lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.NCCC[C@](N)(C(=O)O)C(F)F
InChIKey: VKDGNNYJFSHYKD-FYZOBXCZSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 182.17, ALogP -0.23, HBA 3, HBD 3, PSA 89.34, QED 0.55
Compound (SMILES): Br.CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1
InChIKey: SGZRQMALQBXAIQ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 303.36, ALogP 2.06, HBA 5, HBD 5, PSA 92.95, QED 0.56
Compound (SMILES): COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O.Cl
InChIKey: PIPZGJSEDRMUAW-VJDCAHTMSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of radioligand from human adrenergic Alpha-2C receptor after 60 mins
Measurement: IC50 = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 354.45, ALogP 2.65, HBA 4, HBD 2, PSA 65.56, QED 0.77
Compound (SMILES): C[C@H]1c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: QYXSQTCNDFEYSX-KXNXZCPBSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.34, ALogP 2.58, HBA 5, HBD 1, PSA 77.04, QED 0.61
Compound (SMILES): CC1(C)c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: RXKJSZVEJJOWGQ-HNCPQSOCSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.37, ALogP 2.75, HBA 5, HBD 1, PSA 77.04, QED 0.59
Compound (SMILES): CC1c2nnc(C(F)(F)F)n2C(C)CN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: YURKADDHYZPDMA-CSUQSBBVSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 435.37, ALogP 3.14, HBA 5, HBD 1, PSA 77.04, QED 0.59
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1Cc1ccccc1C(F)(F)F)Cc1cc(F)c(F)cc1F
InChIKey: GESRRLSITZLOAD-NWGPWHLASA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 565.44, ALogP 4.82, HBA 5, HBD 1, PSA 77.04, QED 0.34
Compound (SMILES): C[C@@H]1c2nnc(C(F)(F)F)n2[C@H](C)CN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: YURKADDHYZPDMA-UAQRUVFQSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.37, ALogP 3.14, HBA 5, HBD 1, PSA 77.04, QED 0.59
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(F)c(F)cc1F
InChIKey: KSNXZZQZUKGOEL-FMBFNYOVSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 633.44, ALogP 5.84, HBA 5, HBD 1, PSA 77.04, QED 0.27
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)[C@@H]1Cc1ccc(F)cc1)Cc1cc(F)c(F)cc1F
InChIKey: AQVOYEKSNXXHIW-WSCVZUBPSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.43, ALogP 3.94, HBA 5, HBD 1, PSA 77.04, QED 0.4
Compound (SMILES): C[C@@H]1c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: QYXSQTCNDFEYSX-GHXDPTCOSA-N
Target: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Inhibition of prolidase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.34, ALogP 2.58, HBA 5, HBD 1, PSA 77.04, QED 0.61
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1C(O)c1ccc(F)cc1)Cc1cc(F)c(F)cc1F
InChIKey: VPONPEJJHCIOEY-RFLUNGCUSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 531.43, ALogP 3.43, HBA 6, HBD 2, PSA 97.27, QED 0.38
Compound (SMILES): CC1(C)CN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)Cc2nnc(C(F)(F)F)n21.Cl
InChIKey: XACMNTAHNROASM-HNCPQSOCSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.37, ALogP 2.75, HBA 5, HBD 1, PSA 77.04, QED 0.59
Compound (SMILES): C[C@H]1Cn2c(nnc2C(F)(F)F)CN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: LLJMVNGYTLVAMA-KXNXZCPBSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.35, ALogP 2.4, HBA 5, HBD 1, PSA 77.04, QED 0.61
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1CC(F)(F)F)Cc1cc(F)c(F)cc1F
InChIKey: FZMOJLAESPLYDO-DAPMCEHPSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 489.34, ALogP 3.51, HBA 5, HBD 1, PSA 77.04, QED 0.52
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1Cc1ccccn1)Cc1cc(F)c(F)cc1F
InChIKey: ZQLLFYQKYNSZTJ-VCJQCBJBSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 498.43, ALogP 3.2, HBA 6, HBD 1, PSA 89.93, QED 0.42
Compound (SMILES): C=CCC1c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: AMAHMSXRBHLIJI-IXCAENJASA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 447.38, ALogP 3.13, HBA 5, HBD 1, PSA 77.04, QED 0.42
Compound (SMILES): CN(C)C(=O)CC1c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: NSNXYLYKGIWDIN-IXCAENJASA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 492.42, ALogP 2.04, HBA 6, HBD 1, PSA 97.35, QED 0.49
Compound (SMILES): Cc1cccc(NC(=O)CSc2nnc([C@@H](N)Cc3c[nH]c4ccccc34)o2)c1C.Cl
InChIKey: BMMRHWOSSJELQZ-LMOVPXPDSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 421.53, ALogP 4.14, HBA 6, HBD 3, PSA 109.83, QED 0.39
Compound (SMILES): CC(C)NCC(O)c1ccc(O)c(O)c1.Cl
InChIKey: IROWCYIEJAOFOW-UHFFFAOYSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 211.26, ALogP 1.13, HBA 4, HBD 4, PSA 72.72, QED 0.56
Compound (SMILES): CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21.Cl
InChIKey: FBSMERQALIEGJT-UHFFFAOYSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 318.87, ALogP 4.89, HBA 3, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CCN(CC)CC(=O)Nc1c(C)cccc1C.Cl
InChIKey: IYBQHJMYDGVZRY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 234.34, ALogP 2.58, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H]1CCCN(C(=N)N)C1O.Cl
InChIKey: WULUWDXPFLMTFK-BFJZJBFFSA-N
Target: Plasminogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01177
Assay: Inhibitory concentration against plasmin.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 444.54, ALogP -0.48, HBA 5, HBD 5, PSA 151.85, QED 0.3
Compound (SMILES): Cl.O=C(OCCN1CCC(c2ccccc2)CC1)C1(c2ccc([N+](=O)[O-])cc2)CCCC1
InChIKey: RQQAHFSSIAWEPI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: The nitro derivative RLH-033 shows significant selectivity for the [3H]-(=)-PENT site over Dopamine receptor D2 in rat using [3H]SCH-23390 as radioligand
Measurement: Ki > 58000 nM (pChEMBL 4.236999988555908)
Descriptors: MW 422.53, ALogP 4.83, HBA 5, HBD 0, PSA 72.68, QED 0.36
Compound (SMILES): C#CCN(C)CCCOc1ccc(Cl)cc1Cl.Cl
InChIKey: BBAZDLONIUABKI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 272.18, ALogP 3.33, HBA 2, HBD 0, PSA 12.47, QED 0.58
Compound (SMILES): Cl.Clc1ccccc1CN1CCc2sccc2C1
InChIKey: MTKNGOHFNXIVOS-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 263.79, ALogP 3.96, HBA 2, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): C1CCC(/N=C(\NC23CC4CC(CC(C4)C2)C3)N2CCOCC2)CC1.Cl
InChIKey: FZALCKUJYZCDOX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 345.53, ALogP 3.57, HBA 2, HBD 1, PSA 36.86, QED 0.61
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1C2CC3CN(C2)CC31.Cl
InChIKey: DHGXYMAJZPNYQQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Compound was tested for inhibitory activity against Muscarinic acetylcholine receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.81, ALogP 1.61, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): CSc1ccccc1NCC1=NCCN1.Cl
InChIKey: OGDPWAJDPLTWOW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist potency at Alpha-1A adrenoceptors assayed in rat-1 fibroblasts expressing human Alpha-1A
Measurement: EC50 = 4.571 nM (pChEMBL 8.34000015258789)
Descriptors: MW 221.33, ALogP 1.82, HBA 4, HBD 2, PSA 36.42, QED 0.76
Compound (SMILES): CN1C2CCC1CC(OC(c1ccccc1)c1ccc(Cl)cc1)C2.Cl
InChIKey: FXKCQWIUITUJFU-UHFFFAOYSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 341.88, ALogP 5.07, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CCSc1ccccc1NCC1=NCCN1.Cl
InChIKey: JKURLTYDYMJPLW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist potency at Alpha-1 adrenergic receptor assayed in rat-1 fibroblasts expressing human Alpha-1 adrenergic receptor
Measurement: EC50 = 3.388 nM (pChEMBL 8.470000267028809)
Descriptors: MW 235.36, ALogP 2.21, HBA 4, HBD 2, PSA 36.42, QED 0.77
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccnc(OCc3ncccn3)c2c(=O)n1Cc1ccnc(C)c1.Cl
InChIKey: RBJCBXAXUHCWBR-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 583.6, ALogP 4, HBA 12, HBD 0, PSA 136.78, QED 0.22
Compound (SMILES): Cl.c1ccc(C2=NC[C@H](CN3CCN(c4ccccc4)CC3)N2)cc1
InChIKey: XWQNGPJBPLHHIO-GMUIIQOCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro for its ability to displace [3H]- spiperone from cloned human Dopamine receptor D2L expressed in CHO cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 320.44, ALogP 2.23, HBA 4, HBD 1, PSA 30.87, QED 0.94
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.Cl
InChIKey: REOYOKXLUFHOBV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Potency at human CB1 receptor in a [35S]GTP-gamma-S functional assay
Measurement: EC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 463.8, ALogP 5.94, HBA 4, HBD 1, PSA 50.16, QED 0.52
Compound (SMILES): Cl.Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1
InChIKey: NFKPPSNTQMFDIW-KQGICBIGSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 404.5, ALogP 5.39, HBA 2, HBD 0, PSA 6.48, QED 0.54
Compound (SMILES): CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.Cl
InChIKey: RIULCFSTKRDHBX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 407.51, ALogP 4.95, HBA 4, HBD 0, PSA 9.72, QED 0.71
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCCCN1C(=O)c1ccccc1)Cc1cc(F)c(F)cc1F
InChIKey: LTALNRXMONGPGY-PKLMIRHRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 405.42, ALogP 3.04, HBA 3, HBD 1, PSA 66.64, QED 0.78
Compound (SMILES): Cl.NCCC[C@](N)(C(=O)O)C(F)F
InChIKey: VKDGNNYJFSHYKD-FYZOBXCZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 182.17, ALogP -0.23, HBA 3, HBD 3, PSA 89.34, QED 0.55
Compound (SMILES): Br.CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1
InChIKey: SGZRQMALQBXAIQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 303.36, ALogP 2.06, HBA 5, HBD 5, PSA 92.95, QED 0.56
Compound (SMILES): COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O.Cl
InChIKey: PIPZGJSEDRMUAW-VJDCAHTMSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.45, ALogP 2.65, HBA 4, HBD 2, PSA 65.56, QED 0.77
Compound (SMILES): CC1c2nnc(C(F)(F)F)n2C(C)CN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: YURKADDHYZPDMA-CSUQSBBVSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.37, ALogP 3.14, HBA 5, HBD 1, PSA 77.04, QED 0.59
Compound (SMILES): C[C@@H]1c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: QYXSQTCNDFEYSX-GHXDPTCOSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.34, ALogP 2.58, HBA 5, HBD 1, PSA 77.04, QED 0.61
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1C(O)c1ccc(F)cc1)Cc1cc(F)c(F)cc1F
InChIKey: VPONPEJJHCIOEY-RFLUNGCUSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 531.43, ALogP 3.43, HBA 6, HBD 2, PSA 97.27, QED 0.38
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1CC(F)(F)F)Cc1cc(F)c(F)cc1F
InChIKey: FZMOJLAESPLYDO-DAPMCEHPSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 489.34, ALogP 3.51, HBA 5, HBD 1, PSA 77.04, QED 0.52
Compound (SMILES): C=CCC1c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: AMAHMSXRBHLIJI-IXCAENJASA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 447.38, ALogP 3.13, HBA 5, HBD 1, PSA 77.04, QED 0.42
Compound (SMILES): CC(C)NCC(O)c1ccc(O)c(O)c1.Cl
InChIKey: IROWCYIEJAOFOW-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 211.26, ALogP 1.13, HBA 4, HBD 4, PSA 72.72, QED 0.56
Compound (SMILES): CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21.Cl
InChIKey: FBSMERQALIEGJT-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 42561.5 nM (pChEMBL 4.369999885559082)
Descriptors: MW 318.87, ALogP 4.89, HBA 3, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): Cl.O=C(OCCN1CCC(c2ccccc2)CC1)C1(c2ccc([N+](=O)[O-])cc2)CCCC1
InChIKey: RQQAHFSSIAWEPI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: The nitro derivative RLH-033 shows significant selectivity for the [3H]-(=)-PENT site over dopamine 2 in rat using [3H]SCH-23390 as radioligand
Measurement: Ki > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 422.53, ALogP 4.83, HBA 5, HBD 0, PSA 72.68, QED 0.36
Compound (SMILES): C#CCN(C)CCCOc1ccc(Cl)cc1Cl.Cl
InChIKey: BBAZDLONIUABKI-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 272.18, ALogP 3.33, HBA 2, HBD 0, PSA 12.47, QED 0.58
Compound (SMILES): Cl.Clc1ccccc1CN1CCc2sccc2C1
InChIKey: MTKNGOHFNXIVOS-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 263.79, ALogP 3.96, HBA 2, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): C1CCC(/N=C(\NC23CC4CC(CC(C4)C2)C3)N2CCOCC2)CC1.Cl
InChIKey: FZALCKUJYZCDOX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 345.53, ALogP 3.57, HBA 2, HBD 1, PSA 36.86, QED 0.61
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1C2CC3CN(C2)CC31.Cl
InChIKey: DHGXYMAJZPNYQQ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Compound was tested for inhibitory activity against Tachykinin receptor 1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.81, ALogP 1.61, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): CSc1ccccc1NCC1=NCCN1.Cl
InChIKey: OGDPWAJDPLTWOW-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonist potency at alpha-1b adrenoceptors assayed in rat-1 fibroblasts expressing human alpha-1b
Measurement: EC50 = 2.188 nM (pChEMBL 8.65999984741211)
Descriptors: MW 221.33, ALogP 1.82, HBA 4, HBD 2, PSA 36.42, QED 0.76
Compound (SMILES): CN1C2CCC1CC(OC(c1ccccc1)c1ccc(Cl)cc1)C2.Cl
InChIKey: FXKCQWIUITUJFU-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 341.88, ALogP 5.07, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CCSc1ccccc1NCC1=NCCN1.Cl
InChIKey: JKURLTYDYMJPLW-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonist potency at Alpha-1B adrenergic receptor expressed in rat-1 fibroblasts
Measurement: EC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 235.36, ALogP 2.21, HBA 4, HBD 2, PSA 36.42, QED 0.77
Compound (SMILES): Cl.c1ccc(C2=NC[C@H](CN3CCN(c4ccccc4)CC3)N2)cc1
InChIKey: XWQNGPJBPLHHIO-GMUIIQOCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro for its ability to displace [3H]- spiperone from cloned human dopamine D2 short receptor expressed in CHO cells
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 320.44, ALogP 2.23, HBA 4, HBD 1, PSA 30.87, QED 0.94
Compound (SMILES): Br.NC1Cc2cc(O)c(O)cc2C(c2ccccc2)C1
InChIKey: IFTQXCVDKYKVJW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 from rat striatal homogenates using [3H]YM-09151-2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 2.5, HBA 3, HBD 3, PSA 66.48, QED 0.69
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.Cl
InChIKey: REOYOKXLUFHOBV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from CB1 receptor in rat cerebellum
Measurement: Ki = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 463.8, ALogP 5.94, HBA 4, HBD 1, PSA 50.16, QED 0.52
Compound (SMILES): Cl.Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1
InChIKey: NFKPPSNTQMFDIW-KQGICBIGSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  5620 nM (pChEMBL 5.25)
Descriptors: MW 404.5, ALogP 5.39, HBA 2, HBD 0, PSA 6.48, QED 0.54
Compound (SMILES): CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.Cl
InChIKey: RIULCFSTKRDHBX-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 23934.1 nM (pChEMBL 4.619999885559082)
Descriptors: MW 407.51, ALogP 4.95, HBA 4, HBD 0, PSA 9.72, QED 0.71
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCCCN1C(=O)c1ccccc1)Cc1cc(F)c(F)cc1F
InChIKey: LTALNRXMONGPGY-PKLMIRHRSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 405.42, ALogP 3.04, HBA 3, HBD 1, PSA 66.64, QED 0.78
Compound (SMILES): Cl.NCCC[C@](N)(C(=O)O)C(F)F
InChIKey: VKDGNNYJFSHYKD-FYZOBXCZSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 182.17, ALogP -0.23, HBA 3, HBD 3, PSA 89.34, QED 0.55
Compound (SMILES): Br.CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1
InChIKey: SGZRQMALQBXAIQ-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) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: IC50  0.294 nM (pChEMBL 9.531999588012695)
Descriptors: MW 303.36, ALogP 2.06, HBA 5, HBD 5, PSA 92.95, QED 0.56
Compound (SMILES): CC1c2nnc(C(F)(F)F)n2C(C)CN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: YURKADDHYZPDMA-CSUQSBBVSA-N
Target: Xaa-Pro aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQW7
Assay: Inhibition of amino peptidase P
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.37, ALogP 3.14, HBA 5, HBD 1, PSA 77.04, QED 0.59
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1Cc1ccccc1C(F)(F)F)Cc1cc(F)c(F)cc1F
InChIKey: GESRRLSITZLOAD-NWGPWHLASA-N
Target: Xaa-Pro aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQW7
Assay: Inhibition of amino peptidase P
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 565.44, ALogP 4.82, HBA 5, HBD 1, PSA 77.04, QED 0.34
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(F)c(F)cc1F
InChIKey: KSNXZZQZUKGOEL-FMBFNYOVSA-N
Target: Xaa-Pro aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQW7
Assay: Inhibition of amino peptidase P
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 633.44, ALogP 5.84, HBA 5, HBD 1, PSA 77.04, QED 0.27
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1C(O)c1ccc(F)cc1)Cc1cc(F)c(F)cc1F
InChIKey: VPONPEJJHCIOEY-RFLUNGCUSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 628 nM (pChEMBL 6.199999809265137)
Descriptors: MW 531.43, ALogP 3.43, HBA 6, HBD 2, PSA 97.27, QED 0.38
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1CC(F)(F)F)Cc1cc(F)c(F)cc1F
InChIKey: FZMOJLAESPLYDO-DAPMCEHPSA-N
Target: Xaa-Pro aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQW7
Assay: Inhibition of amino peptidase P
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.34, ALogP 3.51, HBA 5, HBD 1, PSA 77.04, QED 0.52
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1Cc1ccccn1)Cc1cc(F)c(F)cc1F
InChIKey: ZQLLFYQKYNSZTJ-VCJQCBJBSA-N
Target: Xaa-Pro aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQW7
Assay: Inhibition of amino peptidase P
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.43, ALogP 3.2, HBA 6, HBD 1, PSA 89.93, QED 0.42
Compound (SMILES): C=CCC1c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: AMAHMSXRBHLIJI-IXCAENJASA-N
Target: Xaa-Pro aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQW7
Assay: Inhibition of amino peptidase P
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.38, ALogP 3.13, HBA 5, HBD 1, PSA 77.04, QED 0.42
Compound (SMILES): CN(C)C(=O)CC1c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: NSNXYLYKGIWDIN-IXCAENJASA-N
Target: Xaa-Pro aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQW7
Assay: Inhibition of amino peptidase P
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.42, ALogP 2.04, HBA 6, HBD 1, PSA 97.35, QED 0.49
Compound (SMILES): CC(C)NCC(O)c1ccc(O)c(O)c1.Cl
InChIKey: IROWCYIEJAOFOW-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 75686.3 nM (pChEMBL 4.119999885559082)
Descriptors: MW 211.26, ALogP 1.13, HBA 4, HBD 4, PSA 72.72, QED 0.56
Compound (SMILES): CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21.Cl
InChIKey: FBSMERQALIEGJT-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 318.87, ALogP 4.89, HBA 3, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): C#CCN(C)CCCOc1ccc(Cl)cc1Cl.Cl
InChIKey: BBAZDLONIUABKI-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 272.18, ALogP 3.33, HBA 2, HBD 0, PSA 12.47, QED 0.58
Compound (SMILES): Cl.Clc1ccccc1CN1CCc2sccc2C1
InChIKey: MTKNGOHFNXIVOS-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 = 35397.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 263.79, ALogP 3.96, HBA 2, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): C1CCC(/N=C(\NC23CC4CC(CC(C4)C2)C3)N2CCOCC2)CC1.Cl
InChIKey: FZALCKUJYZCDOX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 345.53, ALogP 3.57, HBA 2, HBD 1, PSA 36.86, QED 0.61
Compound (SMILES): CSc1ccccc1NCC1=NCCN1.Cl
InChIKey: OGDPWAJDPLTWOW-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonist potency at Alpha-1D adrenergic receptor assayed in rat-1 fibroblasts
Measurement: EC50 = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 221.33, ALogP 1.82, HBA 4, HBD 2, PSA 36.42, QED 0.76
Compound (SMILES): CN1C2CCC1CC(OC(c1ccccc1)c1ccc(Cl)cc1)C2.Cl
InChIKey: FXKCQWIUITUJFU-UHFFFAOYSA-N
Target: Geminin (SINGLE PROTEIN), Homo sapiens
UniProt: O75496
Assay: PUBCHEM_BIOASSAY: Validation screen for small molecules that induce DNA re-replication in MCF 10A normal breast cells. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 341.88, ALogP 5.07, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CCSc1ccccc1NCC1=NCCN1.Cl
InChIKey: JKURLTYDYMJPLW-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonist potency at Alpha-1D adrenergic receptor assayed in rat-1 fibroblasts expressing human Alpha-1D adrenergic receptor
Measurement: EC50 = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 235.36, ALogP 2.21, HBA 4, HBD 2, PSA 36.42, QED 0.77
Compound (SMILES): Cl.c1ccc(C2=NC[C@H](CN3CCN(c4ccccc4)CC3)N2)cc1
InChIKey: XWQNGPJBPLHHIO-GMUIIQOCSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 320.44, ALogP 2.23, HBA 4, HBD 1, PSA 30.87, QED 0.94
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.Cl
InChIKey: REOYOKXLUFHOBV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor (unknown origin) expressed in CHO cells up to 10 uM incubated for 10 mins prior to CP55940 addition by calcium mobilization assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 463.8, ALogP 5.94, HBA 4, HBD 1, PSA 50.16, QED 0.52
Compound (SMILES): Cl.Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1
InChIKey: NFKPPSNTQMFDIW-KQGICBIGSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 404.5, ALogP 5.39, HBA 2, HBD 0, PSA 6.48, QED 0.54
Compound (SMILES): CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.Cl
InChIKey: RIULCFSTKRDHBX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 407.51, ALogP 4.95, HBA 4, HBD 0, PSA 9.72, QED 0.71
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCCCN1C(=O)c1ccccc1)Cc1cc(F)c(F)cc1F
InChIKey: LTALNRXMONGPGY-PKLMIRHRSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 405.42, ALogP 3.04, HBA 3, HBD 1, PSA 66.64, QED 0.78
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1C(O)c1ccc(F)cc1)Cc1cc(F)c(F)cc1F
InChIKey: VPONPEJJHCIOEY-RFLUNGCUSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 531.43, ALogP 3.43, HBA 6, HBD 2, PSA 97.27, QED 0.38
Compound (SMILES): CC(C)NCC(O)c1ccc(O)c(O)c1.Cl
InChIKey: IROWCYIEJAOFOW-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 84921.4 nM (pChEMBL 4.070000171661377)
Descriptors: MW 211.26, ALogP 1.13, HBA 4, HBD 4, PSA 72.72, QED 0.56
Compound (SMILES): CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21.Cl
InChIKey: FBSMERQALIEGJT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 318.87, ALogP 4.89, HBA 3, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): C#CCN(C)CCCOc1ccc(Cl)cc1Cl.Cl
InChIKey: BBAZDLONIUABKI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 272.18, ALogP 3.33, HBA 2, HBD 0, PSA 12.47, QED 0.58
Compound (SMILES): Cl.Clc1ccccc1CN1CCc2sccc2C1
InChIKey: MTKNGOHFNXIVOS-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 263.79, ALogP 3.96, HBA 2, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): C1CCC(/N=C(\NC23CC4CC(CC(C4)C2)C3)N2CCOCC2)CC1.Cl
InChIKey: FZALCKUJYZCDOX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 345.53, ALogP 3.57, HBA 2, HBD 1, PSA 36.86, QED 0.61
Compound (SMILES): CSc1ccccc1NCC1=NCCN1.Cl
InChIKey: OGDPWAJDPLTWOW-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist potency at Alpha-2A adrenergic receptor assayed in CHO cells expressing human alpha 2a
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 221.33, ALogP 1.82, HBA 4, HBD 2, PSA 36.42, QED 0.76
Compound (SMILES): CCSc1ccccc1NCC1=NCCN1.Cl
InChIKey: JKURLTYDYMJPLW-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist potency at Alpha-2A adrenergic receptor expressed in CHO cells
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 235.36, ALogP 2.21, HBA 4, HBD 2, PSA 36.42, QED 0.77
Compound (SMILES): Cl.c1ccc(C2=NC[C@H](CN3CCN(c4ccccc4)CC3)N2)cc1
InChIKey: XWQNGPJBPLHHIO-GMUIIQOCSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro for its ability to displace [3H]- spiperone from cloned human Dopamine receptor D4 expressed in CHO cells; High binding affinity
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 320.44, ALogP 2.23, HBA 4, HBD 1, PSA 30.87, QED 0.94
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.Cl
InChIKey: REOYOKXLUFHOBV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at CB2 receptor (unknown origin) expressed in CHO cells up to 10 uM incubated for 10 mins prior to CP55940 addition by calcium mobilization assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 463.8, ALogP 5.94, HBA 4, HBD 1, PSA 50.16, QED 0.52
Compound (SMILES): Cl.Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1
InChIKey: NFKPPSNTQMFDIW-KQGICBIGSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 404.5, ALogP 5.39, HBA 2, HBD 0, PSA 6.48, QED 0.54
Compound (SMILES): CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.Cl
InChIKey: RIULCFSTKRDHBX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 407.51, ALogP 4.95, HBA 4, HBD 0, PSA 9.72, QED 0.71
Compound (SMILES): CC1c2nnc(C(F)(F)F)n2C(C)CN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: YURKADDHYZPDMA-CSUQSBBVSA-N
Target: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Inhibition of prolidase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.37, ALogP 3.14, HBA 5, HBD 1, PSA 77.04, QED 0.59
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1Cc1ccccc1C(F)(F)F)Cc1cc(F)c(F)cc1F
InChIKey: GESRRLSITZLOAD-NWGPWHLASA-N
Target: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Inhibition of prolidase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 565.44, ALogP 4.82, HBA 5, HBD 1, PSA 77.04, QED 0.34
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(F)c(F)cc1F
InChIKey: KSNXZZQZUKGOEL-FMBFNYOVSA-N
Target: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Inhibition of prolidase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 633.44, ALogP 5.84, HBA 5, HBD 1, PSA 77.04, QED 0.27
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1C(O)c1ccc(F)cc1)Cc1cc(F)c(F)cc1F
InChIKey: VPONPEJJHCIOEY-RFLUNGCUSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 531.43, ALogP 3.43, HBA 6, HBD 2, PSA 97.27, QED 0.38
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1CC(F)(F)F)Cc1cc(F)c(F)cc1F
InChIKey: FZMOJLAESPLYDO-DAPMCEHPSA-N
Target: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Inhibition of prolidase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.34, ALogP 3.51, HBA 5, HBD 1, PSA 77.04, QED 0.52
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1Cc1ccccn1)Cc1cc(F)c(F)cc1F
InChIKey: ZQLLFYQKYNSZTJ-VCJQCBJBSA-N
Target: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Inhibition of prolidase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.43, ALogP 3.2, HBA 6, HBD 1, PSA 89.93, QED 0.42
Compound (SMILES): C=CCC1c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: AMAHMSXRBHLIJI-IXCAENJASA-N
Target: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Inhibition of prolidase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.38, ALogP 3.13, HBA 5, HBD 1, PSA 77.04, QED 0.42
Compound (SMILES): CN(C)C(=O)CC1c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: NSNXYLYKGIWDIN-IXCAENJASA-N
Target: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Inhibition of prolidase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.42, ALogP 2.04, HBA 6, HBD 1, PSA 97.35, QED 0.49
Compound (SMILES): CC(C)NCC(O)c1ccc(O)c(O)c1.Cl
InChIKey: IROWCYIEJAOFOW-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 = 100 nM (pChEMBL 7)
Descriptors: MW 211.26, ALogP 1.13, HBA 4, HBD 4, PSA 72.72, QED 0.56
Compound (SMILES): CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21.Cl
InChIKey: FBSMERQALIEGJT-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 318.87, ALogP 4.89, HBA 3, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): C1CCC(/N=C(\NC23CC4CC(CC(C4)C2)C3)N2CCOCC2)CC1.Cl
InChIKey: FZALCKUJYZCDOX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 345.53, ALogP 3.57, HBA 2, HBD 1, PSA 36.86, QED 0.61
Compound (SMILES): CSc1ccccc1NCC1=NCCN1.Cl
InChIKey: OGDPWAJDPLTWOW-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist potency at Alpha-2C adrenergic receptor expressed in CHO cells
Measurement: EC50 = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 221.33, ALogP 1.82, HBA 4, HBD 2, PSA 36.42, QED 0.76
Compound (SMILES): CCSc1ccccc1NCC1=NCCN1.Cl
InChIKey: JKURLTYDYMJPLW-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist potency at Alpha-2C adrenergic receptor assayed in CHO cells expressing human Alpha-2C adrenergic receptor
Measurement: EC50 = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 235.36, ALogP 2.21, HBA 4, HBD 2, PSA 36.42, QED 0.77
Compound (SMILES): Cl.c1ccc(C2=NC[C@H](CN3CCN(c4ccccc4)CC3)N2)cc1
InChIKey: XWQNGPJBPLHHIO-GMUIIQOCSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro for its ability to displace [3H]- spiperone from cloned human Dopamine receptor D4 expressed in CHO cells; Low binding affinity
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 320.44, ALogP 2.23, HBA 4, HBD 1, PSA 30.87, QED 0.94
Compound (SMILES): Cl.Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1
InChIKey: NFKPPSNTQMFDIW-KQGICBIGSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 404.5, ALogP 5.39, HBA 2, HBD 0, PSA 6.48, QED 0.54
Compound (SMILES): CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.Cl
InChIKey: RIULCFSTKRDHBX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 407.51, ALogP 4.95, HBA 4, HBD 0, PSA 9.72, QED 0.71
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1C(O)c1ccc(F)cc1)Cc1cc(F)c(F)cc1F
InChIKey: VPONPEJJHCIOEY-RFLUNGCUSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 531.43, ALogP 3.43, HBA 6, HBD 2, PSA 97.27, QED 0.38
Compound (SMILES): CC(C)NCC(O)c1ccc(O)c(O)c1.Cl
InChIKey: IROWCYIEJAOFOW-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase A (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00883
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Rabbit FBPA Selectivity. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 211.26, ALogP 1.13, HBA 4, HBD 4, PSA 72.72, QED 0.56
Compound (SMILES): CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21.Cl
InChIKey: FBSMERQALIEGJT-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 318.87, ALogP 4.89, HBA 3, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): C1CCC(/N=C(\NC23CC4CC(CC(C4)C2)C3)N2CCOCC2)CC1.Cl
InChIKey: FZALCKUJYZCDOX-UHFFFAOYSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 345.53, ALogP 3.57, HBA 2, HBD 1, PSA 36.86, QED 0.61