lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCC(c1nc2cc(C)c(C)cc2[nH]1)n1c(=O)c(-c2ccccc2Br)nc2ccccc21
InChIKey: ZEGCEDPDHKICAF-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: PUBCHEM_BIOASSAY: High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, compounds from Cherry Pick 02. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 571.56, ALogP 8.66, HBA 4, HBD 1, PSA 63.57, QED 0.17
Compound (SMILES): CCN(Cc1ccccc1)c1ccc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1
InChIKey: GVUYUMAYKHYNJD-VFCFBJKWSA-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 506.63, ALogP 3.5, HBA 6, HBD 1, PSA 91.31, QED 0.35
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)N/N=C/c1cc(Br)c(Br)o1
InChIKey: LZSUOGPQINJTTQ-UFWORHAWSA-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 453.09, ALogP 4.53, HBA 5, HBD 1, PSA 80.63, QED 0.47
Compound (SMILES): Cc1ccc(Cn2ccs/c2=N\C(=O)CCl)cc1
InChIKey: FNVXAXAJLFXSKP-SQFISAMPSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 280.78, ALogP 2.57, HBA 3, HBD 0, PSA 34.36, QED 0.8
Compound (SMILES): CNC1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: HKSZLNNOFSGOKW-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 466.54, ALogP 4.35, HBA 6, HBD 2, PSA 69.45, QED 0.41
Compound (SMILES): Cc1cc(Sc2nnc(/N=C/N(C)C)s2)c2ccccc2n1
InChIKey: TUKHBNWSNXWSSM-CXUHLZMHSA-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 329.45, ALogP 3.77, HBA 6, HBD 0, PSA 54.27, QED 0.54
Compound (SMILES): CC(/N=C/c1cccc(O)c1O)c1ccccc1
InChIKey: OMHHMEACXZKMLK-MHWRWJLKSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 241.29, ALogP 3.28, HBA 3, HBD 2, PSA 52.82, QED 0.64
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(N/C=C(\C#N)c2nc(-c3cccs3)cs2)cc1
InChIKey: UAEMZQSLSAZKOY-OBGWFSINSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) 
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 452.61, ALogP 5.35, HBA 8, HBD 1, PSA 78.25, QED 0.33
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccc(CCOc4ccc(N5CCOCC5)cc4)cc2NC3=O)ccc1OCC(O)CO
InChIKey: GKYOHKSBYDSKLB-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1D
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 611.69, ALogP 4.86, HBA 9, HBD 4, PSA 121.75, QED 0.19
Compound (SMILES): COC(C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1
InChIKey: XKFTZKGMDDZMJI-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IKBKE
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 474.57, ALogP 2.64, HBA 6, HBD 2, PSA 93.8, QED 0.57
Compound (SMILES): COc1ccc(C)cc1NC(=O)CCS(=O)(=O)c1ccc2c(c1)NC(=O)CS2
InChIKey: LUUZTZMLUSZHFZ-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule Activators of Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) 
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.51, ALogP 2.85, HBA 6, HBD 2, PSA 101.57, QED 0.75
Compound (SMILES): COCCn1/c(=N/C(=O)c2sc3ccccc3c2Cl)sc2cc(S(N)(=O)=O)ccc21
InChIKey: LKBPMKXJBSTBQF-QOCHGBHMSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 482.01, ALogP 3.61, HBA 7, HBD 1, PSA 103.75, QED 0.47
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H]([C@@H](C)CC)n3cc(CCCCN=C(N)N)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CO)n3cc(CCCSC)nn3)CC2)n1
InChIKey: UMPMPTDXQXWJHT-CCYMZYIRSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 1306.78
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccc(Cl)cc1F
InChIKey: QAJPIJHWTGPUNZ-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 331.74, ALogP 2.61, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): Nc1nnnn1/N=C/c1cc(Cl)ccc1O
InChIKey: WCGJNCYZQXYLMQ-NYYWCZLTSA-N
Target: Protein Rev (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04618
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of gld-1: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of the HIV Rev protein-RRE RNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2290 (Summary (gld-1 inhibitors)), 2280 (Primary screen (gld-1 inhibitors in singlicate))]
Measurement: IC50 > 75326 nM (pChEMBL 4.123000144958496)
Descriptors: MW 238.64, ALogP 0.5, HBA 7, HBD 2, PSA 102.21, QED 0.74
Compound (SMILES): CC1=CC2/C=C(\C)CCC(O)C(O)/C=C/C(=O)C23C(=O)NC(CC(C)C)C3C1C
InChIKey: GCIKKGSNXSCKCP-HUKVCQRGSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 401.55, ALogP 2.93, HBA 4, HBD 3, PSA 86.63, QED 0.49
Compound (SMILES): Cn1ncc2c1CCCC2=O
InChIKey: PWZFWKUHDMFIAL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC42BPA
Measurement: Ki > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 150.18, ALogP 0.94, HBA 3, HBD 0, PSA 34.89, QED 0.55
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)cc3)c(=O)n2C1c1ccccc1
InChIKey: ABZIABJDEAKCRJ-UYRXBGFRSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 478.53, ALogP 2.26, HBA 8, HBD 1, PSA 107.19, QED 0.52
Compound (SMILES): CN(C)C=O.O=C(O)c1ccccc1NS(=O)(=O)c1ccc(N/N=C/c2ccc(O)c(O)c2)c([N+](=O)[O-])c1
InChIKey: KAMLCBILIKVWEO-YUZSSDIYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  60700 nM (pChEMBL 4.2170000076293945)
Descriptors: MW 545.53
Compound (SMILES): NC(COc1cncc(-c2ccc3cnccc3c2)c1)Cc1c[nH]c2ccccc12
InChIKey: LHQWPYOYDRVMFI-UHFFFAOYSA-N
Target: Leukocyte tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29376
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LTK
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 394.48, ALogP 4.73, HBA 4, HBD 2, PSA 76.82, QED 0.44
Compound (SMILES): C=CCc1cccc(/C=N/NC(=O)CNc2cccc3ccccc23)c1O
InChIKey: KLKTZJFZTOJGSK-ZVHZXABRSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.43, ALogP 3.84, HBA 4, HBD 3, PSA 73.72, QED 0.34
Compound (SMILES): Cc1n[nH]c2c1c(=O)n(C)c1ccccc21
InChIKey: JYNKKTHUZTYHCU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KDR
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 213.24, ALogP 1.72, HBA 3, HBD 1, PSA 50.68, QED 0.62
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)c1O
InChIKey: JKRZSCQGSNCRTB-GIJQJNRQSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 371.37, ALogP 3.29, HBA 7, HBD 2, PSA 114.06, QED 0.41
Compound (SMILES): CC(C)(C)c1cc(C2=NOC(c3ccccc3)N2c2ccccc2)cc(C(C)(C)C)c1O
InChIKey: ZDICBPCJPFAEAQ-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) 
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 428.58, ALogP 6.88, HBA 4, HBD 1, PSA 45.06, QED 0.49
Compound (SMILES): O=C(N/N=C/c1ccccc1OC(F)F)NC1CCCCC1
InChIKey: MGUYADTYPSJMHK-VCHYOVAHSA-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 311.33, ALogP 3.25, HBA 3, HBD 2, PSA 62.72, QED 0.65
Compound (SMILES): Sc1nnc(-c2cc(-c3ccccc3)[nH]n2)n1/N=C/c1ccccc1
InChIKey: KPBBENZWCBIMQV-XDHOZWIPSA-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 346.42, ALogP 3.51, HBA 6, HBD 2, PSA 71.75, QED 0.44
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)n1)Nc1ccnc2cc(OC(F)F)ccc12
InChIKey: FPLAQCFCGCSDRB-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 398.29, ALogP 4.89, HBA 4, HBD 2, PSA 76.14, QED 0.61
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccccc2Cl)cc1CSc1nc2ccccc2s1
InChIKey: YFDYWUNNRISKGH-DHRITJCHSA-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 468, ALogP 6.01, HBA 6, HBD 1, PSA 63.58, QED 0.21
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)N/N=C/c1cn(C)c2ccccc12
InChIKey: CDWYVXZYDVZFNN-WSDLNYQXSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 358.4, ALogP 3.91, HBA 5, HBD 1, PSA 72.42, QED 0.44
Compound (SMILES): O=c1nc2s/c(=C\c3ccco3)c(=O)n2nc1Cc1ccc(F)cc1
InChIKey: PNUYOVOKTRHKTH-ZROIWOOFSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 355.35, ALogP 1.38, HBA 7, HBD 0, PSA 77.47, QED 0.55
Compound (SMILES): CCOc1ccc(/C=N/NC(=O)c2csc(C)c2C)c(OCC)c1
InChIKey: MGELVUFZODORNO-VXLYETTFSA-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 346.45, ALogP 3.93, HBA 5, HBD 1, PSA 59.92, QED 0.61
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H](CCSC)n3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCN=C(N)N)n3cc(C[C@@H](C)CC)nn3)CC2)n1
InChIKey: RYPSHIKTUMWAKM-YOHPGSQMSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 1306.78
Compound (SMILES): CCn1c(O)c(/C=N/N=C/c2ccccc2)c2ccc(C3=NNC(=O)CC3)cc21
InChIKey: JCWCUPNPWLPLTN-RNIAWFEPSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 387.44, ALogP 3.43, HBA 6, HBD 2, PSA 91.34, QED 0.52
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(Cc3ccccc3-n3cccn3)c2=O)cc1
InChIKey: AJCYLVWAVMALMD-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity against human NPBWR1 expressed in HEK293 cells co-expressing Gqi3 assessed as inhibition of agonist-induced response by FLIPR assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 408.85, ALogP 3.93, HBA 7, HBD 0, PSA 71.17, QED 0.48
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1[nH]c2ccc([N+](=O)[O-])cc2c1-c1ccccc1
InChIKey: ILXKTEYFYKTCDZ-YDZHTSKRSA-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 385.38, ALogP 3.9, HBA 5, HBD 2, PSA 113.28, QED 0.31
Compound (SMILES): CC(C)(C)c1ccc(/C=N/N2CCN(c3ccccn3)CC2)cc1
InChIKey: XRVQYYVEBAKVRG-CJLVFECKSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 322.46, ALogP 3.54, HBA 4, HBD 0, PSA 31.73, QED 0.81
Compound (SMILES): O=C(N/N=C/C(Br)=C/c1ccccc1)c1ccccc1F
InChIKey: VSIQBMYZUHVTDC-ZTPOPNGFSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 347.19, ALogP 3.98, HBA 2, HBD 1, PSA 41.46, QED 0.66
Compound (SMILES): CC(/C=N/NC(=O)c1nnn(-c2nonc2N)c1C(C)C)=C\c1ccco1
InChIKey: RAVTZDGXZJGELX-IOCKYHLHSA-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 370.37, ALogP 1.77, HBA 10, HBD 2, PSA 150.25, QED 0.49
Compound (SMILES): CNc1cc([N+](=O)[O-])ccc1N/C=C/C(=O)c1ccc2c(c1)OCO2
InChIKey: AIUHEKMBOKJZTM-VOTSOKGWSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 341.32, ALogP 3.17, HBA 7, HBD 2, PSA 102.73, QED 0.36
Compound (SMILES): C=CCNC(=S)N/N=C/c1ccccc1OCCOc1ccccc1
InChIKey: UBSPEQLOOXTUHN-RCCKNPSSSA-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 355.46, ALogP 3.13, HBA 4, HBD 2, PSA 54.88, QED 0.24
Compound (SMILES): C/C(=N\NC(=S)Nc1ccc(F)cc1)C1CC1
InChIKey: OVZJWODREFQSFQ-OVCLIPMQSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 251.33, ALogP 2.9, HBA 2, HBD 2, PSA 36.42, QED 0.49
Compound (SMILES): Br.CCOc1ccc(/N=c2\scc(-c3ccc(OC)cc3)n2CCO)cc1
InChIKey: SEWOLCUZNIDKDC-CFRCJOIHSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 370.47, ALogP 3.85, HBA 6, HBD 1, PSA 55.98, QED 0.69
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](N)CC[C@]4(C)[C@H]3CC[C@]12C.Cl
InChIKey: SQCCBMPNGQRZMK-CUTGYCSOSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92835
Assay: Inhibition of SHIP-1 (unknown origin) using PtdIns(3,4,5)P3 as substrate by malachite green solution based fluorescence polarization analysis
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 387.7, ALogP 7.44, HBA 1, HBD 1, PSA 26.02, QED 0.52
Compound (SMILES): C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CN1CCc2ccccc21)c1ccccc1O
InChIKey: PRUOCXBDAOCRAC-ZMOGYAJESA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 459.47, ALogP 1.65, HBA 11, HBD 3, PSA 160.58, QED 0.29
Compound (SMILES): CNc1ncnc2c1N=C(c1ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc1)CCN2
InChIKey: XAYDUCQADQTDGX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC42BPA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 455.44, ALogP 5.12, HBA 6, HBD 4, PSA 103.33, QED 0.44
Compound (SMILES): O=C(N/N=C/c1cn(Cc2cccc(F)c2)c2ccccc12)c1cc(O)cc(O)c1
InChIKey: WVVKNKDBZMZCCR-BRJLIKDPSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: MKP-3 in vitro HTS assay. (Class of assay: confirmatory) [Related pubchem assays: 1055, 566, 1052, 553, 1054 ]
Measurement: IC50 = 74400 nM (pChEMBL 4.130000114440918)
Descriptors: MW 403.41, ALogP 4, HBA 5, HBD 3, PSA 86.85, QED 0.35
Compound (SMILES): CCn1c2ccccc2c2cc(/C=N/NC(=O)c3ccccc3C)ccc21
InChIKey: NYLXNQHCXNOBQX-BUVRLJJBSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 355.44, ALogP 4.89, HBA 3, HBD 1, PSA 46.39, QED 0.41
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2cccc([N+](=O)[O-])c2)c(C)n1-c1ccccc1
InChIKey: QOYVZPARARWRIW-FYJGNVAPSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 362.39, ALogP 3.77, HBA 5, HBD 1, PSA 89.53, QED 0.43
Compound (SMILES): Cc1ccsc1/C=N/c1ccc(O)cc1
InChIKey: TUBHKLACJAIFEO-MDWZMJQESA-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 217.29, ALogP 3.51, HBA 3, HBD 1, PSA 32.59, QED 0.77
Compound (SMILES): COC(=O)c1c(N)nc2ccccn12
InChIKey: HWBWADPFWYTSBY-UHFFFAOYSA-N
Target: Leukocyte tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29376
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LTK
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 191.19, ALogP 0.7, HBA 5, HBD 1, PSA 69.62, QED 0.67
Compound (SMILES): Cc1cc(-c2ccc3c(c2)Nc2ccccc2NC3=O)ccn1
InChIKey: KIEFRRZUZZNWHT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K4
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 301.35, ALogP 4.37, HBA 3, HBD 2, PSA 54.02, QED 0.7
Compound (SMILES): CCOc1ccccc1Nc1nc(Cl)nc(Nc2ccccc2OCC)n1
InChIKey: GZVLZBJJCRCRBQ-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3G DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 385.86, ALogP 4.81, HBA 7, HBD 2, PSA 81.19, QED 0.58
Compound (SMILES): COc1ccccc1C(=O)NCC(=O)N/N=C/c1ccc2c(c1)OCO2
InChIKey: LBUAXYZDSZAGDP-AWQFTUOYSA-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 355.35, ALogP 1.3, HBA 6, HBD 2, PSA 98.25, QED 0.6
Compound (SMILES): O=C(N/N=C/c1cc(Cl)ccc1O)c1ccc(Br)cc1
InChIKey: DSIQURWTWFNELP-CAOOACKPSA-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 353.6, ALogP 3.57, HBA 3, HBD 2, PSA 61.69, QED 0.65
Compound (SMILES): CC1=CC=CN2C(=O)C(=C\c3sc(S)nc3O)/C(=N/CCCN3CCOCC3)N=C12
InChIKey: CMHQEIAKIOUHDD-NUOPWSFOSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 445.57, ALogP 2.36, HBA 8, HBD 2, PSA 90.62, QED 0.41
Compound (SMILES): Clc1ccc(/C=N/N=C(/Nc2ccccc2)c2ccccn2)c(Cl)c1
InChIKey: HMNFZOLNAVJCNT-YDZHTSKRSA-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 369.26, ALogP 5.28, HBA 3, HBD 1, PSA 49.64, QED 0.39
Compound (SMILES): O=C(N/N=C/C=C/c1cccc([N+](=O)[O-])c1)c1ccncc1
InChIKey: ALVBNBDHRRMTDX-RJMXLKIRSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 296.29, ALogP 2.42, HBA 5, HBD 1, PSA 97.49, QED 0.52
Compound (SMILES): O=C(O)c1cc(-c2cc(F)c(F)cc2F)[nH]n1
InChIKey: NDZOYBICQCIEDY-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule Activators of Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) 
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 242.16, ALogP 2.19, HBA 2, HBD 2, PSA 65.98, QED 0.79
Compound (SMILES): Cn1c(SC(C(=O)O)c2ccccc2)nc2ccccc2c1=O
InChIKey: CKRAKRMXXGFGOZ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK6
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 326.38, ALogP 2.85, HBA 5, HBD 1, PSA 72.19, QED 0.59
Compound (SMILES): Cc1nc(N/N=C/c2ccccn2)sc1C
InChIKey: GDYAVYJLJLYVII-NTUHNPAUSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 232.31, ALogP 2.6, HBA 5, HBD 1, PSA 50.17, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)N/N=C\c2ccccn2)cn1
InChIKey: XGDAYPNVUDKBHL-SXGWCWSVSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 240.27, ALogP 1.55, HBA 4, HBD 1, PSA 67.24, QED 0.65
Compound (SMILES): COc1ccc(-c2coc3c(C(=O)NCc4ccc(OC)c(OC)c4)cccc23)c(C)c1
InChIKey: RAWZOGBOBSTINK-UHFFFAOYSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) 
Measurement: IC50 = 358.39 nM (pChEMBL 6.449999809265137)
Descriptors: MW 431.49, ALogP 5.36, HBA 5, HBD 1, PSA 69.93, QED 0.43
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(C)C)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIKey: VBUWHHLIZKOSMS-RIWXPGAOSA-N
Target: Vasoactive intestinal polypeptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41587
Assay: Agonist activity at human VPAC2 expressed in CHO Flp-in cells assessed as accumulation of cAMP after 30 mins by TR-FRET assay
Measurement: EC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 3326.84
Compound (SMILES): C(=N/n1cnnc1)\c1ccc(-c2ccccc2)cc1
InChIKey: AZZWUTZSRHGGBL-VCHYOVAHSA-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 248.29, ALogP 2.83, HBA 4, HBD 0, PSA 43.07, QED 0.67
Compound (SMILES): CCCCCCCC(=O)N/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: NXMNIEIGVVZHNL-GXDHUFHOSA-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 281.31, ALogP 3, HBA 5, HBD 1, PSA 97.74, QED 0.33
Compound (SMILES): O=C(NC1C/C(=N/O)c2cc3c(cc21)OCO3)C(F)(F)F
InChIKey: VZPDHWQSJUAYNW-IUXPMGMMSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 302.21, ALogP 1.72, HBA 5, HBD 2, PSA 80.15, QED 0.61
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N/N=C/C(Br)=C/c3ccccc3)[nH]n2)o1
InChIKey: NECFKNBGKKRENB-ABMAFKSBSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 399.25, ALogP 4.13, HBA 4, HBD 2, PSA 83.28, QED 0.5
Compound (SMILES): O=C1C(Cl)=C(N2CCN(C3=C(Cl)C(=O)c4ccccc4C3=O)CC2)C(=O)c2ccccc21
InChIKey: LLEAFADFRDXABW-UHFFFAOYSA-N
Target: Cystathionine gamma-lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P32929
Assay: Inhibition of human CSE using L-Cys as the substrate by tandem well based HTS assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 467.31, ALogP 3.66, HBA 6, HBD 0, PSA 74.76, QED 0.67
Compound (SMILES): N/C(=N\N=C/c1ccc(-c2ccc(O)c(C(=O)O)c2)o1)N[N+](=O)[O-]
InChIKey: BZTOOBISHURJRM-UUASQNMZSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 333.26, ALogP 0.78, HBA 7, HBD 4, PSA 176.58, QED 0.27
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/Nc1nc2ccccc2[nH]1
InChIKey: WMGYROGJPCUNSD-VCHYOVAHSA-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 289.34, ALogP 3.8, HBA 3, HBD 3, PSA 68.86, QED 0.4
Compound (SMILES): CCOC(=O)Cc1nc2c(N)cccc2[nH]1
InChIKey: KRWXTTZXSCKDAP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK14
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 219.24, ALogP 1.25, HBA 4, HBD 2, PSA 81, QED 0.6
Compound (SMILES): CCOC(=O)C1=C(N)n2c(s/c(=C/c3ccco3)c2=O)=C(C(=O)OC)C1c1ccco1
InChIKey: WATFBQSYVIEBNL-JLHYYAGUSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  9783 nM (pChEMBL 5.010000228881836)
Descriptors: MW 442.45, ALogP 0.74, HBA 10, HBD 1, PSA 126.9, QED 0.57
Compound (SMILES): Cn1nc(C(F)(F)F)c(/C=N/OC(=O)c2ccccc2)c1SCc1ccccc1Cl
InChIKey: AFVGONWLNGCEGV-OPEKNORGSA-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 453.87, ALogP 5.58, HBA 6, HBD 0, PSA 56.48, QED 0.21
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCOC)/c1=N\C(C)=O
InChIKey: WWOHXVRNFUADNZ-UZYVYHOESA-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 398.42, ALogP 1.23, HBA 8, HBD 0, PSA 104.26, QED 0.47
Compound (SMILES): O=C(Nc1cnccn1)Nc1ccnc2ccccc12
InChIKey: LNIDFQVRZCDVBI-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 265.28, ALogP 2.67, HBA 4, HBD 2, PSA 79.8, QED 0.75
Compound (SMILES): Cn1ccc2c(-c3ccccc3F)nc(N(C(N)=O)c3c(F)cccc3F)nc21
InChIKey: DZLANNZPSHAHPU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKD2
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 397.36, ALogP 4.27, HBA 4, HBD 1, PSA 77.04, QED 0.56
Compound (SMILES): CCc1cnn(Cc2cccc3ccccc23)c(=O)c1C(C#N)c1ccccc1
InChIKey: WPRGIWVYOOJDGT-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7) Set 6. (Class of assay: confirmatory) 
Measurement: IC50  15200 nM (pChEMBL 4.817999839782715)
Descriptors: MW 379.46, ALogP 4.66, HBA 4, HBD 0, PSA 58.68, QED 0.51
Compound (SMILES): CCN1CCN(c2ccc(Nc3nccc(-c4c(-c5cccc(C(=O)Nc6ccccc6F)c5)nc5ccccn45)n3)cc2)CC1
InChIKey: CPVBDWFSIXDJER-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RET
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 612.71, ALogP 6.74, HBA 8, HBD 2, PSA 90.69, QED 0.2
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)n1)Nc1ccnc2cc(Cl)ccc12
InChIKey: JUTMUSMWCYHBGU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RET
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 366.73, ALogP 4.95, HBA 3, HBD 2, PSA 66.91, QED 0.67
Compound (SMILES): CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccco3)c2=O)=C(C(=O)OCC)C1c1ccco1
InChIKey: QRJQWUOFHYSSJS-KAMYIIQDSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 456.48, ALogP 1.13, HBA 10, HBD 1, PSA 126.9, QED 0.55
Compound (SMILES): O=C(NCc1ccc(Cl)c(Cl)c1)Nc1ccc2[nH]ncc2c1
InChIKey: MTYMWGNJKDHWGN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT3
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 335.19, ALogP 4.19, HBA 2, HBD 3, PSA 69.81, QED 0.67
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)n1)Nc1ccnc2cc(F)c(F)cc12
InChIKey: VJKJKZOWXJKSSK-UHFFFAOYSA-N
Target: Leukocyte tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29376
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LTK
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 368.27, ALogP 4.57, HBA 3, HBD 2, PSA 66.91, QED 0.65
Compound (SMILES): CC1=CC(=O)C(C(C)C)=C/C1=N/OS(=O)(=O)c1ccccc1
InChIKey: LUPHIZIYPWXHSF-ICFOKQHNSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 319.38, ALogP 2.86, HBA 5, HBD 0, PSA 72.8, QED 0.63
Compound (SMILES): COc1cccc(C2c3cc4c(cc3OC(NCCO)C2C)OCO4)c1OC
InChIKey: CKUCWPTUZQKDGP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2alpha2 using GST-c-jun (1 to 221) as substrate preincubated for 30 mins before [gamma-32P]-ATP addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 387.43, ALogP 2.5, HBA 7, HBD 2, PSA 78.41, QED 0.79
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)c1cc(Cl)ccc1O
InChIKey: KXLQQFWERKUYLC-XVNBXDOJSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 274.7, ALogP 3.65, HBA 3, HBD 2, PSA 57.53, QED 0.66
Compound (SMILES): COc1ccc(/N=c2\oc3cc(O)ccc3cc2C(=O)NCC2CCCO2)c(OC)c1
InChIKey: QMKUWGUGYOQLNT-BZZOAKBMSA-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 424.45, ALogP 3.3, HBA 7, HBD 2, PSA 102.52, QED 0.63
Compound (SMILES): O=[N+]([O-])/C=C/c1cc2ccccc2[nH]1
InChIKey: ZUQXVMIIRIIGTQ-AATRIKPKSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 188.19, ALogP 2.42, HBA 2, HBD 1, PSA 58.93, QED 0.58
Compound (SMILES): Cc1ccccc1NC(=S)N/N=C1\CC(C)(C)Oc2ccc(O)cc21
InChIKey: XGQADHJSGQXEAR-LTGZKZEYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 355.46, ALogP 3.95, HBA 4, HBD 3, PSA 65.88, QED 0.56
Compound (SMILES): Oc1ccc(Cl)cc1/N=C/c1sc2ccccc2c1Cl
InChIKey: AWZCZZCNLMDIIW-QGMBQPNBSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 322.22, ALogP 5.66, HBA 3, HBD 1, PSA 32.59, QED 0.61
Compound (SMILES): COC(=O)/N=C/c1c(NCc2ccccc2)nc2c(C)cccn2c1=O
InChIKey: WIFXGNNGEACWED-CIAFOILYSA-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 350.38, ALogP 2.8, HBA 6, HBD 1, PSA 85.06, QED 0.73
Compound (SMILES): C/C(=N\NC(=O)c1ccccc1OCc1ccc(F)cc1)c1ccccn1
InChIKey: KLKLLTFJEXWZTL-BUVRLJJBSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 = 5981 nM (pChEMBL 5.21999979019165)
Descriptors: MW 363.39, ALogP 3.95, HBA 4, HBD 1, PSA 63.58, QED 0.53
Compound (SMILES): NC1=Nc2ccccc2Sc2cccc(F)c21
InChIKey: PQWQVZVWCFLQGK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE1 by NMR-based differential chemical shift perturbation method
Measurement: Kd = 400000 nM (pChEMBL 3.4000000953674316)
Descriptors: MW 244.29, ALogP 3.33, HBA 3, HBD 1, PSA 38.38, QED 0.77
Compound (SMILES): CC1C/C(=N\NC(N)=S)c2cc(Cl)ccc2S1
InChIKey: DYYCEOPBEBBQND-NTEUORMPSA-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 285.83, ALogP 2.76, HBA 3, HBD 2, PSA 50.41, QED 0.62
Compound (SMILES): O=[N+]([O-])/C(CN1CCOCC1)=N\Nc1ccc(Br)cc1
InChIKey: ANJLKFJOXRIVPM-QINSGFPZSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 343.18, ALogP 1.78, HBA 6, HBD 1, PSA 80, QED 0.39
Compound (SMILES): N#Cc1c(Sc2ncc(C(F)(F)F)cc2Cl)nsc1C/C=N\OCc1ccccc1Br
InChIKey: IKHDXSOWIPSNOT-UYOSMMAWSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 547.81, ALogP 6.74, HBA 7, HBD 0, PSA 71.16, QED 0.24
Compound (SMILES): C/C(=N\Nc1ccccn1)c1ccc(OC(F)F)cc1
InChIKey: LEGCXQSOMUEEJW-VCHYOVAHSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 277.27, ALogP 3.52, HBA 4, HBD 1, PSA 46.51, QED 0.67
Compound (SMILES): CC(C)Oc1ccc(-c2noc(-c3ccc(NC4CCC(C(=O)O)C4)cc3)n2)cc1C(F)(F)F
InChIKey: PSYVPXWWLKLHBA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K4
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 475.47, ALogP 5.87, HBA 6, HBD 2, PSA 97.48, QED 0.44
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccccc2NC(=O)c2ccco2)c(OC)c1
InChIKey: WHKAYOHMTQWTAJ-LPYMAVHISA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 393.4, ALogP 3.31, HBA 6, HBD 2, PSA 102.16, QED 0.47
Compound (SMILES): CC1=C/C(=N\NC(=S)Nc2cccnc2)CC(C)(C)C1
InChIKey: GQPRFYNCYULXIG-QGOAFFKASA-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 288.42, ALogP 3.49, HBA 3, HBD 2, PSA 49.31, QED 0.65