lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)N(c1ccccc1)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(-c2ccccc2)c1
InChIKey: VKICSHONDTWPQK-MPQUPPDSSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 687.78, ALogP 6.96, HBA 5, HBD 3, PSA 98.74, QED 0.12
Compound (SMILES): CS(=O)(=O)N(c1ccccc1)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N2CCCC2=O)c1
InChIKey: OCHDDAGWDCOFQM-JHOUSYSJSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 694.78, ALogP 5.42, HBA 6, HBD 3, PSA 119.05, QED 0.17
Compound (SMILES): CCS(=O)(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N(c2ccccc2)S(C)(=O)=O)c1
InChIKey: JDPTZHWBCXFTAC-AJQTZOPKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 703.81, ALogP 5.09, HBA 7, HBD 3, PSA 132.88, QED 0.17
Compound (SMILES): COc1cnc(-c2ccc(Cn3c(CC(C)(C)C(=O)[O-])c(SC(C)(C)C)c4cc(OCc5ccc(C)cn5)ccc43)cc2)nc1.[Na+]
InChIKey: UFKVTMVFNCOIKU-UHFFFAOYSA-M
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 624.81, ALogP 7.98, HBA 8, HBD 1, PSA 99.36, QED 0.15
Compound (SMILES): CC(C)CCCC(C)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(N(c2ccccc2)S(C)(=O)=O)c1
InChIKey: HUCKKBDXVQDXSC-DFCNTKNDSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 565.78, ALogP 5.29, HBA 5, HBD 3, PSA 98.74, QED 0.23
Compound (SMILES): CS(=O)(=O)N(c1ccccc1)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CCCCC2)c1
InChIKey: FEOZKBJQAROHID-URLMMPGGSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 535.71, ALogP 4.41, HBA 5, HBD 3, PSA 98.74, QED 0.34
Compound (SMILES): CS(=O)(=O)N(c1ccccc1)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)c1
InChIKey: XVLOVTVVPKSUGV-IZZNHLLZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 9550 nM (pChEMBL 5.019999980926514)
Descriptors: MW 493.63, ALogP 3.24, HBA 5, HBD 3, PSA 98.74, QED 0.38
Compound (SMILES): CS(=O)(=O)N(c1ccccc1)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(C2CCCC2)c1
InChIKey: HGSCTPUCDDAAQZ-OIDHKYIRSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 679.81, ALogP 6.95, HBA 5, HBD 3, PSA 98.74, QED 0.14
Compound (SMILES): O=C(Cn1nc(C2CCCCC2)cc(Cc2ccco2)c1=O)NC1Cc2ccccc2C1
InChIKey: RPQHJWKLRRXKIS-UHFFFAOYSA-N
Target: Acetylcholine receptor subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P02708
Assay: Antagonist activity at human alpha1 nAChR in human TE671 cells
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 431.54, ALogP 3.76, HBA 5, HBD 1, PSA 77.13, QED 0.64
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(S(F)(F)(F)(F)F)cc3)C2)n1C
InChIKey: HPGPGSLIDVUPKR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at dopamine D3 receptor assessed as inhibition of dopamine-induced [35S]GTPgammaS binding by FLIPR assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 521.58, ALogP 6.19, HBA 7, HBD 0, PSA 59.98, QED 0.2
Compound (SMILES): O=C(Nc1cc(F)cc(F)c1)N1CCC2(CC1)CN(c1ccc(F)c(Cl)c1)C2c1ccccn1
InChIKey: KRDJNRGBYOKCJA-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human CaV3.2 expressed in HEK293 cells at -100 mV membrane potential by whole cell path clamp method
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 486.93, ALogP 6.03, HBA 3, HBD 1, PSA 48.47, QED 0.49
Compound (SMILES): O=C(Nc1cc(F)cc(F)c1)N1CCC2(CC1)C(=O)N(c1ccc(F)c(Cl)c1)C2c1ccccn1
InChIKey: IWYVKGJZWVPVBK-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human CaV3.2 expressed in HEK293 cells at -100 mV membrane potential by whole cell path clamp method
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 500.91, ALogP 5.55, HBA 3, HBD 1, PSA 65.54, QED 0.48
Compound (SMILES): O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12
InChIKey: VDNLFJGJEQUWRB-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 973.67, ALogP 9, HBA 4, HBD 2, PSA 87.74, QED 0.09
Compound (SMILES): Nc1cccc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)c1
InChIKey: LQUCSXOZWDCBQC-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P62873
Assay: Inhibition of biotinylated Gbeta1gamma2 (unknown origin)-mediated PI3Kgamma activation incubated for 16 hrs
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 409.42, ALogP 2.62, HBA 7, HBD 4, PSA 152.58, QED 0.3
Compound (SMILES): COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIKey: UUROSJLZNDSXRF-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PubChem BioAssay. HTS using DiI-HDL to assay lipid transfer in ldlA[SR-BI] cells Measured in Cell-Based System Using Plate Reader - 2085-01_Inhibitor_Dose_DryPowder_Activity_Set9. (Class of assay: confirmatory) 
Measurement: AC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 583.71, ALogP 4.05, HBA 8, HBD 2, PSA 123.27, QED 0.27
Compound (SMILES): Clc1ccc(C(c2ccc(Cl)cc2)[n+]2ccn(CC(OCc3ccc(Cl)cc3Cl)c3ccc(Cl)cc3Cl)c2)cc1.[Cl-]
InChIKey: YGEIMSMISRCBFF-UHFFFAOYSA-M
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 652.26, ALogP 10.29, HBA 2, HBD 0, PSA 18.04, QED 0.15
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4ccnc(N)n4)ccc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: CXJOVIBONXRCNI-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 by SPA assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 524.53, ALogP 5.38, HBA 8, HBD 2, PSA 121.94, QED 0.31
Compound (SMILES): COc1ccccc1-c1cn2c(-c3ccc(Cl)cc3Cl)c(CN)c(C)nc2n1
InChIKey: AXPSSBPJXIUGGG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 after 15 mins by para-nitroaniline release assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 413.31, ALogP 5.15, HBA 5, HBD 1, PSA 65.44, QED 0.5
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4cc(-c5cc(=O)c6c(O)cc(O)cc6o5)ccc4OC)c3o2)cc1
InChIKey: HUOOMAOYXQFIDQ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human amyloid beta (1 to 40) assessed as reduction in aggregation measured after 24 hrs by ThT fluorescence assay
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 566.52, ALogP 5.74, HBA 10, HBD 4, PSA 159.8, QED 0.2
Compound (SMILES): CN1CCN(c2ccc(Nc3ccnc4ccc(-c5ccc(Cl)cc5)cc34)cc2)CC1
InChIKey: CQERPSZQVAXWHF-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Noncompetitive inhibition of MK2 ATP-binding site
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 428.97, ALogP 6.05, HBA 4, HBD 1, PSA 31.4, QED 0.43
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4ccnc(N5CCN(C)CC5)c4)ccc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: OWRZQDDNDUUITK-LJQANCHMSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 by SPA assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 606.67, ALogP 6.16, HBA 8, HBD 1, PSA 89.51, QED 0.24
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4ccnc(N5CCOCC5)c4)ccc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: XAEATFZFGRMBDN-GOSISDBHSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 by SPA assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 593.63, ALogP 6.24, HBA 8, HBD 1, PSA 95.5, QED 0.24
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4ccnc(NCCN(C)C)c4)ccc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: RTYHQIZCRYJKBV-GOSISDBHSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 by SPA assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 594.66, ALogP 6.38, HBA 8, HBD 2, PSA 98.3, QED 0.19
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4ccnc(NC5CCN(C)CC5)c4)ccc32)sc1C(N)=O)c1ccccc1Cl
InChIKey: VZQLEKQMCOAWNB-LJQANCHMSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 by SPA assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 587.15, ALogP 6.55, HBA 8, HBD 2, PSA 98.3, QED 0.21
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4ccc(NC5CCN(C)CC5)nc4)ccc32)sc1C(N)=O)c1ccccc1Cl
InChIKey: VPGSHWKKZVAVBK-LJQANCHMSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 by SPA assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 587.15, ALogP 6.55, HBA 8, HBD 2, PSA 98.3, QED 0.21
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c(O)cc(O)c12
InChIKey: LADPNODMUXOPRG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Competitive inhibition of human recombinant PTP1B using p-NPP as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins by Lineweaver-Burk/Dixon plot analysis
Measurement: Ki = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 538.46, ALogP 5.13, HBA 10, HBD 6, PSA 181.8, QED 0.18
Compound (SMILES): O=S(=O)([O-])O[C@@H](CO)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: SOWRVDSZMRPKRG-YRPOCYRVSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat sucrase
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 334.37, ALogP -4.1, HBA 9, HBD 5, PSA 167.58, QED 0.18
Compound (SMILES): Cn1cnc2c(C#N)nc(-c3ccc(OCc4ccccn4)c(C(F)(F)F)c3)cc21
InChIKey: WBECLMOTYUIPIS-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Mus musculus
UniProt: O70370
Assay: Inhibition of mouse cathepsin S by fluorescence assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 409.37, ALogP 4.5, HBA 6, HBD 0, PSA 76.62, QED 0.5
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4cnn(CCN5CCN(C)CC5)c4)ccc32)sc1C(N)=O)c1ccccc1Cl
InChIKey: NXOJBDCDDRAJDO-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 by SPA assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 590.15, ALogP 5.09, HBA 9, HBD 1, PSA 94.44, QED 0.26
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4cnn(CCCN(C)C)c4)ccc32)sc1C(N)=O)c1ccccc1Cl
InChIKey: WAMWLVAINQIUBS-GOSISDBHSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 by SPA assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 549.1, ALogP 5.79, HBA 8, HBD 1, PSA 91.2, QED 0.24
Compound (SMILES): CCN1CCN(CCCn2cc(-c3ccc4c(c3)ncn4-c3cc(O[C@H](C)c4ccccc4Cl)c(C(N)=O)s3)cn2)CC1
InChIKey: XWUCTSMJFVUKTR-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 by SPA assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 618.21, ALogP 5.87, HBA 9, HBD 1, PSA 94.44, QED 0.2
Compound (SMILES): O=S(=O)([O-])OC[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: WBUXSJSEIMPRAS-KETUFZKJSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat small intestinal maltase after 30 mins
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 304.34, ALogP -3.46, HBA 8, HBD 4, PSA 147.35, QED 0.22
Compound (SMILES): Cn1cnc2c(C#N)nc(-c3ccc(OCCC4CCNCC4)c(C(F)(F)F)c3)cc21
InChIKey: PBHZOHMBRYRIGB-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.45, ALogP 4.29, HBA 6, HBD 1, PSA 75.76, QED 0.65
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)C23CC4CC(CC(C4)C2)C3)s1
InChIKey: NBKDQESIWDNDOT-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase 4 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 342.45, ALogP 1.34, HBA 6, HBD 2, PSA 115.04, QED 0.8
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CC23CC4CC(CC(C4)C2)C3)s1
InChIKey: PBFBMBQOJPVXHB-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant carbonic anhydrase 5a after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 356.47, ALogP 1.73, HBA 6, HBD 2, PSA 115.04, QED 0.8
Compound (SMILES): CC(C)C(=O)N1C[C@@H]2[C@H](CNc3nc(-c4ccccn4)cs3)[C@@H]2C1
InChIKey: FJZCUFZZQCWLDG-BTTYYORXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 >= 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 342.47, ALogP 2.98, HBA 5, HBD 1, PSA 58.12, QED 0.91
Compound (SMILES): CN(C)CCCOc1ccc(-c2cc3c(ncn3C)c(C#N)n2)cc1C(F)(F)F
InChIKey: CZLJABZJYZVKFX-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Mus musculus
UniProt: O70370
Assay: Inhibition of mouse cathepsin S by fluorescence assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 403.41, ALogP 3.86, HBA 6, HBD 0, PSA 66.97, QED 0.59
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(N(C)Cc2ccc(C(=O)O)cc2)c(C(F)(F)F)n1
InChIKey: LLIRGSLYYCOZDJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha-LBD expressed in HEK293 cells assessed as Gal4-DBD interaction by cellular mammalian one hybrid assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 594.42, ALogP 8.1, HBA 6, HBD 1, PSA 88.69, QED 0.21
Compound (SMILES): CCN1CCN(CCCOc2ccc(-c3cc4c(ncn4C)c(C#N)n3)cc2C(F)(F)F)CC1
InChIKey: WRILSUPEKWTWKI-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Mus musculus
UniProt: O70370
Assay: Inhibition of mouse cathepsin S by fluorescence assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 472.52, ALogP 3.93, HBA 7, HBD 0, PSA 70.21, QED 0.49
Compound (SMILES): COc1ccc(OC)c(C2CCN(Cc3cnn(-c4ccccc4F)c3C)C2)c1
InChIKey: QMCLIYXZDAYHLF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5HT2B receptor
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 395.48, ALogP 4.33, HBA 5, HBD 0, PSA 39.52, QED 0.62
Compound (SMILES): COc1cccc(F)c1OC1CN(Cc2cnn(-c3ccccc3)c2C)C1
InChIKey: GDTMZQXBYNLZHY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to dopamine D4 receptor
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 367.42, ALogP 3.59, HBA 5, HBD 0, PSA 39.52, QED 0.67
Compound (SMILES): CN(Cc1cccc(C(=O)O)c1)c1ccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)nc1C(F)(F)F
InChIKey: ZXYUQEKGVUJPEO-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human full length FXR transfected in HEK293 cells coexpressing pTRexDest/pGL2promotor assessed as luciferase activity by direct reporter cellular assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 592.4, ALogP 7.85, HBA 6, HBD 1, PSA 88.69, QED 0.21
Compound (SMILES): CN(Cc1ccc(C(=O)O)cc1)c1ccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)nc1C(F)(F)F
InChIKey: KNWXWQGSCZVUGX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha-LBD expressed in HEK293 cells assessed as Gal4-DBD interaction by cellular mammalian one hybrid assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 592.4, ALogP 7.85, HBA 6, HBD 1, PSA 88.69, QED 0.21
Compound (SMILES): COC(=O)c1cc2c([nH]c3ccccc32)c(C)n1
InChIKey: LIAUJQLOCLVMMH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 240.26, ALogP 2.81, HBA 3, HBD 1, PSA 54.98, QED 0.67
Compound (SMILES): O=C(Nc1cccc(Cl)c1)O/N=C(\C1CCCCC1)C(Cn1ccnc1)C1CCCCC1
InChIKey: USJPCJPVOACKLF-RMLRFSFXSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at mGLUR5 in rat E17 cells assessed as calcium accumulation by fluorimetry
Measurement: IC50 = 116.5 nM (pChEMBL 6.929999828338623)
Descriptors: MW 457.02, ALogP 6.92, HBA 5, HBD 1, PSA 68.51, QED 0.28
Compound (SMILES): O=C(C1CCOC1)N1C[C@@H]2[C@H](CNc3nc(-c4ccccn4)cs3)[C@@H]2C1
InChIKey: IWNSSSZVCTUKAL-KWODUOEOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.48, ALogP 2.36, HBA 6, HBD 1, PSA 67.35, QED 0.88
Compound (SMILES): CCCc1cc(-c2cccc(Cl)c2)nc(C#N)n1
InChIKey: WAGDARZNQCGUPI-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 257.72, ALogP 3.62, HBA 3, HBD 0, PSA 49.57, QED 0.84
Compound (SMILES): CCCc1cc(-c2cccc(Br)c2)nc(C#N)n1
InChIKey: DZTHXSGBNCWOBB-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.17, ALogP 3.73, HBA 3, HBD 0, PSA 49.57, QED 0.87
Compound (SMILES): CCCc1cc(-c2cccc(C(C)=O)c2)nc(C#N)n1
InChIKey: OZEWGCFZUCPFLD-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.32, ALogP 3.17, HBA 4, HBD 0, PSA 66.64, QED 0.8
Compound (SMILES): CC(=O)N(CC(C1CCCCC1)N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1)C(C)C
InChIKey: HQPISMGZXLHBTG-VXLAJHQFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-alpha-MSH from human MC3 receptor expressed in CHO cells
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 560.77, ALogP 5.13, HBA 4, HBD 0, PSA 47.1, QED 0.46
Compound (SMILES): CC(C)N(CC(C1CCCCC1)N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1)S(C)(=O)=O
InChIKey: VJHTXZAEBALHDW-ZDCXKQOISA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-alpha-MSH from human MC3 receptor expressed in CHO cells
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 596.83, ALogP 4.54, HBA 5, HBD 0, PSA 64.17, QED 0.44
Compound (SMILES): Fc1ccc(-c2[nH]cc(C3=C[C@@H]4CCCN4CC3)c2-c2ccncc2)cc1
InChIKey: KVBWUPVGVUIAIX-FQEVSTJZSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: Inhibition of p38delta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.45, ALogP 5.13, HBA 2, HBD 1, PSA 31.92, QED 0.7
Compound (SMILES): CCCc1cc(-c2cccc(CC)c2)nc(C#N)n1
InChIKey: OQVCDUQURLATAT-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 251.33, ALogP 3.53, HBA 3, HBD 0, PSA 49.57, QED 0.83
Compound (SMILES): CCCc1cccc(-c2cc(CCC)nc(C#N)n2)c1
InChIKey: UOEMJLRQPFDRNW-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.36, ALogP 3.92, HBA 3, HBD 0, PSA 49.57, QED 0.82
Compound (SMILES): CCCc1cc(-c2cccc(C(C)C)c2)nc(C#N)n1
InChIKey: RBTCEAUSBIXELN-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.36, ALogP 4.09, HBA 3, HBD 0, PSA 49.57, QED 0.84
Compound (SMILES): CCCc1cc(-c2cccc(CC(C)C)c2)nc(C#N)n1
InChIKey: BAZLTFGQIJMEDL-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.39, ALogP 4.17, HBA 3, HBD 0, PSA 49.57, QED 0.83
Compound (SMILES): CCCc1cc(-c2cccc(OC(F)(F)F)c2)nc(C#N)n1
InChIKey: QKHTZBHYBVBKKM-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.27, ALogP 3.87, HBA 4, HBD 0, PSA 58.8, QED 0.86
Compound (SMILES): CCCc1cc(-c2cccc(C3CC3)c2)nc(C#N)n1
InChIKey: BMVCVCAQOQNEAB-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 263.34, ALogP 3.85, HBA 3, HBD 0, PSA 49.57, QED 0.84
Compound (SMILES): CC(C)N(CC(C1CCCCC1)N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1)C(=O)c1cccnn1
InChIKey: DOVNDOSDULTCGE-QSVHXPHUSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-alpha-MSH from human MC3 receptor expressed in CHO cells
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 624.82, ALogP 5.21, HBA 6, HBD 0, PSA 72.88, QED 0.4
Compound (SMILES): CC(C)N(CC(C1CCCCC1)N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1)C(=O)c1ncccn1
InChIKey: KBMKKADZRZDNII-SECPYKCTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human MC4 receptor expressed in CHO cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 624.82, ALogP 5.21, HBA 6, HBD 0, PSA 72.88, QED 0.4
Compound (SMILES): CC(C)N(CC(C1CCCCC1)N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1)C(=O)c1cnn(C(C)C)c1
InChIKey: HLKCUDXXFULFRD-MCYVLLSASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-alpha-MSH from human MC3 receptor expressed in CHO cells
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 654.89, ALogP 6.2, HBA 6, HBD 0, PSA 64.92, QED 0.32
Compound (SMILES): CC(=O)N(CC(CC(C)C)N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1)C(C)C
InChIKey: NRXOSRAXRKFLQU-CUBVPSHMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-alpha-MSH from human MC3 receptor expressed in CHO cells
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 534.74, ALogP 4.59, HBA 4, HBD 0, PSA 47.1, QED 0.49
Compound (SMILES): CCCCCCCc1nc(-c2ccc(CNC(=O)[C@H]3NCC[C@@H]3O)cc2)no1
InChIKey: CMLALAZUOVTKKV-HKUYNNGSSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 386.5, ALogP 2.59, HBA 6, HBD 3, PSA 100.28, QED 0.54
Compound (SMILES): FC(F)(F)c1ccc(Nc2nc(-c3ccccn3)cs2)cc1
InChIKey: FEKMHFSHIMPSFV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 321.33, ALogP 4.97, HBA 4, HBD 1, PSA 37.81, QED 0.74
Compound (SMILES): Clc1ccccc1-c1nn2c(-c3ccncc3)nnc2s1
InChIKey: PDGAJDYMZOGCSB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 313.77, ALogP 3.57, HBA 6, HBD 0, PSA 55.97, QED 0.57
Compound (SMILES): CCCc1cc(-c2cccc(C3CCC3)c2)nc(C#N)n1
InChIKey: OKUSXRJDJJJKGN-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 277.37, ALogP 4.24, HBA 3, HBD 0, PSA 49.57, QED 0.84
Compound (SMILES): CCCc1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc(C#N)n1
InChIKey: IIQHDIHUXYCPLT-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.27, ALogP 5.01, HBA 3, HBD 0, PSA 49.57, QED 0.72
Compound (SMILES): CCCc1cc(-c2cc(C(F)(F)F)ccc2Cl)nc(C#N)n1
InChIKey: HFPVECNRVLSAHN-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.72, ALogP 4.64, HBA 3, HBD 0, PSA 49.57, QED 0.83
Compound (SMILES): CCCc1cc(-c2ccc(F)c(C(F)(F)F)c2)nc(C#N)n1
InChIKey: NBGOOZKZGUKSAS-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.27, ALogP 4.13, HBA 3, HBD 0, PSA 49.57, QED 0.8
Compound (SMILES): CC(C)CC(CN(C(C)C)S(C)(=O)=O)N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1
InChIKey: PIZZMBOKKTYTAJ-MIGGUSAYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-alpha-MSH from human MC3 receptor expressed in CHO cells
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 570.79, ALogP 4.01, HBA 5, HBD 0, PSA 64.17, QED 0.45
Compound (SMILES): Nc1nccc(/C=C/c2ccccc2)n1
InChIKey: LNUXNUNUGIHCPA-VOTSOKGWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in CHO-K1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 197.24, ALogP 2.23, HBA 3, HBD 1, PSA 51.8, QED 0.8
Compound (SMILES): CCCc1cc(-c2ccc(C)c(C(F)(F)F)c2)nc(C#N)n1
InChIKey: VVTIXYQVNYENBM-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.3, ALogP 4.3, HBA 3, HBD 0, PSA 49.57, QED 0.85
Compound (SMILES): CCCc1cc(-c2ccc(OC)c(C(F)(F)F)c2)nc(C#N)n1
InChIKey: YNWGZSVANLYSJR-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.3, ALogP 4, HBA 4, HBD 0, PSA 58.8, QED 0.85
Compound (SMILES): CCCc1cc(-c2ccc(OCC)c(C(F)(F)F)c2)nc(C#N)n1
InChIKey: DZZJCEAIGQTIHG-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.33, ALogP 4.39, HBA 4, HBD 0, PSA 58.8, QED 0.81
Compound (SMILES): CCCc1cc(-c2ccc(OC(F)(F)F)c(C(F)(F)F)c2)nc(C#N)n1
InChIKey: INIJDZXPDCZFFR-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.27, ALogP 4.89, HBA 4, HBD 0, PSA 58.8, QED 0.71
Compound (SMILES): CCCc1cc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)nc(C#N)n1
InChIKey: YLWGTLCVWLJFOC-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.36, ALogP 4.77, HBA 4, HBD 0, PSA 58.8, QED 0.78
Compound (SMILES): CC(C)N(CC(N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1)C(C)(C)C)S(C)(=O)=O
InChIKey: LEBMPCXJMQSILA-GPTJOGTASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human MC4 receptor expressed in CHO cells
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 570.79, ALogP 4.01, HBA 5, HBD 0, PSA 64.17, QED 0.5
Compound (SMILES): COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: WYIIRKFHBPIFQZ-FGBFUVBKSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  87230 nM (pChEMBL 4.059000015258789)
Descriptors: MW 514.44, ALogP 0.88, HBA 12, HBD 4, PSA 178.26, QED 0.27
Compound (SMILES): Cc1nc2cc(-c3ccccc3)nn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: AOKRQCIWMGZDDW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: inhibition of CYP3A4
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 383.28, ALogP 5.14, HBA 4, HBD 1, PSA 56.21, QED 0.53
Compound (SMILES): CC(C)CC1n2cncc2CN(Cc2ccc(Cl)cc2)S1(=O)=O
InChIKey: SLIFTHAOQMHZDP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mediated testosterone oxidation
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 353.88, ALogP 3.43, HBA 4, HBD 0, PSA 55.2, QED 0.85
Compound (SMILES): CC(C)CC1n2cncc2CN(Cc2ccccc2)S1(=O)=O
InChIKey: ITUKYMGUUJBALP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mediated midazolam oxidation
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 319.43, ALogP 2.77, HBA 4, HBD 0, PSA 55.2, QED 0.87
Compound (SMILES): CC(C)CC1n2cncc2CN(Cc2ccc(OC(F)(F)F)cc2)S1(=O)=O
InChIKey: GUDPVWCEUPKJOV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mediated midazolam oxidation
Measurement: IC50 < 68 nM (pChEMBL 7.166999816894531)
Descriptors: MW 403.43, ALogP 3.67, HBA 5, HBD 0, PSA 64.43, QED 0.76
Compound (SMILES): CC(C)CC1n2cncc2CN(Cc2ccc(C(F)(F)F)cc2)S1(=O)=O
InChIKey: CGIWGBIOKQVESP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mediated midazolam oxidation
Measurement: IC50 < 68 nM (pChEMBL 7.166999816894531)
Descriptors: MW 387.43, ALogP 3.79, HBA 4, HBD 0, PSA 55.2, QED 0.8
Compound (SMILES): C[C@H](NC(=O)[C@H]1NCC[C@@H]1O)c1ccc(-c2noc(CCC3CCCC3)n2)cc1
InChIKey: GDJANRNMFHNVOW-DCPHZVHLSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 398.51, ALogP 2.76, HBA 6, HBD 3, PSA 100.28, QED 0.66
Compound (SMILES): CC(C)CC1n2cncc2CN(Cc2cccs2)S1(=O)=O
InChIKey: HXLCTJVFRQYWNI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mediated midazolam oxidation
Measurement: IC50 < 68 nM (pChEMBL 7.166999816894531)
Descriptors: MW 325.46, ALogP 2.83, HBA 5, HBD 0, PSA 55.2, QED 0.87
Compound (SMILES): CC(C)CC1n2cncc2CN([C@@H](C)c2ccc(Cl)cc2)S1(=O)=O
InChIKey: ARJPLPHVQBNIKZ-CWQZNGJJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mediated midazolam oxidation
Measurement: IC50 < 68 nM (pChEMBL 7.166999816894531)
Descriptors: MW 367.9, ALogP 3.99, HBA 4, HBD 0, PSA 55.2, QED 0.82
Compound (SMILES): C[C@@H](c1ccc(Cl)cc1)N1Cc2cncn2C(CC(C)(C)O)S1(=O)=O
InChIKey: FPYFDKXCMNWPRU-HKALDPMFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mediated midazolam oxidation
Measurement: IC50 < 68 nM (pChEMBL 7.166999816894531)
Descriptors: MW 383.9, ALogP 3.1, HBA 5, HBD 1, PSA 75.43, QED 0.88
Compound (SMILES): C[C@@H](c1ccc(Cl)cc1)N1Cc2cncn2C(CC2(C)COC2)S1(=O)=O
InChIKey: GVZKXJCNQYYFST-CWQZNGJJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mediated midazolam oxidation
Measurement: IC50 < 68 nM (pChEMBL 7.166999816894531)
Descriptors: MW 395.91, ALogP 3.37, HBA 5, HBD 0, PSA 64.43, QED 0.8
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4ccncc4)ccc32)sc1C(N)=O)c1ccccc1Cl
InChIKey: RTDGHNXXZKSIDE-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of full lungth PLK3 by SPA assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 474.97, ALogP 6.04, HBA 6, HBD 1, PSA 83.03, QED 0.32
Compound (SMILES): C[C@H](NC(=O)[C@H]1NCC[C@@H]1O)c1ccc(-c2noc(CCC3CCCCC3)n2)cc1
InChIKey: GWRUOXQHIKZCTE-ZRCAFCQKSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 412.53, ALogP 3.15, HBA 6, HBD 3, PSA 100.28, QED 0.65
Compound (SMILES): CC[C@H](NC(=O)[C@H]1NCC[C@@H]1O)c1ccc(-c2noc(CCC3CCCCC3)n2)cc1
InChIKey: OLDDAHJZTORONS-ONTIZHBOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 426.56, ALogP 3.54, HBA 6, HBD 3, PSA 100.28, QED 0.6
Compound (SMILES): COC(C)(C)CC1n2cncc2CN([C@@H](C)c2ccc(Cl)cc2)S1(=O)=O
InChIKey: GHGFTZSRECGLSO-CWQZNGJJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mediated midazolam oxidation
Measurement: IC50 < 68 nM (pChEMBL 7.166999816894531)
Descriptors: MW 397.93, ALogP 3.76, HBA 5, HBD 0, PSA 64.43, QED 0.77
Compound (SMILES): CC(C)OCC1n2cncc2CN([C@@H](C)c2ccc(Cl)cc2)S1(=O)=O
InChIKey: NHRLPAVZBKIQPV-CWQZNGJJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mediated midazolam oxidation
Measurement: IC50 < 68 nM (pChEMBL 7.166999816894531)
Descriptors: MW 383.9, ALogP 3.37, HBA 5, HBD 0, PSA 64.43, QED 0.79
Compound (SMILES): C[C@@H](c1ccc(Cl)cc1)N1Cc2cncn2C(CC2CC2)S1(=O)=O
InChIKey: GIBBMQIFJKTBNZ-WHUIICBVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mediated midazolam oxidation
Measurement: IC50 < 68 nM (pChEMBL 7.166999816894531)
Descriptors: MW 365.89, ALogP 3.74, HBA 4, HBD 0, PSA 55.2, QED 0.83
Compound (SMILES): C[C@@H](c1ccc(Cl)cc1)N1Cc2cncn2C(C[C@@H](O)c2ccccc2)S1(=O)=O
InChIKey: SUODWKMMJQIJQB-XDJLXXALSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mediated midazolam oxidation
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 431.95, ALogP 4.07, HBA 5, HBD 1, PSA 75.43, QED 0.66
Compound (SMILES): C[C@@H](c1ccc(Cl)cc1)N1Cc2cncn2C(C[C@H](O)c2ccccc2)S1(=O)=O
InChIKey: SUODWKMMJQIJQB-XABNSEFBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mediated midazolam oxidation
Measurement: IC50 < 68 nM (pChEMBL 7.166999816894531)
Descriptors: MW 431.95, ALogP 4.07, HBA 5, HBD 1, PSA 75.43, QED 0.66
Compound (SMILES): COCCN(C)c1nc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)n2n1
InChIKey: KRWYTIWWBMYZRH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP-8 (unknown origin)
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 395.29, ALogP 2.95, HBA 7, HBD 1, PSA 81.57, QED 0.69
Compound (SMILES): Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CN(C4CCOCC4)C[C@H]3c3ccc(F)cc3F)CC1)O[C@@H]2C(C)(C)C#N
InChIKey: BCFFSQJVHOEAAU-MWSYKCOMSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Inhibition of human melatonin receptor type 1B
Measurement: IC50 = 1523 nM (pChEMBL 5.820000171661377)
Descriptors: MW 598.13, ALogP 6.26, HBA 5, HBD 0, PSA 65.8, QED 0.42
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4cnn(C)c4)ccc32)sc1C(N)=O)c1ccccc1Cl
InChIKey: OVNJVYZXVSMONK-CQSZACIVSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 by SPA assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 477.98, ALogP 5.38, HBA 7, HBD 1, PSA 87.96, QED 0.36
Compound (SMILES): Cc1nc2nc(-c3ccccc3)cn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: MMKVMFVAFDJNGK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: inhibition of CYP3A4
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 383.28, ALogP 5.14, HBA 4, HBD 1, PSA 56.21, QED 0.53
Compound (SMILES): O=C(N/N=C/c1ccc(O)c(O)c1)c1cc2ccccc2cc1O
InChIKey: SYNDQCRDGGCQRZ-VXLYETTFSA-N
Target: MUS81-ECE2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P0DPD6
Assay: Binding affinity to human GST-tagged MUS81-ECE2 expressed in Escherichia coli BL21(DE3)Rosetta2 cells assessed as dissociation constant by Surface plasmon resonance analysis
Measurement: Kd = 4180 nM (pChEMBL 5.380000114440918)
Descriptors: MW 322.32, ALogP 2.72, HBA 5, HBD 4, PSA 102.15, QED 0.34
Compound (SMILES): COc1ccccc1NC(=O)CSc1nnc2c(n1)[nH]c1ccccc12
InChIKey: IYURSDXIIDEYKP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 365.42, ALogP 3.25, HBA 6, HBD 2, PSA 92.79, QED 0.53
Compound (SMILES): N#Cc1cccc(N2C(=O)C3(CCN(C(=O)Nc4cc(F)cc(F)c4)CC3)C2c2ccccn2)c1
InChIKey: HFAPBMCMVMGMST-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human CaV3.2 expressed in HEK293 cells at -100 mV membrane potential by whole cell path clamp method
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 473.48, ALogP 4.63, HBA 4, HBD 1, PSA 89.33, QED 0.56
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)N1CCC2(CC1)CN(C(C)C)C2c1ccc(Cl)cc1)C(=O)OC
InChIKey: PEZIVNYIFQKXIF-LTGDSAQFSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human CaV3.2 expressed in HEK293 cells at -100 mV membrane potential by whole cell path clamp method
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 450.02, ALogP 4.48, HBA 4, HBD 1, PSA 61.88, QED 0.65
Compound (SMILES): C/C(=N\OC(=O)Nc1ccccc1)c1cccc(-c2cccs2)c1
InChIKey: CQUWKHKELQQYRI-KGENOOAVSA-N
Target: Small conductance calcium-activated potassium channel protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70606
Assay: Displacement of [125I]apamin from SK+Ca channel in rat cerebral cortex
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.42, ALogP 5.39, HBA 4, HBD 1, PSA 50.69, QED 0.39
Compound (SMILES): CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: XQGOSGUJZCQEOJ-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O08858
Assay: Displacement of (3-125I-Tyr11)-SRIF-28 from mouse SSTR5 expressed in CHO-K1 cell membranes by filtration binding assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 491.61, ALogP 5.39, HBA 5, HBD 1, PSA 63.69, QED 0.43
Compound (SMILES): CCC(C)(CCN1CCOCC1)N(Cc1cc2ccccc2n(C)c1=O)C(=O)C1CCCCC1
InChIKey: FWHNGUFKFXDMER-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 785 nM (pChEMBL 6.110000133514404)
Descriptors: MW 467.65, ALogP 4.34, HBA 5, HBD 0, PSA 54.78, QED 0.58
Compound (SMILES): C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(N(c2ccccc2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1
InChIKey: PSSKPAZTPVDDNS-RJSONGRPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as inhibition of amyloid beta-40 production by cell based assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 606.79, ALogP 3.91, HBA 6, HBD 4, PSA 127.84, QED 0.23
Compound (SMILES): CS(=O)(=O)N(c1cccnc1)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)c1
InChIKey: XGQFYIAWNPUACI-URLMMPGGSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 612.67, ALogP 4.69, HBA 6, HBD 3, PSA 111.63, QED 0.21
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC2CCCCC2)cc(N(c2ccccc2)S(C)(=O)=O)c1
InChIKey: SMMANAWVXZZNER-DZMJNENTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as inhibition of amyloid beta-40 production by cell based assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 649.86, ALogP 4.35, HBA 7, HBD 5, PSA 139.87, QED 0.17
Compound (SMILES): CCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N(c2ccccc2)S(C)(=O)=O)c1
InChIKey: JKURHCLTNUAEBX-AJQTZOPKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as inhibition of amyloid beta-40 production by cell based assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 655.74, ALogP 5.69, HBA 6, HBD 3, PSA 107.97, QED 0.16
Compound (SMILES): CC(C)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N(c2ccccc2)S(C)(=O)=O)c1
InChIKey: IZGCSYKADOJJHC-JHOUSYSJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as inhibition of amyloid beta-40 production by cell based assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 653.77, ALogP 6.42, HBA 5, HBD 3, PSA 98.74, QED 0.15
Compound (SMILES): CS(=O)(=O)N(c1ccccc1)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N2CCCC2=O)c1
InChIKey: OCHDDAGWDCOFQM-JHOUSYSJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as inhibition of amyloid beta-40 production by cell based assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 694.78, ALogP 5.42, HBA 6, HBD 3, PSA 119.05, QED 0.17
Compound (SMILES): CCS(=O)(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N(c2ccccc2)S(C)(=O)=O)c1
InChIKey: JDPTZHWBCXFTAC-AJQTZOPKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as inhibition of amyloid beta-40 production by cell based assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 703.81, ALogP 5.09, HBA 7, HBD 3, PSA 132.88, QED 0.17
Compound (SMILES): COc1cnc(-c2ccc(Cn3c(CC(C)(C)C(=O)[O-])c(SC(C)(C)C)c4cc(OCc5ccc(C)cn5)ccc43)cc2)nc1.[Na+]
InChIKey: UFKVTMVFNCOIKU-UHFFFAOYSA-M
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 624.81, ALogP 7.98, HBA 8, HBD 1, PSA 99.36, QED 0.15
Compound (SMILES): CS(=O)(=O)N(c1ccccc1)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(C2CCCC2)c1
InChIKey: HGSCTPUCDDAAQZ-OIDHKYIRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as inhibition of amyloid beta-40 production by cell based assay
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 679.81, ALogP 6.95, HBA 5, HBD 3, PSA 98.74, QED 0.14
Compound (SMILES): O=C(Cn1nc(C2CCCCC2)cc(Cc2ccco2)c1=O)NC1Cc2ccccc2C1
InChIKey: RPQHJWKLRRXKIS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in rat GH4C1 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 431.54, ALogP 3.76, HBA 5, HBD 1, PSA 77.13, QED 0.64
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(S(F)(F)(F)(F)F)cc3)C2)n1C
InChIKey: HPGPGSLIDVUPKR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor assessed as inhibition of dopamine-induced [35S]GTPgammaS binding by FLIPR assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 521.58, ALogP 6.19, HBA 7, HBD 0, PSA 59.98, QED 0.2
Compound (SMILES): O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12
InChIKey: VDNLFJGJEQUWRB-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 973.67, ALogP 9, HBA 4, HBD 2, PSA 87.74, QED 0.09
Compound (SMILES): COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIKey: UUROSJLZNDSXRF-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PubChem BioAssay. HTS using DiI-HDL to assay lipid transfer in ldlA[SR-BI] cells Measured in Cell-Based System Using Plate Reader - 2085-01_Inhibitor_Dose_DryPowder_Activity_Set10. (Class of assay: confirmatory) 
Measurement: AC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 583.71, ALogP 4.05, HBA 8, HBD 2, PSA 123.27, QED 0.27
Compound (SMILES): Clc1ccc(C(c2ccc(Cl)cc2)[n+]2ccn(CC(OCc3ccc(Cl)cc3Cl)c3ccc(Cl)cc3Cl)c2)cc1.[Cl-]
InChIKey: YGEIMSMISRCBFF-UHFFFAOYSA-M
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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 652.26, ALogP 10.29, HBA 2, HBD 0, PSA 18.04, QED 0.15