lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1ccccc1C(=O)OCc1ccc(C(=O)c2ccccc2)cc1
InChIKey: ZKKXBFOESAOZGS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 373.41, ALogP 4.23, HBA 4, HBD 1, PSA 72.47, QED 0.52
Compound (SMILES): COC(=O)CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCCC1
InChIKey: RASDSONMEOLGGU-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 362.43, ALogP 3.37, HBA 6, HBD 0, PSA 70.63, QED 0.67
Compound (SMILES): Cc1ccc(C2=NC(=O)/C(=C/c3cc(O)c(O)c(Br)c3)S2)cc1
InChIKey: MUQKQSJCEVWZCU-ZSOIEALJSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 390.26, ALogP 4.23, HBA 4, HBD 2, PSA 69.89, QED 0.59
Compound (SMILES): COc1cc2[nH]c(=O)n(CCC(=O)NC3CCN(Cc4ccccc4)CC3)c(=O)c2cc1OC
InChIKey: ZPPRJKJMMZZSHR-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 466.54, ALogP 1.88, HBA 7, HBD 2, PSA 105.66, QED 0.53
Compound (SMILES): CC(C)(C)c1ccc(C(=O)c2c[nH]c(C(=O)NCc3cccs3)c2)cc1
InChIKey: ABCFHBLEYYCQHT-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 366.49, ALogP 4.53, HBA 3, HBD 2, PSA 61.96, QED 0.65
Compound (SMILES): COc1cc(-c2nc(S(=O)(=O)c3ccc(C)cc3)c(N3CCOCC3)o2)cc(OC)c1OC
InChIKey: KRRFGDDIQZKQCS-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 474.54, ALogP 3.35, HBA 9, HBD 0, PSA 100.33, QED 0.51
Compound (SMILES): N#Cc1c(NC(=O)c2ccncc2)sc2c1CCC2
InChIKey: JTIXKECNYKAYAQ-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 269.33, ALogP 2.76, HBA 4, HBD 1, PSA 65.78, QED 0.91
Compound (SMILES): Cn1c(=O)c2c(nc(SCc3cccnc3)n2Cc2ccc(F)cc2)n(C)c1=O
InChIKey: GPISGNSHSLFUFB-UHFFFAOYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 411.46, ALogP 2.31, HBA 8, HBD 0, PSA 74.71, QED 0.47
Compound (SMILES): C=CCc1cccc(CNc2ccc(Br)cc2)c1O
InChIKey: VTCAYYAODRNKKJ-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 318.21, ALogP 4.5, HBA 2, HBD 2, PSA 32.26, QED 0.8
Compound (SMILES): CCOc1ccc(-c2nnc3n2N=C(c2ccc(OC)cc2)CS3)cc1
InChIKey: YWFLPRABYJFZOB-UHFFFAOYSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 366.45, ALogP 3.71, HBA 7, HBD 0, PSA 61.53, QED 0.69
Compound (SMILES): CC(C)(C)c1csc(NNC(=O)c2ccc(Cl)cc2)n1
InChIKey: WCPFZGBUCMKJHI-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 309.82, ALogP 3.85, HBA 4, HBD 2, PSA 54.02, QED 0.85
Compound (SMILES): C=CCn1c(S)nnc1C12CC3CC(CC(C3)C1)C2
InChIKey: OHBBEMCCNREWPO-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 275.42, ALogP 3.22, HBA 4, HBD 1, PSA 30.71, QED 0.68
Compound (SMILES): Cc1ccccc1C1N(c2nccs2)C(=O)C2CCCN21
InChIKey: QLCVVLDQCWMGQX-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 299.4, ALogP 2.96, HBA 4, HBD 0, PSA 36.44, QED 0.86
Compound (SMILES): COc1ccc(NC(=O)C2CCCN2C(=O)Oc2ccccc2)cc1
InChIKey: GHMDPLJULMIJGV-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: SAR analysis for the identification of translation initiation inhibitors (PABP). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2014, AID2030]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.38, ALogP 3.3, HBA 4, HBD 1, PSA 67.87, QED 0.93
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)Nc2ccccc2-c2ccccc2)n1C
InChIKey: FHMBETIPQZSLBF-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 404.5, ALogP 4.78, HBA 6, HBD 1, PSA 72.95, QED 0.47
Compound (SMILES): Cc1ccc(Cl)cc1N=C1N=C(S)N(C(C)C)C12CCCCC2
InChIKey: CDHQNSBDJPCPLW-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 349.93, ALogP 5.39, HBA 2, HBD 1, PSA 27.96, QED 0.71
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccc4c(c3)OCO4)c3ccccc23)cc1S(=O)(=O)NC(C)C
InChIKey: AHKCFZQTXFJCDL-UHFFFAOYSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 476.56, ALogP 4.76, HBA 7, HBD 2, PSA 102.44, QED 0.41
Compound (SMILES): CCC(Sc1ncnc2sc(C)c(C)c12)C(=O)OC
InChIKey: OOUKYFUUFDBBHO-UHFFFAOYSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 296.42, ALogP 3.35, HBA 6, HBD 0, PSA 52.08, QED 0.49
Compound (SMILES): Cc1cc(=O)oc2cc(OC(=O)CCN3C(=O)c4ccccc4C3=O)ccc12
InChIKey: CNXFUCHWWVCFBK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 377.35, ALogP 2.69, HBA 6, HBD 0, PSA 93.89, QED 0.3
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2)CCS3)CC1
InChIKey: BWDIIPBAILAAOX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 457.57, ALogP 4.29, HBA 5, HBD 1, PSA 61.88, QED 0.73
Compound (SMILES): COC(=O)c1ccc2c(=O)n3c(nc2c1)SCC(c1ccccc1)=N3
InChIKey: SRJUCPRDDMEBDZ-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 351.39, ALogP 2.54, HBA 7, HBD 0, PSA 73.55, QED 0.52
Compound (SMILES): O=C(CCC1COc2ccccc2O1)Nc1ccc(Cl)cn1
InChIKey: ROUTYMHGGMPABL-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  2940 nM (pChEMBL 5.5320000648498535)
Descriptors: MW 318.76, ALogP 3.29, HBA 4, HBD 1, PSA 60.45, QED 0.94
Compound (SMILES): Nc1ccccc1Nc1cc(-c2ccccc2)nn1-c1cccc(Cl)c1
InChIKey: BKWUKPOOWCNEMJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 360.85, ALogP 5.52, HBA 4, HBD 2, PSA 55.87, QED 0.47
Compound (SMILES): Fc1ccc(OCCOCCOc2cccc3[nH]ccc23)cc1
InChIKey: TXBUTRJMJOQAAS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 315.34, ALogP 3.78, HBA 3, HBD 1, PSA 43.48, QED 0.64
Compound (SMILES): Cc1ccc(-c2nnc3ccc(SCC(=O)Nc4cc(C)on4)nn23)cc1
InChIKey: VREHNNDXWACBJM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 380.43, ALogP 3.13, HBA 8, HBD 1, PSA 98.21, QED 0.53
Compound (SMILES): Cl.O=C(OC1C2CCC1C1CN(CCc3ccccc3)CC12)c1ccccc1
InChIKey: LYPABTROVHADGZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRM1 homodimerization. (Class of assay: confirmatory) 
Measurement: EC50 > 92460 nM (pChEMBL 4.033999919891357)
Descriptors: MW 361.49, ALogP 4.04, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): COCCN1Cc2cccc(C(=O)Nc3cc(C)cc(C)c3)c2C1=O
InChIKey: YMSSAUSEHVXTRN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 338.41, ALogP 3.16, HBA 3, HBD 1, PSA 58.64, QED 0.91
Compound (SMILES): CCOC(=O)c1cnc(SCc2ccc(C)cc2)nc1N
InChIKey: HDWCWBJSJMBPDY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 303.39, ALogP 2.84, HBA 6, HBD 1, PSA 78.1, QED 0.52
Compound (SMILES): O=C(c1ccc(C(=O)N2CCCc3ccccc32)s1)N1CCCc2ccccc21
InChIKey: HMLLXAPFHIVKFF-UHFFFAOYSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 402.52, ALogP 4.93, HBA 3, HBD 0, PSA 40.62, QED 0.61
Compound (SMILES): O=C(Nc1cccn(Cc2ccc(F)cc2)c1=O)NC1CCCCC1
InChIKey: BENWIZDCCMMRHJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 343.4, ALogP 3.49, HBA 3, HBD 2, PSA 63.13, QED 0.89
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)c1
InChIKey: SKSDBNFSBXOZKS-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 423.43, ALogP 5.24, HBA 5, HBD 2, PSA 97.36, QED 0.4
Compound (SMILES): CCc1cccc(C)c1N=C(S)NCc1ccccc1
InChIKey: AEUFQGFXEGFIHQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 284.43, ALogP 4.26, HBA 1, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): CCN1CCN(CCNC(=O)c2ccc(/C=C3\Sc4ccccc4N(Cc4ccccc4F)C3=O)cc2)CC1
InChIKey: LKWNQQVTFQKJHY-ANYBSYGZSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 544.7, ALogP 4.87, HBA 5, HBD 1, PSA 55.89, QED 0.41
Compound (SMILES): O=C(NCC(=O)N(Cc1cccs1)C(C(=O)NC1CCCCC1)c1ccncc1)c1ccco1
InChIKey: RSSDXTODDVPBRN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 480.59, ALogP 3.68, HBA 6, HBD 2, PSA 104.54, QED 0.49
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1
InChIKey: WRWPPHMCHXLSNS-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 278.26, ALogP 3.62, HBA 2, HBD 2, PSA 50.36, QED 0.9
Compound (SMILES): COc1ccc2c(c1)cc(C)c1nnc(SCC(=O)N(C)c3nc(-c4ccccc4)cs3)n12
InChIKey: DLPNYXAJRXKNEW-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR analysis of selective Agonists of GPR55 using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 475.6, ALogP 5.08, HBA 8, HBD 0, PSA 72.62, QED 0.32
Compound (SMILES): COC(=O)c1[nH]nc2c1C(=O)N(C1CCCCC1)C2=O
InChIKey: XSTGQIVWCCCBEC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 277.28, ALogP 1.12, HBA 5, HBD 1, PSA 92.36, QED 0.65
Compound (SMILES): Cn1nc(-c2ccccc2)c(CSc2ccccc2Cl)c1Cl
InChIKey: NEFIWPQKLRFWCZ-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 22755 nM (pChEMBL 4.639999866485596)
Descriptors: MW 349.29, ALogP 5.69, HBA 3, HBD 0, PSA 17.82, QED 0.56
Compound (SMILES): O=C(O)C1CCC(NSc2ccccc2[N+](=O)[O-])CC1
InChIKey: OVWRPFFTNXDLSN-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 296.35, ALogP 2.83, HBA 5, HBD 2, PSA 92.47, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)n2ccc(OC(=O)c3cccs3)n2)cc1
InChIKey: RFFHSBOCCUWNEY-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 94760 nM (pChEMBL 4.019999980926514)
Descriptors: MW 348.41, ALogP 2.71, HBA 7, HBD 0, PSA 78.26, QED 0.68
Compound (SMILES): COc1cc(C2C3=C(O)CC(C)(C)CC3=NC(C)=C2C(=O)N2CCCCC2)ccc1O
InChIKey: UHMCEGHJRSXJRY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 9923.7 nM (pChEMBL 5)
Descriptors: MW 424.54, ALogP 4.86, HBA 5, HBD 2, PSA 82.36, QED 0.73
Compound (SMILES): O=C1C2C3c4ccccc4C(c4ccccc43)C2c2nc3ccccc3n21
InChIKey: YKWULJVVXOGHSJ-UHFFFAOYSA-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 348.41, ALogP 4.68, HBA 3, HBD 0, PSA 34.89, QED 0.46
Compound (SMILES): COC(=O)C1=C(C)N(c2cccc(OC)c2)C(=O)/C1=C\c1ccco1
InChIKey: KNKOFJLWECLZIL-WJDWOHSUSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 339.35, ALogP 3.17, HBA 5, HBD 0, PSA 68.98, QED 0.63
Compound (SMILES): CC(C)N(C(=O)CSc1nc2ccccc2n1Cc1ccc(F)cc1)C(C)C
InChIKey: QOXKZYRPNHIFLO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 399.54, ALogP 4.96, HBA 4, HBD 0, PSA 38.13, QED 0.53
Compound (SMILES): CCN(CC(=O)NCc1ccccn1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WBAZWQQSKFCIIZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 367.86, ALogP 2.06, HBA 4, HBD 1, PSA 79.37, QED 0.81
Compound (SMILES): COC(=O)c1cccc(C23CC4(C2)[C@H](CN(Cc2cccnc2)[C@@H]4c2ccccc2)C3c2ccc(C(F)(F)F)cc2)c1
InChIKey: LSIDHJBKTOAZTN-FIXWTPSTSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 568.64, ALogP 7.58, HBA 4, HBD 0, PSA 42.43, QED 0.23
Compound (SMILES): CCN1C(=O)S/C(=C/c2c[nH]c3ccccc23)C1=O
InChIKey: WHLQDPQWTKIGLW-KPKJPENVSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 272.33, ALogP 3.22, HBA 3, HBD 1, PSA 53.17, QED 0.85
Compound (SMILES): CCC(NCCOc1ccc(Cl)cc1)=C1C(=O)N(C)C(=O)N(C)C1=O
InChIKey: UHKSNWDMWNLNDL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 365.82, ALogP 2.02, HBA 5, HBD 1, PSA 78.95, QED 0.47
Compound (SMILES): CC(C)c1ccc(COc2ccc(C(=O)N3CCOCC3)cc2)cc1
InChIKey: SKAAFAHDVIZLLT-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 339.44, ALogP 3.86, HBA 3, HBD 0, PSA 38.77, QED 0.83
Compound (SMILES): CCCN1C(=O)/C(=C/Nc2ccccc2)SC1=S
InChIKey: HNEMFAIARIVJQD-LUAWRHEFSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 278.4, ALogP 3.21, HBA 4, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): COc1ccc(-c2cn(-c3ccc(C)cc3C)c(O)n2)cc1OC
InChIKey: GULBFFCGSYYZKB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 324.38, ALogP 3.88, HBA 5, HBD 1, PSA 56.51, QED 0.79
Compound (SMILES): CCn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: RVOCDQDBLSFRMO-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 479.59, ALogP 3.38, HBA 9, HBD 0, PSA 82.13, QED 0.42
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCN2C(=O)c3ccccc3C12c1ccccc1
InChIKey: CCNNNCNYEOXXMF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M1 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 372.4, ALogP 3.64, HBA 2, HBD 0, PSA 40.62, QED 0.69
Compound (SMILES): CCOc1c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2nn1CCOC
InChIKey: RGBSTAYYVOCRDD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 397.43, ALogP 2.74, HBA 7, HBD 1, PSA 83.84, QED 0.63
Compound (SMILES): COC(=O)c1sccc1N=C(S)Nc1cc(OC)ccc1OC
InChIKey: LZXFFCLTJFDCOD-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 352.44, ALogP 3.58, HBA 6, HBD 2, PSA 69.15, QED 0.37
Compound (SMILES): O=C(Nc1nc(-c2ccc3c(c2)OCO3)cs1)c1ccncc1
InChIKey: APJXELRMNGVNTA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 325.35, ALogP 3.19, HBA 6, HBD 1, PSA 73.34, QED 0.8
Compound (SMILES): O=c1c(-c2ccc(Cl)cc2)cnc2n1CCS2
InChIKey: OZIXZNTWDMHSAN-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 264.74, ALogP 2.67, HBA 4, HBD 0, PSA 34.89, QED 0.74
Compound (SMILES): COc1cc(C(=O)Nc2ccc(Oc3ncnc4sc(-c5ccccc5)cc34)cc2)cc(OC)c1OC
InChIKey: FBUQHVXOWMKOQT-UHFFFAOYSA-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 513.58, ALogP 6.43, HBA 8, HBD 1, PSA 91.8, QED 0.26
Compound (SMILES): CCOc1ccc(NC(=O)NCCN2CCN(c3cccc(C)c3C)CC2)cc1
InChIKey: UUOQNZHDPTXMMD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 396.54, ALogP 3.65, HBA 4, HBD 2, PSA 56.84, QED 0.75
Compound (SMILES): O=C(CCCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1cc([N+](=O)[O-])ccc1O
InChIKey: VASQJKRDMQTYOT-XNTDXEJSSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 25274 nM (pChEMBL 4.599999904632568)
Descriptors: MW 449.54, ALogP 3.98, HBA 8, HBD 2, PSA 112.78, QED 0.22
Compound (SMILES): Cc1ccc2c(CC(=O)Nc3sccc3C(N)=O)coc2c1
InChIKey: HEDGMIFPYLNAQJ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 314.37, ALogP 3.08, HBA 4, HBD 2, PSA 85.33, QED 0.78
Compound (SMILES): Cc1csc(NC(=O)c2cc(-c3ccco3)nc3ccccc23)n1
InChIKey: FJNSTSOBVHFVEK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 335.39, ALogP 4.51, HBA 5, HBD 1, PSA 68.02, QED 0.6
Compound (SMILES): CN(c1cccc(NC(=O)Nc2cccc(Cl)c2)c1)S(C)(=O)=O
InChIKey: UPPOPLUMQLTCIE-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 353.83, ALogP 3.38, HBA 3, HBD 2, PSA 78.51, QED 0.88
Compound (SMILES): O=[N+]([O-])c1ccccc1CNC1CCCc2ccccc21
InChIKey: LSFDTNIDCYJSIL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 282.34, ALogP 3.76, HBA 3, HBD 1, PSA 55.17, QED 0.69
Compound (SMILES): Cc1ccc(-c2nc(C#N)c(NCC3CCCO3)o2)cc1
InChIKey: CGRIGFPTFUQKQB-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 283.33, ALogP 3.11, HBA 5, HBD 1, PSA 71.08, QED 0.93
Compound (SMILES): CC(C)N(C(=O)COc1ccc(Br)cc1Cl)C(C)C
InChIKey: AVAVUVPAURTGCM-UHFFFAOYSA-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 348.67, ALogP 4.13, HBA 2, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CC(C)(C)C(=O)/C(=C/c1cccc([N+](=O)[O-])c1)n1cncn1
InChIKey: VKSOIYNNOFGGES-JYRVWZFOSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 300.32, ALogP 2.8, HBA 6, HBD 0, PSA 90.92, QED 0.49
Compound (SMILES): Cl.NCCN1C(=O)S/C(=C\c2ccc3c(c2)OCO3)C1=O
InChIKey: UYHMUSUWMAJUQO-AVHZNCSWSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 22345 nM (pChEMBL 4.650000095367432)
Descriptors: MW 292.32, ALogP 1.41, HBA 6, HBD 1, PSA 81.86, QED 0.85
Compound (SMILES): COC(=O)c1c(-n2c(C)cc(C=O)c2C)sc2c1CCCC2
InChIKey: OXFIWBCFEMDNNG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 317.41, ALogP 3.63, HBA 5, HBD 0, PSA 48.3, QED 0.64
Compound (SMILES): CCN1CCCC1CNc1[nH]cnc2c3cc(Cl)ccc3nc1-2
InChIKey: TZCZVSAUNQBVFA-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 329.84, ALogP 3.61, HBA 4, HBD 2, PSA 56.84, QED 0.77
Compound (SMILES): N#Cc1nc(-c2ccco2)oc1N1CCN(c2ccccc2)CC1
InChIKey: FUOQFJMFJQPLEV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 320.35, ALogP 3.13, HBA 6, HBD 0, PSA 69.44, QED 0.74
Compound (SMILES): COc1cccc(NC2c3ccccc3C(=O)N2Cc2ccco2)c1
InChIKey: QDTBIPFXCNWLHH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 334.38, ALogP 4.05, HBA 4, HBD 1, PSA 54.71, QED 0.76
Compound (SMILES): Cc1cc(Nc2cccc([N+](=O)[O-])c2)n2c(nc3ccccc32)c1C#N
InChIKey: DAOHMDUBKYAIEE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 343.35, ALogP 4.32, HBA 6, HBD 1, PSA 96.26, QED 0.44
Compound (SMILES): COc1ccc(CCNCC(O)c2ccccc2)cc1.O=C(O)C(=O)O
InChIKey: SVCAEBRQWLJDLU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 271.36, ALogP 2.56, HBA 3, HBD 2, PSA 41.49, QED 0.76
Compound (SMILES): CCOC(=O)c1sc2nc(SCC#N)n(CCCN3CCCC3=O)c(=O)c2c1C
InChIKey: WHUUYVYVWFMIER-UHFFFAOYSA-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 434.54, ALogP 2.57, HBA 9, HBD 0, PSA 105.29, QED 0.36
Compound (SMILES): O=C(c1ccc(=O)oc1)N1CCCc2ccccc21
InChIKey: GELLLLRZUUFUAO-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 255.27, ALogP 2.23, HBA 3, HBD 0, PSA 50.52, QED 0.78
Compound (SMILES): CC(C)(C)c1cc[n+](-c2[n-]c(=O)sc2C=NN=C(S)Nc2ccccc2)cc1
InChIKey: GMCIEBSVBVGKGF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 411.56, ALogP 3.37, HBA 4, HBD 2, PSA 71.8, QED 0.23
Compound (SMILES): COc1ccc(-c2cc(N3C(=O)Nc4ccccc4N3O)[nH]n2)cc1OC
InChIKey: DCWKZAZRGBMPLM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 367.37, ALogP 3.26, HBA 6, HBD 3, PSA 102.95, QED 0.65
Compound (SMILES): CC(C)(C)OC(=O)C(Cc1ccc(OC(C)(C)C)cc1)NC(=O)CNC(=O)CNC(=O)OCc1ccccc1
InChIKey: ZQFFLBQVVHIEGI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 541.65, ALogP 3.28, HBA 7, HBD 3, PSA 132.06, QED 0.37
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1C(c1cccs1)C(C#N)=C(N)O2
InChIKey: GXBJEUPMVNNELF-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 334.4, ALogP 3.46, HBA 6, HBD 1, PSA 76.86, QED 0.78
Compound (SMILES): O=C(Nc1nnc(COc2ccccc2)s1)c1ccco1
InChIKey: BPVMLQHMIHPGPB-UHFFFAOYSA-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 301.33, ALogP 2.96, HBA 6, HBD 1, PSA 77.25, QED 0.78
Compound (SMILES): CCOC(=O)c1nn(-c2ccccc2)c(-c2ccccc2)c1C(=O)c1ccccc1
InChIKey: XSIPDRICAYVQRE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 396.45, ALogP 4.95, HBA 5, HBD 0, PSA 61.19, QED 0.34
Compound (SMILES): CCCCN1CCC(O)(c2ccccc2)C(C(=O)c2ccccc2)C1
InChIKey: ZHBVPXBHHSJIMN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 337.46, ALogP 3.88, HBA 3, HBD 1, PSA 40.54, QED 0.81
Compound (SMILES): N#CCc1nc(CSc2nc3ccccc3s2)cs1
InChIKey: WFKFACJXKKPZOU-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 303.44, ALogP 4.11, HBA 6, HBD 0, PSA 49.57, QED 0.68
Compound (SMILES): COc1ccc(C(=O)ON=C2c3ccccc3-c3ccccc32)cc1OC
InChIKey: NJKFXXJNMHKTQM-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Fluorescence-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50  6200 nM (pChEMBL 5.208000183105469)
Descriptors: MW 359.38, ALogP 4.29, HBA 5, HBD 0, PSA 57.12, QED 0.4
Compound (SMILES): O=C(Nc1cccc2ccccc12)N1CCN(Cc2ccccc2)CC1
InChIKey: RFMHQGJRWXPKJH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 345.45, ALogP 4.19, HBA 2, HBD 1, PSA 35.58, QED 0.77
Compound (SMILES): C=CCn1c(SCc2nc3ccccc3nc2C)nnc1-c1ccoc1C
InChIKey: UHZCWAQQWNMTCE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 377.47, ALogP 4.58, HBA 7, HBD 0, PSA 69.63, QED 0.36
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1nc(-c2ccco2)cc(C(F)(F)F)n1
InChIKey: ZICLXDJSKYCLOL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 437.4, ALogP 4.27, HBA 7, HBD 1, PSA 94.32, QED 0.35
Compound (SMILES): Cl.N=c1ccn(Cc2ccc(Cl)cc2)cc1
InChIKey: VBARHINLMHUAAX-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 218.69, ALogP 2.67, HBA 2, HBD 1, PSA 28.78, QED 0.8
Compound (SMILES): CC(Sc1nncn1C)C(=O)Nc1nnc(-c2ccccc2)s1
InChIKey: VNWRTVIHMJAULG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 346.44, ALogP 2.45, HBA 8, HBD 1, PSA 85.59, QED 0.71
Compound (SMILES): O=C(Cc1ccc(-n2c(=S)[nH]c3ccccc3c2=O)cc1)N1CCN(c2ccccc2)CC1
InChIKey: WCFJASTWHDTXDR-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 456.57, ALogP 3.94, HBA 5, HBD 1, PSA 61.34, QED 0.47
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1nnc(CC2=CCCCC2)s1
InChIKey: GDJVLAJNNGSDLZ-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 348.86, ALogP 4.88, HBA 4, HBD 2, PSA 66.91, QED 0.77