2)c1
InChIKey: SAEMXQXWFKVTMX-UHFFFAOYSA-N
Target: Botulinum neurotoxin type F (SINGLE PROTEIN), Clostridium botulinum
UniProt: P30996
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, compounds from Powder Set 01. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 332.83, ALogP 5.7, HBA 2, HBD 0, PSA 15.6, QED 0.6
Compound (SMILES): Cc1csc(N2N=C(c3ccccc3C)CC2c2ccccc2)n1
InChIKey: LMZFBENOFPJVCZ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Lethal Factor protease, compounds from Powder Set 01. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 333.46, ALogP 5.12, HBA 4, HBD 0, PSA 28.49, QED 0.67
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccnc2ccccc12)N1CCc2ccccc2C1
InChIKey: BHEBFNOMPOLHMJ-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  2310 nM (pChEMBL 5.636000156402588)
Descriptors: MW 399.54, ALogP 4.78, HBA 3, HBD 1, PSA 45.23, QED 0.69
Compound (SMILES): COCCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2C1c1cccs1
InChIKey: SFBGHANYRHUWLH-PTNGSMBKSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 446.58, ALogP 2.55, HBA 9, HBD 0, PSA 69.89, QED 0.43
Compound (SMILES): CCOC(=O)c1sc2nc(OCCN3CCOCC3)cc(C)c2c1N
InChIKey: YZPSAKDJGIQTFQ-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PubChem BioAssay. Caspase 7 Counterscreen for Selectivity Fluorescent Measured in Cell-Based System Using Plate Reader - 7052-04_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 45200 nM (pChEMBL 4.340000152587891)
Descriptors: MW 365.46, ALogP 2.07, HBA 8, HBD 1, PSA 86.91, QED 0.78
Compound (SMILES): CCn1c(C(C#N)/C(=N\S(=O)(=O)c2cccs2)c2ccccc2)nc2ccccc21
InChIKey: VFXIYVXNFLBCQE-DAFNUICNSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 434.55, ALogP 4.6, HBA 6, HBD 0, PSA 88.11, QED 0.41
Compound (SMILES): Cn1cc(/C=N/n2cnc3scc(-c4ccc(Cl)cc4)c3c2=O)c2ccccc21
InChIKey: FGPRJQDJDHNLQF-KIBLKLHPSA-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 418.91, ALogP 5.15, HBA 6, HBD 0, PSA 52.18, QED 0.38
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: BENFXAYNYRLAIU-QSVFAHTRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1227.4
Compound (SMILES): COCCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2C1c1cccs1
InChIKey: SFBGHANYRHUWLH-PTNGSMBKSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 446.58, ALogP 2.55, HBA 9, HBD 0, PSA 69.89, QED 0.43
Compound (SMILES): Cn1cc(/C=N/n2cnc3scc(-c4ccc(Cl)cc4)c3c2=O)c2ccccc21
InChIKey: FGPRJQDJDHNLQF-KIBLKLHPSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 418.91, ALogP 5.15, HBA 6, HBD 0, PSA 52.18, QED 0.38
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: BENFXAYNYRLAIU-QSVFAHTRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1227.4
Compound (SMILES): COCCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2C1c1cccs1
InChIKey: SFBGHANYRHUWLH-PTNGSMBKSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 446.58, ALogP 2.55, HBA 9, HBD 0, PSA 69.89, QED 0.43
Compound (SMILES): Cn1cc(/C=N/n2cnc3scc(-c4ccc(Cl)cc4)c3c2=O)c2ccccc21
InChIKey: FGPRJQDJDHNLQF-KIBLKLHPSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 418.91, ALogP 5.15, HBA 6, HBD 0, PSA 52.18, QED 0.38
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: BENFXAYNYRLAIU-QSVFAHTRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1227.4
Compound (SMILES): COCCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2C1c1cccs1
InChIKey: SFBGHANYRHUWLH-PTNGSMBKSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 446.58, ALogP 2.55, HBA 9, HBD 0, PSA 69.89, QED 0.43
Compound (SMILES): Cn1cc(/C=N/n2cnc3scc(-c4ccc(Cl)cc4)c3c2=O)c2ccccc21
InChIKey: FGPRJQDJDHNLQF-KIBLKLHPSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 418.91, ALogP 5.15, HBA 6, HBD 0, PSA 52.18, QED 0.38
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: BENFXAYNYRLAIU-QSVFAHTRSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1227.4
Compound (SMILES): COCCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2C1c1cccs1
InChIKey: SFBGHANYRHUWLH-PTNGSMBKSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 446.58, ALogP 2.55, HBA 9, HBD 0, PSA 69.89, QED 0.43
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: BENFXAYNYRLAIU-QSVFAHTRSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1227.4
Compound (SMILES): COCCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2C1c1cccs1
InChIKey: SFBGHANYRHUWLH-PTNGSMBKSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 446.58, ALogP 2.55, HBA 9, HBD 0, PSA 69.89, QED 0.43
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: BENFXAYNYRLAIU-QSVFAHTRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1227.4
Compound (SMILES): COCCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2C1c1cccs1
InChIKey: SFBGHANYRHUWLH-PTNGSMBKSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 446.58, ALogP 2.55, HBA 9, HBD 0, PSA 69.89, QED 0.43
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: BENFXAYNYRLAIU-QSVFAHTRSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1227.4
Compound (SMILES): COCCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2C1c1cccs1
InChIKey: SFBGHANYRHUWLH-PTNGSMBKSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 446.58, ALogP 2.55, HBA 9, HBD 0, PSA 69.89, QED 0.43
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: BENFXAYNYRLAIU-QSVFAHTRSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1227.4
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: BENFXAYNYRLAIU-QSVFAHTRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1227.4
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: BENFXAYNYRLAIU-QSVFAHTRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1227.4
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: BENFXAYNYRLAIU-QSVFAHTRSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1227.4
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: BENFXAYNYRLAIU-QSVFAHTRSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1227.4
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: BENFXAYNYRLAIU-QSVFAHTRSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human ADRA1A in an in vitro assay with cellular components (NIBR assay) measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1227.4
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: BENFXAYNYRLAIU-QSVFAHTRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1227.4
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: BENFXAYNYRLAIU-QSVFAHTRSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1227.4
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: BENFXAYNYRLAIU-QSVFAHTRSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1227.4
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: BENFXAYNYRLAIU-QSVFAHTRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1227.4
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: BENFXAYNYRLAIU-QSVFAHTRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human OPRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1227.4
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: BENFXAYNYRLAIU-QSVFAHTRSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1227.4
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: BENFXAYNYRLAIU-QSVFAHTRSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1227.4
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: BENFXAYNYRLAIU-QSVFAHTRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1227.4
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: BENFXAYNYRLAIU-QSVFAHTRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1227.4
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: BENFXAYNYRLAIU-QSVFAHTRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1227.4
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: BENFXAYNYRLAIU-QSVFAHTRSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity towards human TBXA2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 23000.1 nM (pChEMBL 4.639999866485596)
Descriptors: MW 1227.4
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: BENFXAYNYRLAIU-QSVFAHTRSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1227.4
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: BENFXAYNYRLAIU-QSVFAHTRSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 1227.4
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: BENFXAYNYRLAIU-QSVFAHTRSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity towards human AVPR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1227.4