lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC12CN(C(=O)c3ccc(Cl)cc3)C3(C#N)CC1CCC23C
InChIKey: IDUCJJJYTROYRN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 314.82, ALogP 3.88, HBA 2, HBD 0, PSA 44.1, QED 0.79
Compound (SMILES): CC(C)(C)n1nc2c(c1NC(=O)c1cccs1)C[S+]([O-])C2
InChIKey: WYHNDMBHGRSFMC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 323.44, ALogP 2.71, HBA 5, HBD 1, PSA 69.98, QED 0.86
Compound (SMILES): Cc1ccc(C2=Nc3ccccc3N(CC(=O)NCc3ccccc3Cl)C(=O)C2)cc1C
InChIKey: JEQMVYMKBZVJHW-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 445.95, ALogP 5.13, HBA 3, HBD 1, PSA 61.77, QED 0.59
Compound (SMILES): Cc1ccccc1Cn1cnc2nc3c(cc2c1=O)CC(C)CC3
InChIKey: WPELMNMPXVWJRE-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 319.41, ALogP 3.27, HBA 4, HBD 0, PSA 47.78, QED 0.73
Compound (SMILES): COc1ccc(CCn2c(=O)c3cccnc3n(Cc3cccc([N+](=O)[O-])c3)c2=O)cc1OC
InChIKey: LTVUEAZTNAYQSN-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 462.46, ALogP 2.77, HBA 9, HBD 0, PSA 118.49, QED 0.29
Compound (SMILES): Cc1ccccc1C(OCCN(C)C)C1CCCCC1.O=C(O)C(=O)O
InChIKey: YIQZBRNMTBQHIU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 275.44, ALogP 4.19, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccoc3C)n2CC)c1
InChIKey: KNZUDBIPDOSYBK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 414.49, ALogP 3.77, HBA 8, HBD 1, PSA 99.25, QED 0.44
Compound (SMILES): CC1CCN(CCCCOc2ccccc2Br)CC1
InChIKey: UQTQDSDHPOBJSK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 326.28, ALogP 4.34, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): COc1ccc(N2C(=O)CC(N3CCC(O)(c4ccc(Cl)cc4)CC3)C2=O)cc1
InChIKey: ADVNQDACVRUXPK-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 414.89, ALogP 2.96, HBA 5, HBD 1, PSA 70.08, QED 0.78
Compound (SMILES): Cc1ccc(CNC(=O)c2c(Nc3ccccc3C)sc(C(=O)c3ccc(F)cc3)c2N)cc1
InChIKey: CXSKQDRYDNLESP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 473.57, ALogP 5.99, HBA 5, HBD 3, PSA 84.22, QED 0.29
Compound (SMILES): O=C(CNC(=O)c1ccc(Br)cc1)N=Nc1c(O)[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: ISNIYEBNFLLQQX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 446.22, ALogP 3.58, HBA 6, HBD 3, PSA 150.05, QED 0.31
Compound (SMILES): COc1ccc(OC2C(O)COC2/C=C/c2ccccc2)cc1
InChIKey: AWPLKIUDKGJCAF-KPKJPENVSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 312.37, ALogP 2.92, HBA 4, HBD 1, PSA 47.92, QED 0.92
Compound (SMILES): Cc1ccc(-c2csc(Nc3ccc(C(=O)O)cc3)[n+]2Cc2ccccc2)cc1.[Br-]
InChIKey: FWIKKIIRABRNBQ-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 401.51, ALogP 5.5, HBA 3, HBD 2, PSA 53.21, QED 0.42
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)c3cc(OC)c(OC)c(OC)c3)cc2)CC1.Cl
InChIKey: JIOZDJQGZQMIOQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 399.49, ALogP 3.11, HBA 6, HBD 1, PSA 63.27, QED 0.77
Compound (SMILES): COc1ccc(CCN(C)C(=O)c2cncc(Br)c2)cc1OC
InChIKey: MPROWUBKPOGBEF-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 379.25, ALogP 3.18, HBA 4, HBD 0, PSA 51.66, QED 0.77
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)n1Cc1ccco1)NCc1ccc2c(c1)OCO2
InChIKey: VYYKPJBFJUHMNG-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 448.5, ALogP 3.72, HBA 8, HBD 1, PSA 91.41, QED 0.41
Compound (SMILES): CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N\CCOC)[C@]2(C)[C@H]2C1=CC[C@H]1C(=O)NC(=O)[C@H]12
InChIKey: UBDGCHIIPXQMRZ-AWLYMVTPSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 488.54, ALogP 2.19, HBA 8, HBD 1, PSA 126.84, QED 0.43
Compound (SMILES): CN(CC1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: DQWZSBYKEBKQSK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 419.46, ALogP 2.65, HBA 6, HBD 1, PSA 118.85, QED 0.54
Compound (SMILES): Cc1cccc(CSc2nc3c(cc2C#N)CN(C)CC3)c1
InChIKey: UYUXSYPCRYPMPS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.44, ALogP 3.54, HBA 4, HBD 0, PSA 39.92, QED 0.81
Compound (SMILES): Cn1nc(C(=O)N2CCCC2)c2ccccc2c1=O
InChIKey: DRFBTASVUDMPCG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 257.29, ALogP 1.17, HBA 4, HBD 0, PSA 55.2, QED 0.77
Compound (SMILES): Cc1ccc(C)c(NS(=O)(=O)c2cc3c4c(c2)C(C)C(=O)N4CCC3)c1
InChIKey: VFDAJLIOGGRSND-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 370.47, ALogP 3.5, HBA 3, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): CC(=O)Nc1ccc(OC(=O)c2cccnc2)cc1
InChIKey: QOHDTSVYCIETJO-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 256.26, ALogP 2.26, HBA 4, HBD 1, PSA 68.29, QED 0.68
Compound (SMILES): Cc1cccc(NC(=O)c2cc(NC(=O)c3ccccc3)ccc2N2CCCCC2)c1
InChIKey: XNGXCSMKZJPNSE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 413.52, ALogP 5.49, HBA 3, HBD 2, PSA 61.44, QED 0.58
Compound (SMILES): COc1ccccc1NC(=O)Cn1c(=O)n(C)c(=O)c2sc3c(c21)COC(C)(C)C3
InChIKey: JYBSLDSLBAELOC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 429.5, ALogP 2.26, HBA 8, HBD 1, PSA 91.56, QED 0.69
Compound (SMILES): CCC(CC)C(=O)N1CCc2cc(OC)c(OC)cc2C1COc1ccc(F)cc1
InChIKey: LNFWZYSYKXTPJL-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 415.51, ALogP 4.78, HBA 4, HBD 0, PSA 48, QED 0.62
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(Cl)s2)nc2c1c(C)nn2C
InChIKey: AXXBGZUQSCAKBV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 335.82, ALogP 3.84, HBA 6, HBD 0, PSA 57.01, QED 0.68
Compound (SMILES): COc1ccccc1CN1CCC(CNC(=O)c2cnn(-c3cccc(Cl)c3)c2C2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIKey: DBHDWSLXZNDCJG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 622.21, ALogP 6.29, HBA 7, HBD 1, PSA 88.93, QED 0.32
Compound (SMILES): COc1cc2[nH]c(=O)n(Cc3ccc(C(=O)NCCCN4CCC(C)CC4)cc3)c(=O)c2cc1OC
InChIKey: QTBXJGCPSGBWML-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 494.59, ALogP 2.61, HBA 7, HBD 2, PSA 105.66, QED 0.44
Compound (SMILES): O=C(Cc1nnc(NC(=O)Nc2ccc(Cl)cc2)s1)NCc1ccccc1
InChIKey: HANWJQVTMFDKTK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 401.88, ALogP 3.69, HBA 5, HBD 3, PSA 96.01, QED 0.59
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CN1CCC2(CC1)OCCO2
InChIKey: SZDSXHBBKCLGEE-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 417.46, ALogP 2.13, HBA 7, HBD 2, PSA 102.12, QED 0.69
Compound (SMILES): Cc1ccc(C)c(C(=O)COc2ncnc3ccccc23)c1
InChIKey: FHLOXOXXJUUELR-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 292.34, ALogP 3.51, HBA 4, HBD 0, PSA 52.08, QED 0.69
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1
InChIKey: NVCNVBVZMDGPMS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 477.97, ALogP 2.49, HBA 6, HBD 1, PSA 96.02, QED 0.71
Compound (SMILES): Cc1ccc(N2C(=O)NC(=O)/C(=C\c3ccoc3)C2=O)cc1
InChIKey: SBMGYJWFXRUVER-MDWZMJQESA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 296.28, ALogP 2.25, HBA 4, HBD 1, PSA 79.62, QED 0.68
Compound (SMILES): C=C(C)COc1ccc(-c2nc(N)ncc2Oc2ccc(OC)cc2)c(O)c1
InChIKey: DCWVJNHRWVAOOD-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 379.42, ALogP 4.19, HBA 7, HBD 2, PSA 99.72, QED 0.59
Compound (SMILES): CCOc1ccccc1NC(=O)c1ccc(C(=O)Nc2ccccc2OCC)nc1
InChIKey: PFWKFXZAHDMBJH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 405.45, ALogP 4.38, HBA 5, HBD 2, PSA 89.55, QED 0.58
Compound (SMILES): CCc1ccccc1NS(=O)(=O)c1ccc2[nH]cc(C(=O)N(CC)Cc3ccccc3)c(=O)c2c1
InChIKey: CWJSVCDGQMWULO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 489.6, ALogP 4.55, HBA 4, HBD 2, PSA 99.34, QED 0.38
Compound (SMILES): O=C(/C=C/c1cccs1)c1ccc(NC(=O)c2ccccc2F)cc1
InChIKey: JBQQXEVNUURFDX-VAWYXSNFSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 351.4, ALogP 5.04, HBA 3, HBD 1, PSA 46.17, QED 0.52
Compound (SMILES): O=C(O)CCC(=O)Nc1ccccc1C(=O)NC1CCCCC1
InChIKey: DIPIWTLLIPHXQU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 318.37, ALogP 2.55, HBA 3, HBD 3, PSA 95.5, QED 0.75
Compound (SMILES): CCN1CCN(C(=O)c2ccc3c(c2)N(Cc2ccccc2)C(=O)c2ccccc2[S+]3[O-])CC1
InChIKey: VGQQLXOAXKJWJG-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 473.6, ALogP 3.79, HBA 4, HBD 0, PSA 66.92, QED 0.54
Compound (SMILES): O=C(c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: NMHCWNOKGPITGT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 457.48, ALogP 2.82, HBA 5, HBD 1, PSA 99.93, QED 0.64
Compound (SMILES): CCc1ccc2ncc3c(-c4ccc(F)cc4)nn(CC(=O)NC4CCCCC4)c3c2c1
InChIKey: KPIIPOIVBAWEIS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 430.53, ALogP 5.4, HBA 4, HBD 1, PSA 59.81, QED 0.46
Compound (SMILES): Clc1ccc(OCc2nn3c(-c4ccco4)nnc3s2)c(Cl)c1
InChIKey: RSVUNMIJFOWNJN-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 367.22, ALogP 4.33, HBA 7, HBD 0, PSA 65.45, QED 0.54
Compound (SMILES): COC(=O)c1cc2ccsc2n1Cc1nc(-c2cccc(Cl)c2)oc1C
InChIKey: GYWBZWLRGRTYLL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 386.86, ALogP 5.15, HBA 6, HBD 0, PSA 57.26, QED 0.45
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc(N)ccc2Cl)c(C)c1
InChIKey: SOWYLSRVTBKKJE-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 310.81, ALogP 3.34, HBA 3, HBD 2, PSA 72.19, QED 0.85
Compound (SMILES): O=C1C2C(c3ccccc3)CC=CC2C(c2cccc(Br)c2)N1Cc1ccccc1
InChIKey: GPVKPLBWSXBVFF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 458.4, ALogP 6.51, HBA 1, HBD 0, PSA 20.31, QED 0.41
Compound (SMILES): CC(=O)Nc1ccc2oc(-c3ccccc3Br)nc2c1
InChIKey: OADDHNXPPJJDIZ-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 331.17, ALogP 4.22, HBA 3, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): Fc1ccc(-n2cnnn2)c(F)c1
InChIKey: URAHLQBRZPVZOD-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 182.13, ALogP 0.94, HBA 4, HBD 0, PSA 43.6, QED 0.66
Compound (SMILES): COc1ccc(N2CCN(Cc3nc(N)nc(N4CCCc5ccccc54)n3)CC2)cc1
InChIKey: UWRILPZBHVZVGB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 431.54, ALogP 2.87, HBA 8, HBD 1, PSA 83.64, QED 0.66
Compound (SMILES): CC(=O)c1sc(NC(=O)c2c(-c3ccccc3)c(-c3ccccc3)nn(C)c2=O)nc1C
InChIKey: HZAPZWOZNCRYIO-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 444.52, ALogP 4.33, HBA 7, HBD 1, PSA 93.95, QED 0.46
Compound (SMILES): CCc1ccc2nc(NC(=O)c3cc(C)on3)sc2c1
InChIKey: KWRYCYRMBFYUMT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 287.34, ALogP 3.41, HBA 5, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): Cn1c(C(=O)O)c(CC(=O)N2CCC(Cc3ccccc3)CC2)c2ccccc21
InChIKey: HQPCPZYRLXRHFF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 390.48, ALogP 3.9, HBA 3, HBD 1, PSA 62.54, QED 0.72
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1
InChIKey: MMEARNYBYHDVGN-VQHVLOKHSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 339.35, ALogP 3.24, HBA 5, HBD 1, PSA 73.86, QED 0.67
Compound (SMILES): Cc1c(-c2ccccc2)[n+]([O-])c(-c2ccc(Cl)cc2)c(C)[n+]1[O-]
InChIKey: RPQOPPBHEFQEND-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 326.78, ALogP 3.56, HBA 2, HBD 0, PSA 53.88, QED 0.53
Compound (SMILES): CCCC(=O)c1ccc(OC(=O)c2c(-c3ccccc3Cl)noc2C)cc1
InChIKey: HBZGSPONDFRXBO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 383.83, ALogP 5.51, HBA 5, HBD 0, PSA 69.4, QED 0.32
Compound (SMILES): CCc1cccc(NS(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)c1
InChIKey: CWOJHKDXIMRASK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 309.35, ALogP 0.73, HBA 4, HBD 3, PSA 111.89, QED 0.77
Compound (SMILES): CCC1=NN2C(=N)/C(=C\c3cccn3-c3ccc(C)cc3C)C(=O)N=C2S1
InChIKey: LYNVEYMASBBPOJ-XGXACIPPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 377.47, ALogP 4.12, HBA 5, HBD 1, PSA 73.81, QED 0.82
Compound (SMILES): O=S(=O)(NCc1cccnc1)c1ccc(Cl)c(Cl)c1Cl
InChIKey: SYLMXTJHXCMXKE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 351.64, ALogP 3.52, HBA 3, HBD 1, PSA 59.06, QED 0.86
Compound (SMILES): Cc1nn(CC2CCCCC2)c(N)c1-c1ccccc1
InChIKey: UCWBNCMLLJZXJK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 269.39, ALogP 4.02, HBA 3, HBD 1, PSA 43.84, QED 0.91
Compound (SMILES): Cc1cccc(N2C(=O)CC(SC(=Nc3ccccc3)Nc3ccccc3)C2=O)c1
InChIKey: GPPXCGOIFIIHAR-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 415.52, ALogP 5.16, HBA 4, HBD 1, PSA 61.77, QED 0.36
Compound (SMILES): CCCCC(CC)C(=O)Nc1cc([N+](=O)[O-])ccc1F
InChIKey: VSOKYPWMFFMTRA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 282.32, ALogP 3.89, HBA 3, HBD 1, PSA 72.24, QED 0.61
Compound (SMILES): COc1ccccc1-c1ccc(SCc2ccc(F)cc2)nn1
InChIKey: SLGJGPITJUBOBZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 326.4, ALogP 4.58, HBA 4, HBD 0, PSA 35.01, QED 0.64
Compound (SMILES): O=C1C(Cl)=C(Nc2ccccc2O)C(=O)N1CCc1ccccc1
InChIKey: FSZYTUWZCVMYGD-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMN3
Assay: PUBCHEM_BIOASSAY: Inhibitors of Mycobacterial Glucosamine-1-phosphate acetyl transferase (GlmU). Secondary screen. (Class of assay: confirmatory) 
Measurement: IC50 = 85280 nM (pChEMBL 4.070000171661377)
Descriptors: MW 342.78, ALogP 2.87, HBA 4, HBD 2, PSA 69.64, QED 0.65
Compound (SMILES): CCCC(=O)OCC(=O)Nc1ccc(N=Nc2ccccc2)cc1
InChIKey: WOHVRQVPVZRUIK-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 325.37, ALogP 4.38, HBA 5, HBD 1, PSA 80.12, QED 0.61
Compound (SMILES): N#Cc1cnn2ccn(C3OC(CO)C(O)C3O)c12
InChIKey: JCZLDSSPTGHSFZ-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 264.24, ALogP -1.38, HBA 8, HBD 3, PSA 115.94, QED 0.62
Compound (SMILES): OCC(O)CS
InChIKey: PJUIMOJAAPLTRJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 108.16, ALogP -0.73, HBA 3, HBD 3, PSA 40.46, QED 0.41
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)c1cnccn1
InChIKey: LLIKXROKDKTGBG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 244.21, ALogP 1.64, HBA 5, HBD 1, PSA 98.02, QED 0.65
Compound (SMILES): O=C(COC(=O)c1cccnc1O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIKey: ICFZHRTUPULIJS-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 453.9, ALogP 2.41, HBA 7, HBD 2, PSA 125.9, QED 0.64
Compound (SMILES): COc1ccccc1CCNC(=O)CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1
InChIKey: AAYYZVXOTIKGMI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 451.47, ALogP 4.61, HBA 6, HBD 1, PSA 77.25, QED 0.38
Compound (SMILES): CC1CCC(NC(=O)C2CCN(C(=O)NC3CCCCC3)CC2)CC1
InChIKey: BMEDHPXAEKSUBM-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. (Class of assay: confirmatory) 
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 349.52, ALogP 3.44, HBA 2, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): COc1cccc(COCCN2CCN(S(=O)(=O)c3ccc(C)cc3)CCC2=O)c1
InChIKey: HADGIDUOCIIJHZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 432.54, ALogP 2.44, HBA 5, HBD 0, PSA 76.15, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)CC2Nc3cc(C)c(C)cc3NC2=O)c([N+](=O)[O-])c1
InChIKey: RYWUNRFHNYFEAB-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 384.39, ALogP 2.98, HBA 6, HBD 3, PSA 122.6, QED 0.54
Compound (SMILES): COc1ccccc1/C=C/c1nc2ccccc2n1C(C)C
InChIKey: SPHQDKFQEZPBHA-OUKQBFOZSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 292.38, ALogP 4.8, HBA 3, HBD 0, PSA 27.05, QED 0.69
Compound (SMILES): COc1cc2c(cc1C=O)OCO2
InChIKey: NCIYDDIPUGCVKX-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 180.16, ALogP 1.24, HBA 4, HBD 0, PSA 44.76, QED 0.64
Compound (SMILES): CCn1ncc(C2=NOC(C(=O)NCCc3ccccc3)C2)c1C
InChIKey: LWAQXYZOLQERMD-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 326.4, ALogP 2.06, HBA 5, HBD 1, PSA 68.51, QED 0.88
Compound (SMILES): Cc1noc(C)c1COC(=O)c1cccnc1SCC(=O)Nc1ccc2c(c1)OCO2
InChIKey: GHKCHBARNZWDNZ-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 441.47, ALogP 3.5, HBA 9, HBD 1, PSA 112.78, QED 0.43
Compound (SMILES): CCCCCn1c(=O)c(C(=O)Nc2ncccc2C)c(O)c2ccccc21
InChIKey: QEWJHHLAEUHATL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 365.43, ALogP 3.85, HBA 5, HBD 2, PSA 84.22, QED 0.65
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nccn1C
InChIKey: HKALCOGOEHELNE-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 424.55, ALogP 2.33, HBA 7, HBD 1, PSA 93.53, QED 0.69
Compound (SMILES): CCn1c(C)nc2cc(C(=O)NN=C(S)Nc3ccccc3OC)ccc21
InChIKey: XTWBIXCYUAYOJO-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 383.48, ALogP 3.42, HBA 5, HBD 3, PSA 80.54, QED 0.27
Compound (SMILES): O=C(O)c1cc(N2N=C(C(F)(F)F)/C(=C/C=C/c3ccco3)C2=O)ccc1Cl
InChIKey: SOXPXFNHPPANGT-AVFBQEPNSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 4691.09 nM (pChEMBL 5.329999923706055)
Descriptors: MW 410.74, ALogP 4.54, HBA 4, HBD 1, PSA 83.11, QED 0.75
Compound (SMILES): CC1(C)Cc2c(C#N)c(OCC(=O)c3ccc(Cl)cc3)nc(-c3ccco3)c2CO1
InChIKey: KNDWOFFJXLKMAU-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 422.87, ALogP 4.98, HBA 6, HBD 0, PSA 85.35, QED 0.54
Compound (SMILES): Cc1ccc2nc(Nc3ccc(Cl)cc3)c3nncn3c2c1
InChIKey: RCTPAKOSYJUROT-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 309.76, ALogP 3.98, HBA 5, HBD 1, PSA 55.11, QED 0.61
Compound (SMILES): Cc1ccc2nc(NC(=O)Cc3cccs3)sc2c1
InChIKey: GJMUQZIBSBWISZ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 288.4, ALogP 3.85, HBA 4, HBD 1, PSA 41.99, QED 0.8
Compound (SMILES): Cc1c(C(=O)N2CCN(CCc3ccccn3)CC2)oc2ccc(Cl)cc12
InChIKey: CSRUHNPNXLMAPM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 383.88, ALogP 3.79, HBA 4, HBD 0, PSA 49.58, QED 0.69
Compound (SMILES): O=C(NC1CCCCCC1)c1ccc(C[S+]([O-])c2ccc(Br)cc2)o1
InChIKey: FZCSVKJSBIIDEW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 424.36, ALogP 4.8, HBA 3, HBD 1, PSA 65.3, QED 0.55
Compound (SMILES): C[C@@H]1CN2[C@H](c3ccc(Br)cc3)[C@H](C)CC[C@H]2C(=O)O1
InChIKey: UVNCKUCDEJMPKS-FIXIBIHLSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 338.25, ALogP 3.54, HBA 3, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): CCC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)OC
InChIKey: DNMISKGVNCVSCQ-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 442.51, ALogP 2.93, HBA 6, HBD 3, PSA 113.96, QED 0.49
Compound (SMILES): COc1ccc(-c2c(-c3ccccc3OC)sc3ccccc23)cc1C=O
InChIKey: LESQTAFRRWTPBU-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 374.46, ALogP 6.07, HBA 4, HBD 0, PSA 35.53, QED 0.4
Compound (SMILES): CCc1cccc(C)c1NC(=O)CC(C)(C)CC(=O)O
InChIKey: UNLJLBSFIYVTID-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 277.36, ALogP 3.39, HBA 2, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2nc(C)c(C(=O)Nc3ccccc3)s2)cc1
InChIKey: PFAJWVQJQKFRMD-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 387.49, ALogP 3.81, HBA 5, HBD 2, PSA 88.16, QED 0.7
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(C3CC3)o2)cc1
InChIKey: ODKTYOCIKJQXIC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 398.44, ALogP 3.02, HBA 6, HBD 1, PSA 105.4, QED 0.68
Compound (SMILES): CCOc1cc2c(cc1OCC)C(C(=O)O)C(c1cc(Br)c(O)c(OC)c1)N(C)C2=O
InChIKey: ODIQHYXIRGUGSQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 494.34, ALogP 3.96, HBA 6, HBD 2, PSA 105.53, QED 0.6
Compound (SMILES): O=c1c(CCc2ccccc2)nc2cnc(N3CCOCC3)nc2n1Cc1ccc(F)cc1
InChIKey: UFQJZOKSVBDQCC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 445.5, ALogP 3, HBA 7, HBD 0, PSA 73.14, QED 0.45
Compound (SMILES): CCOC(=O)[C@H]1[C@H]2COc3ccc(OC)cc3[C@@H]2N2C(=O)CN(Cc3ccc(OC)cc3)C(=O)[C@@]12C
InChIKey: QNGBAAYEVDPFGO-UODYQJQCSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 494.54, ALogP 2.58, HBA 7, HBD 0, PSA 94.61, QED 0.57
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)NCCSCc1ccc(Cl)cc1Cl
InChIKey: MOVANOMCMSQBSO-QHHAFSJGSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 410.32, ALogP 4.78, HBA 4, HBD 1, PSA 47.56, QED 0.53