lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: SHIKCAICRTZTAO-XZWHSSHBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta40 production in human SHSY5Y-APP-swe cells
Measurement: IC50 = 928 nM (pChEMBL 6.03000020980835)
Descriptors: MW 580.75, ALogP 3.55, HBA 7, HBD 4, PSA 120, QED 0.24
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: OYRJVJLVRLQYHL-XZWHSSHBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta40 production in human SHSY5Y-APP-swe cells
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 616.73, ALogP 3.83, HBA 7, HBD 4, PSA 120, QED 0.23
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC)c2)c(F)c(N2CCCCS2(=O)=O)c1
InChIKey: UGVUREZIOUDVMM-LMSSTIIKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta40 production in human SHSY5Y-APP-swe cells
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 598.74, ALogP 3.69, HBA 7, HBD 4, PSA 120, QED 0.24
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cnn(CC)c2)c(F)c(N2CCCCS2(=O)=O)c1
InChIKey: KNUSIDUILOGCPF-AHKZPQOWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta40 production in human SHSY5Y-APP-swe cells
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 586.73, ALogP 2.9, HBA 8, HBD 4, PSA 128.59, QED 0.24
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)c(F)c(N2CCCCS2(=O)=O)c1
InChIKey: DGEILIRHSDUTDK-XTEPFMGCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta40 production in human SHSY5Y-APP-swe cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 636.71, ALogP 4.7, HBA 6, HBD 4, PSA 110.77, QED 0.21
Compound (SMILES): CC(=O)c1ccc(Oc2ccc(-c3ccc(-c4ccccc4Cl)n3CC(=O)NC(=N)N)cc2)cc1
InChIKey: MIEKBLPHNQZVQQ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as reduction of total cellular amyloid beta formation by ELISA
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 486.96, ALogP 5.48, HBA 5, HBD 3, PSA 110.2, QED 0.18
Compound (SMILES): O=C(O[C@H]1CCOC1)N1CCC(CS(=O)(=O)N2CCN(c3ccccc3)CC2)(C(=O)NO)CC1
InChIKey: JGSJEYLQTZAQRG-IBGZPJMESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 496.59, ALogP 0.65, HBA 8, HBD 2, PSA 128.72, QED 0.43
Compound (SMILES): O=C(O[C@H]1CCOC1)N1CCC(CS(=O)(=O)N2CC=C(c3ccccc3)CC2)(C(=O)NO)CC1
InChIKey: ZKFYETVHOLUSNG-FQEVSTJZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 493.58, ALogP 1.62, HBA 7, HBD 2, PSA 125.48, QED 0.46
Compound (SMILES): O=C(O[C@H]1CCOC1)N1CCC(CS(=O)(=O)N2CCC(c3ccccc3)CC2)(C(=O)NO)CC1
InChIKey: IDSXRTDVRWTZOK-FQEVSTJZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 495.6, ALogP 1.71, HBA 7, HBD 2, PSA 125.48, QED 0.45
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: XQWLHPWPDQSALN-HWFRFQLBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membranes
Measurement: IC50 = 7.74 nM (pChEMBL 8.109999656677246)
Descriptors: MW 649.79, ALogP 2.96, HBA 6, HBD 5, PSA 167.85, QED 0.16
Compound (SMILES): O=C(O[C@H]1CCOC1)N1CCC(CS(=O)(=O)N2CCC(c3ccccc3F)CC2)(C(=O)NO)CC1
InChIKey: JWVKYLLQNXGDRB-SFHVURJKSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 513.59, ALogP 1.85, HBA 7, HBD 2, PSA 125.48, QED 0.44
Compound (SMILES): Cc1ccccc1C1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)O[C@H]3CCOC3)CC2)CC1
InChIKey: OJSMIPQPXMBSTI-FQEVSTJZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 509.63, ALogP 2.02, HBA 7, HBD 2, PSA 125.48, QED 0.44
Compound (SMILES): Cc1cc(C#N)ccc1C1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)O[C@H]3CCOC3)CC2)CC1
InChIKey: IVYQYYDKKZBNTO-NRFANRHFSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 534.64, ALogP 1.89, HBA 8, HBD 2, PSA 149.27, QED 0.42
Compound (SMILES): Cc1cc(C2CCN(S(=O)(=O)CC3(C(=O)NO)CCN(C(=O)O[C@H]4CCOC4)CC3)CC2)cc(C)c1C#N
InChIKey: REAAGXUAXYMPTM-QFIPXVFZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 548.66, ALogP 2.2, HBA 8, HBD 2, PSA 149.27, QED 0.41
Compound (SMILES): Cc1cc(C)cc(C2CCN(S(=O)(=O)CC3(C(=O)NO)CCN(C(=O)O[C@H]4CCOC4)CC3)CC2)c1
InChIKey: ANOPQMHOFNTJCB-QFIPXVFZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 955 nM (pChEMBL 6.019999980926514)
Descriptors: MW 523.65, ALogP 2.33, HBA 7, HBD 2, PSA 125.48, QED 0.43
Compound (SMILES): Cc1cc(C#N)ccc1N1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)O[C@H]3CCOC3)CC2)CC1
InChIKey: AQXFSOLTNZQWIK-FQEVSTJZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 535.62, ALogP 0.83, HBA 9, HBD 2, PSA 152.51, QED 0.4
Compound (SMILES): CNC(=O)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@](C)(O)[C@@H]1O
InChIKey: IQPCHXGNQWZETD-UOYMAUKRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 440.89, ALogP 1.2, HBA 10, HBD 4, PSA 143.65, QED 0.5
Compound (SMILES): CNC(=S)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@](C)(O)[C@@H]1O
InChIKey: HRNDSWNULCAEJC-UOYMAUKRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 8760 nM (pChEMBL 5.059999942779541)
Descriptors: MW 456.96, ALogP 1.36, HBA 10, HBD 4, PSA 126.58, QED 0.39
Compound (SMILES): CNC(=O)OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)nc(Cl)nc32)[C@](C)(O)[C@@H]1O
InChIKey: YBQQLLKWBSKWCA-HOUWJUEGSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as activation of adenylyl cyclase activity
Measurement: Ki = 30800 nM (pChEMBL 4.510000228881836)
Descriptors: MW 442.86, ALogP 0.05, HBA 11, HBD 4, PSA 152.88, QED 0.47
Compound (SMILES): CNC(=S)OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)nc(Cl)nc32)[C@](C)(O)[C@@H]1O
InChIKey: RYGIFFCNIBVJRY-HOUWJUEGSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as activation of adenylyl cyclase activity
Measurement: Ki = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 458.93, ALogP 0.21, HBA 11, HBD 4, PSA 135.81, QED 0.36
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NC3CCCC3)ncnc21
InChIKey: BVOLJUDYJILMMW-QTDMDRALSA-N
Target: A1 adenosine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q4VQ11
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in pig cortical membrane
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 349.39, ALogP 0.18, HBA 9, HBD 4, PSA 125.55, QED 0.62
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NC3CCCC3)nc(Cl)nc21
InChIKey: MMPAUXMIDJWGFO-ROMFRFKVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity for human adenosine A2a receptor subtype expressed in CHO cells
Measurement: Ki = 9580 nM (pChEMBL 5.019999980926514)
Descriptors: MW 383.84, ALogP 0.84, HBA 9, HBD 4, PSA 125.55, QED 0.57
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N[C@@H]3CCOC3)ncnc21
InChIKey: BPEIIXZHZSYVFH-LVSZHXFLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 35500 nM (pChEMBL 4.449999809265137)
Descriptors: MW 351.36, ALogP -0.97, HBA 10, HBD 4, PSA 134.78, QED 0.55
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: XEAJNSCYKKKRRS-KWGHVAAJSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 4590 nM (pChEMBL 5.340000152587891)
Descriptors: MW 371.78, ALogP -0.71, HBA 10, HBD 4, PSA 134.78, QED 0.51
Compound (SMILES): O=C(Nc1cc2ccccc2oc1=O)c1ccccc1
InChIKey: RXHSXTPNFVSJKM-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 265.27, ALogP 3.05, HBA 3, HBD 1, PSA 59.31, QED 0.72
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N[C@@H]3CCOC3)nc(Cl)nc21
InChIKey: PKAKDOUFCOQHOJ-RAPCHXAISA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 385.81, ALogP -0.32, HBA 10, HBD 4, PSA 134.78, QED 0.52
Compound (SMILES): NC1CCN(Cc2ccn3ncnc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4F)c23)CC1
InChIKey: YQQFRBUHZZNTGY-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 535.56, ALogP 3.61, HBA 8, HBD 3, PSA 126.88, QED 0.33
Compound (SMILES): C=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1cccc(Cl)c1
InChIKey: DZTFRDMOGLIUFL-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 401.88, ALogP 4.17, HBA 7, HBD 2, PSA 88.24, QED 0.27
Compound (SMILES): COc1ccc(-n2nnnc2SCC(=O)c2ccc(O)c(O)c2)cc1
InChIKey: GDWOAVFPULCMCY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 358.38, ALogP 2.06, HBA 9, HBD 2, PSA 110.36, QED 0.39
Compound (SMILES): Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3cccnc3)CC2)CC1
InChIKey: DDVVRHNNOPQPGB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 expressed in L1.2 cells assessed as MIP-1-alpha-induced Ca2+ mobilization
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 499.66, ALogP 4.63, HBA 5, HBD 0, PSA 66.62, QED 0.38
Compound (SMILES): Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: ZWVZORIKUNOTCS-OAQYLSRUSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: In vitro inhibitory concentration against Met with ATP concentration at 1/2Km
Measurement: IC50 = 4870 nM (pChEMBL 5.309999942779541)
Descriptors: MW 479.97, ALogP 3.86, HBA 6, HBD 4, PSA 106.27, QED 0.33
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: DQDBCHHEIKQPJD-ODKJCKIQSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20789
Assay: Agonist activity at human NTS1 in Sprague-Dawley rat ileum assessed as inhibition of carbachol-induced contraction
Measurement: EC50 = 1.27 nM (pChEMBL 8.899999618530273)
Descriptors: MW 817.01, ALogP -1.1, HBA 10, HBD 13, PSA 344.06, QED 0.03
Compound (SMILES): O=C(Cn1cc(Nc2nncc3cc(OCCCN4CCC[C@@H]4CO)ccc23)cn1)Nc1cccc(F)c1F
InChIKey: NZUICIGFUCOURS-HXUWFJFHSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 537.57, ALogP 3.71, HBA 9, HBD 3, PSA 117.43, QED 0.25
Compound (SMILES): NC(=O)c1c(OCc2c(F)cc(Br)cc2F)nsc1NC(=O)NCCCCN1CCCC1
InChIKey: HXHAJRMTJXHJJZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 532.41, ALogP 3.86, HBA 6, HBD 3, PSA 109.58, QED 0.4
Compound (SMILES): CO/N=C(\C)c1ccc2c(c1)c1c3c(c4c(c1n2CC(C)C)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: UGGGUUOMJJSLOR-FJEPWZHXSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 455.56, ALogP 4.56, HBA 6, HBD 1, PSA 73.44, QED 0.36
Compound (SMILES): CCO/N=C(\C)c1ccc2c(c1)c1c3c(c4c(c1n2C(C)C)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: QGMACHJORMNYMR-FJEPWZHXSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 455.56, ALogP 4.88, HBA 6, HBD 1, PSA 73.44, QED 0.35
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: JDVIBJLNEIKOTF-VDXNIVNJSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Inhibition of human NTR2
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 760.98, ALogP 0.63, HBA 10, HBD 9, PSA 272.3, QED 0.07
Compound (SMILES): CC[C@@H](C)Nc1ncc(C(=O)Nc2cc(C(=O)NC)ccc2C)s1
InChIKey: OYOUIHFZUAKCEF-LLVKDONJSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 346.46, ALogP 3.27, HBA 5, HBD 3, PSA 83.12, QED 0.75
Compound (SMILES): CN(C)S(=O)(=O)NC(=O)CCCc1c(-c2ccc(F)cc2)[nH]c2ccc(C#N)cc12
InChIKey: ANXLTXNOZIKJSV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 428.49, ALogP 3.09, HBA 4, HBD 2, PSA 106.06, QED 0.6
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccccc1
InChIKey: ILEJORXRDPNPIM-OAHLLOKOSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]hCXCL8 from human CXCR2 receptor expressed in BaF3 cells
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 393.44, ALogP 3, HBA 6, HBD 3, PSA 98.74, QED 0.42
Compound (SMILES): C[C@@](N)(C(=O)O)c1ccc(C(=O)O)cc1
InChIKey: DNCAZYRLRMTVSF-JTQLQIEISA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Antagonist activity at mGlu2 receptor
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 209.2, ALogP 0.64, HBA 3, HBD 3, PSA 100.62, QED 0.68
Compound (SMILES): Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)O)c1
InChIKey: KHPKQFYUPIUARC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 preincubated before addition of [1-14C]arachidonic acid
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 293.73, ALogP 4.16, HBA 2, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1cccc(OC(C)=O)c1-3
InChIKey: DDXVSTOHMBOXGN-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2 receptor
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 321.42, ALogP 4.14, HBA 3, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): CCCCC(=O)Oc1cccc2c1-c1cccc3c1[C@@H](C2)N(CCC)CC3
InChIKey: JGCVBGVDWQJTDF-HXUWFJFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to D2 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 363.5, ALogP 5.31, HBA 3, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): C#CCN[C@@H]1CCc2ccc(OC(=O)N(C)CC)cc21
InChIKey: LHXOCOHMBFOVJS-OAHLLOKOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 31800 nM (pChEMBL 4.5)
Descriptors: MW 272.35, ALogP 2.35, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)COc3cccc(CN(C)C)c3)nc(-c3ccc(C)o3)n2)n1
InChIKey: IGEDPAQDLDJKOH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of rat adenosine A2A receptor
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 460.54, ALogP 3.93, HBA 8, HBD 1, PSA 98.31, QED 0.43
Compound (SMILES): CN1CCc2ccc3[nH]c(=O)c4cccc5c4c3c2[C@H]1C5
InChIKey: GTFWUPYRBYXCRC-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat 5HT1A receptor
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 276.34, ALogP 2.77, HBA 2, HBD 1, PSA 36.1, QED 0.64
Compound (SMILES): CN1CCc2ccc3c(=O)[nH]c4cccc5c4c3c2[C@H]1C5
InChIKey: DTLGJDYEVFKDLJ-CQSZACIVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]5-HT from rat SERT
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 276.34, ALogP 2.77, HBA 2, HBD 1, PSA 36.1, QED 0.64
Compound (SMILES): Cc1cc2occ(CN(C)CCN(C)Cc3cn(-c4cccc(C(F)(F)F)c4)c4ccccc34)c(=O)c2cc1C
InChIKey: JZNXLPPJRFFECJ-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to GST-tagged human TNF-alpha by fluorescence assay in presence of 5 % DMSO as solvent
Measurement: Kd = 5360 nM (pChEMBL 5.269999980926514)
Descriptors: MW 547.62, ALogP 6.94, HBA 5, HBD 0, PSA 41.62, QED 0.21
Compound (SMILES): Oc1c(Br)cc(Br)cc1Oc1ccc(Br)cc1Br
InChIKey: QEPYTQFGTBSZQY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 501.79, ALogP 6.23, HBA 2, HBD 1, PSA 29.46, QED 0.53
Compound (SMILES): CC1(C)CC(NC(=O)C(=O)Nc2ccc(Cl)cc2)CC(C)(C)N1
InChIKey: ZKXLQCIOURANAD-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: CD4 mimetic activity at gp120 in HIV-1 KP-5mvcR infected in human TZM-bl cells assessed as inhibition of viral entry by measuring reduction in RLU by single round assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 337.85, ALogP 2.7, HBA 3, HBD 3, PSA 70.23, QED 0.73
Compound (SMILES): NC1=N/C(=C2/CCNC(=O)c3[nH]ccc32)C(=O)N1
InChIKey: JYRJOQGKGMHTOO-VURMDHGXSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: In vitro inhibitory concentration against checkpoint kinase 1 (Chk1) by using [gamma-33P]-ATP] as radioligand
Measurement: IC50 = 725 nM (pChEMBL 6.139999866485596)
Descriptors: MW 245.24, ALogP -0.7, HBA 4, HBD 4, PSA 112.37, QED 0.45
Compound (SMILES): NC(=O)Nc1sc(-c2ccc(F)cc2)cc1C(N)=O
InChIKey: SAYGKHKXGCPTLX-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 279.3, ALogP 2.14, HBA 3, HBD 3, PSA 98.21, QED 0.8
Compound (SMILES): CN1C(=N)N(C)/C(=C/c2c[nH]c3ccccc23)C1=O
InChIKey: AZGOVLGMSGAOMP-FZYUQVBKSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOB
Measurement: IC50 = 10017 nM (pChEMBL 5)
Descriptors: MW 254.29, ALogP 1.85, HBA 2, HBD 2, PSA 63.19, QED 0.76
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)/C(=C/c2c[nH]c3cc(Br)ccc23)NC1=O
InChIKey: YYFNNPXWRXQUPR-JVXNRYDGSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [N-methyl-3H]GR-113808 from human 5HT4 receptor expressed in HEK293 cells
Measurement: Ki = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 419.28, ALogP 1.15, HBA 3, HBD 6, PSA 135.89, QED 0.19
Compound (SMILES): O[C@]12C=C(c3nccc4c3[nH]c3ccccc34)[C@@H]3CCN(CCCC/C=C\CC1)C[C@@]31C[C@@H]3/C=C\CCCCN3[C@H]12
InChIKey: FUCSLKWLLSEMDQ-MKYGIPPKSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Non-competitive inhibition of human microsomal ACAT1 overexpressed in CHO cells using [14C]oleoyl-CoA as substrate assessed as formation of cholesteryl [14C]-oleate after 24 hrs
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 548.78, ALogP 6.86, HBA 4, HBD 2, PSA 55.39, QED 0.33
Compound (SMILES): COc1c2c(c3ccc(=O)oc3c1/C=C/C(C)(C)O)OC(C)(C)C=C2
InChIKey: AXYRILDCSATJFU-CSKARUKUSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 342.39, ALogP 3.77, HBA 5, HBD 1, PSA 68.9, QED 0.86
Compound (SMILES): CNC(=N)NCCC[C@H](N)C(=O)O
InChIKey: NTNWOCRCBQPEKQ-YFKPBYRVSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory constant for the inhibition of human Inducible nitric oxide synthase
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 188.23, ALogP -1.08, HBA 3, HBD 5, PSA 111.23, QED 0.21
Compound (SMILES): Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
InChIKey: AXVLWKBVIHOIQB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK-499 from ERG expressed in HEK293 cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 452.51, ALogP 5.01, HBA 5, HBD 3, PSA 106.34, QED 0.34
Compound (SMILES): Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(CNC(=O)OCc2ccccc2)cc1
InChIKey: XNNFDOVUKNVDRN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 451.53, ALogP 5.61, HBA 4, HBD 3, PSA 93.45, QED 0.32
Compound (SMILES): COC(=O)NCc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2N)cc1
InChIKey: QLRRIESOGZTMDR-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 375.43, ALogP 4.04, HBA 4, HBD 3, PSA 93.45, QED 0.59
Compound (SMILES): CCOC(=O)NCc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIKey: OQUHEOGMDDNVOX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 395.48, ALogP 4.5, HBA 5, HBD 3, PSA 93.45, QED 0.54
Compound (SMILES): C[C@@H](NC(=O)Nc1cccc(-c2nnnn2C)c1)[C@@H](O)CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIKey: JTVSGNGYUGCQJP-FHJLPGHOSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3 receptor assessed as inhibition of chemotaxis in eosinophil
Measurement: IC50 = 0.038 nM (pChEMBL 10.420000076293945)
Descriptors: MW 481.58, ALogP 2.84, HBA 7, HBD 3, PSA 108.2, QED 0.46
Compound (SMILES): COC(=O)NCc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIKey: XPYFYVJCMDDGKF-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 381.46, ALogP 4.11, HBA 5, HBD 3, PSA 93.45, QED 0.58
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3ccccc3OC)SC2)cc1OC
InChIKey: SMOWDUACKVMUAN-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 382.45, ALogP 3.33, HBA 8, HBD 0, PSA 70.76, QED 0.67
Compound (SMILES): COc1ccc(OC)c(-c2nnc3n2N=C(c2ccc(OC)c(OC)c2)CS3)c1
InChIKey: DZAUSKKPHXFGNN-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 412.47, ALogP 3.34, HBA 9, HBD 0, PSA 79.99, QED 0.61
Compound (SMILES): COc1cccc(C2=Nn3c(nnc3-c3ccccc3O)SC2)c1
InChIKey: BJKWXSCCROOKPS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 338.39, ALogP 3.02, HBA 7, HBD 1, PSA 72.53, QED 0.79
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3ccc(OC)cc3)SC2)cc1
InChIKey: NCMKRJBGQAIBBB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 352.42, ALogP 3.32, HBA 7, HBD 0, PSA 61.53, QED 0.72
Compound (SMILES): CCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: OYLCLJYJJSLIFC-URLMMPGGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta40 production in human SHSY5Y-APP-wt cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 619.71, ALogP 4.53, HBA 6, HBD 3, PSA 107.97, QED 0.28
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: GPMRAYXRPZKTFK-URLMMPGGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta42 production in human SHSY5Y-APP-swe cells
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 618.72, ALogP 4.56, HBA 6, HBD 4, PSA 110.77, QED 0.24
Compound (SMILES): CCCc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: FDUNRVDGFUHUJI-XZWHSSHBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta42 production in human SHSY5Y-APP-swe cells
Measurement: IC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 617.73, ALogP 5.08, HBA 5, HBD 3, PSA 98.74, QED 0.26
Compound (SMILES): CC(C)Nc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: BQOZRTKLLZQOLL-XZWHSSHBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta42 production in human SHSY5Y-APP-swe cells
Measurement: IC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 632.75, ALogP 4.95, HBA 6, HBD 4, PSA 110.77, QED 0.23
Compound (SMILES): CCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: YEZDYUAEDBVCGS-URLMMPGGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta42 production in human SHSY5Y-APP-swe cells
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 635.71, ALogP 4.41, HBA 7, HBD 3, PSA 117.2, QED 0.25
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: XLBWUOMBCABEHD-URLMMPGGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta42 production in human SHSY5Y-APP-swe cells
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 634.72, ALogP 4.44, HBA 7, HBD 4, PSA 120, QED 0.22
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cnn(CC)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: FRCSXRRNAXDKOX-WUFINQPMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta42 production in human SHSY5Y-APP-swe cells
Measurement: IC50 = 1113 nM (pChEMBL 5.949999809265137)
Descriptors: MW 568.74, ALogP 2.76, HBA 8, HBD 4, PSA 128.59, QED 0.25
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: SHIKCAICRTZTAO-XZWHSSHBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta42 production in human SHSY5Y-APP-swe cells
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 580.75, ALogP 3.55, HBA 7, HBD 4, PSA 120, QED 0.24
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: OYRJVJLVRLQYHL-XZWHSSHBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta42 production in human SHSY5Y-APP-swe cells
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 616.73, ALogP 3.83, HBA 7, HBD 4, PSA 120, QED 0.23
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC)c2)c(F)c(N2CCCCS2(=O)=O)c1
InChIKey: UGVUREZIOUDVMM-LMSSTIIKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta42 production in human SHSY5Y-APP-swe cells
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 598.74, ALogP 3.69, HBA 7, HBD 4, PSA 120, QED 0.24
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cnn(CC)c2)c(F)c(N2CCCCS2(=O)=O)c1
InChIKey: KNUSIDUILOGCPF-AHKZPQOWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta42 production in human SHSY5Y-APP-swe cells
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 586.73, ALogP 2.9, HBA 8, HBD 4, PSA 128.59, QED 0.24
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)c(F)c(N2CCCCS2(=O)=O)c1
InChIKey: DGEILIRHSDUTDK-XTEPFMGCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta42 production in human SHSY5Y-APP-swe cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 636.71, ALogP 4.7, HBA 6, HBD 4, PSA 110.77, QED 0.21
Compound (SMILES): CC(=O)c1ccc(Oc2ccc(-c3ccc(-c4ccccc4Cl)n3CC(=O)NC(=N)N)cc2)cc1
InChIKey: MIEKBLPHNQZVQQ-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 486.96, ALogP 5.48, HBA 5, HBD 3, PSA 110.2, QED 0.18
Compound (SMILES): CNC(=O)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@](C)(O)[C@@H]1O
InChIKey: IQPCHXGNQWZETD-UOYMAUKRSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as activation of adenylyl cyclase activity
Measurement: Ki = 8350 nM (pChEMBL 5.079999923706055)
Descriptors: MW 440.89, ALogP 1.2, HBA 10, HBD 4, PSA 143.65, QED 0.5
Compound (SMILES): CNC(=S)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@](C)(O)[C@@H]1O
InChIKey: HRNDSWNULCAEJC-UOYMAUKRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 456.96, ALogP 1.36, HBA 10, HBD 4, PSA 126.58, QED 0.39
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NC3CCCC3)ncnc21
InChIKey: BVOLJUDYJILMMW-QTDMDRALSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CGS21680 from adenosine A1 receptor in bovine striatum membrane
Measurement: Ki = 7230 nM (pChEMBL 5.139999866485596)
Descriptors: MW 349.39, ALogP 0.18, HBA 9, HBD 4, PSA 125.55, QED 0.62
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NC3CCCC3)nc(Cl)nc21
InChIKey: MMPAUXMIDJWGFO-ROMFRFKVSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity for human adenosine A2b receptor subtype expressed in CHO cells
Measurement: Ki = 37600 nM (pChEMBL 4.420000076293945)
Descriptors: MW 383.84, ALogP 0.84, HBA 9, HBD 4, PSA 125.55, QED 0.57
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N[C@@H]3CCOC3)ncnc21
InChIKey: BPEIIXZHZSYVFH-LVSZHXFLSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as activation of adenylyl cyclase activity
Measurement: Ki = 4440 nM (pChEMBL 5.349999904632568)
Descriptors: MW 351.36, ALogP -0.97, HBA 10, HBD 4, PSA 134.78, QED 0.55
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: XEAJNSCYKKKRRS-KWGHVAAJSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 34600 nM (pChEMBL 4.460000038146973)
Descriptors: MW 371.78, ALogP -0.71, HBA 10, HBD 4, PSA 134.78, QED 0.51
Compound (SMILES): O=C(Nc1cc2ccccc2oc1=O)c1ccccc1
InChIKey: RXHSXTPNFVSJKM-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 265.27, ALogP 3.05, HBA 3, HBD 1, PSA 59.31, QED 0.72
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N[C@@H]3CCOC3)nc(Cl)nc21
InChIKey: PKAKDOUFCOQHOJ-RAPCHXAISA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as activation of adenylyl cyclase activity
Measurement: Ki = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 385.81, ALogP -0.32, HBA 10, HBD 4, PSA 134.78, QED 0.52
Compound (SMILES): NC1CCN(Cc2ccn3ncnc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4F)c23)CC1
InChIKey: YQQFRBUHZZNTGY-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 535.56, ALogP 3.61, HBA 8, HBD 3, PSA 126.88, QED 0.33
Compound (SMILES): C=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1cccc(Cl)c1
InChIKey: DZTFRDMOGLIUFL-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  79460 nM (pChEMBL 4.099999904632568)
Descriptors: MW 401.88, ALogP 4.17, HBA 7, HBD 2, PSA 88.24, QED 0.27
Compound (SMILES): COc1ccc(-n2nnnc2SCC(=O)c2ccc(O)c(O)c2)cc1
InChIKey: GDWOAVFPULCMCY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 358.38, ALogP 2.06, HBA 9, HBD 2, PSA 110.36, QED 0.39
Compound (SMILES): Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3cccnc3)CC2)CC1
InChIKey: DDVVRHNNOPQPGB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.66, ALogP 4.63, HBA 5, HBD 0, PSA 66.62, QED 0.38
Compound (SMILES): Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: ZWVZORIKUNOTCS-OAQYLSRUSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Concentration required to inhibit cytochrome P450 isozyme CYP1A2 in vitro by 50%
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 479.97, ALogP 3.86, HBA 6, HBD 4, PSA 106.27, QED 0.33
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: DQDBCHHEIKQPJD-ODKJCKIQSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTSR1 in human HT-29 cells assessed as induction of intracellular Ca2+ mobilization by fura-2 dye-based spectrofluorimetric analysis
Measurement: EC50 = 1.318 nM (pChEMBL 8.880000114440918)
Descriptors: MW 817.01, ALogP -1.1, HBA 10, HBD 13, PSA 344.06, QED 0.03
Compound (SMILES): NC(=O)c1c(OCc2c(F)cc(Br)cc2F)nsc1NC(=O)NCCCCN1CCCC1
InChIKey: HXHAJRMTJXHJJZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC42BPA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 532.41, ALogP 3.86, HBA 6, HBD 3, PSA 109.58, QED 0.4
Compound (SMILES): CO/N=C(\C)c1ccc2c(c1)c1c3c(c4c(c1n2CC(C)C)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: UGGGUUOMJJSLOR-FJEPWZHXSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 455.56, ALogP 4.56, HBA 6, HBD 1, PSA 73.44, QED 0.36
Compound (SMILES): CC[C@@H](C)Nc1ncc(C(=O)Nc2cc(C(=O)NC)ccc2C)s1
InChIKey: OYOUIHFZUAKCEF-LLVKDONJSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha expressed in Escherichia coli using MBP as substrate preincubated for 10 mins prior to substrate addition measured after 45 mins by microbeta scintillation counting analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 346.46, ALogP 3.27, HBA 5, HBD 3, PSA 83.12, QED 0.75
Compound (SMILES): CN(C)S(=O)(=O)NC(=O)CCCc1c(-c2ccc(F)cc2)[nH]c2ccc(C#N)cc12
InChIKey: ANXLTXNOZIKJSV-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 428.49, ALogP 3.09, HBA 4, HBD 2, PSA 106.06, QED 0.6
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccccc1
InChIKey: ILEJORXRDPNPIM-OAHLLOKOSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of [125I]hCXCL8 from human CXCR1 receptor expressed in BaF3 cells
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 393.44, ALogP 3, HBA 6, HBD 3, PSA 98.74, QED 0.42
Compound (SMILES): C[C@@](N)(C(=O)O)c1ccc(C(=O)O)cc1
InChIKey: DNCAZYRLRMTVSF-JTQLQIEISA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 209.2, ALogP 0.64, HBA 3, HBD 3, PSA 100.62, QED 0.68
Compound (SMILES): Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)O)c1
InChIKey: KHPKQFYUPIUARC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 293.73, ALogP 4.16, HBA 2, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): CCCCC(=O)Oc1cccc2c1-c1cccc3c1[C@@H](C2)N(CCC)CC3
InChIKey: JGCVBGVDWQJTDF-HXUWFJFHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from rat dopamine D1 receptor
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 363.5, ALogP 5.31, HBA 3, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): C#CCN[C@@H]1CCc2ccc(OC(=O)N(C)CC)cc21
InChIKey: LHXOCOHMBFOVJS-OAHLLOKOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate pretreated for 10 mins followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 272.35, ALogP 2.35, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)COc3cccc(CN(C)C)c3)nc(-c3ccc(C)o3)n2)n1
InChIKey: IGEDPAQDLDJKOH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of human recombinant adenosine A1 receptor
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 460.54, ALogP 3.93, HBA 8, HBD 1, PSA 98.31, QED 0.43
Compound (SMILES): CN1CCc2ccc3[nH]c(=O)c4cccc5c4c3c2[C@H]1C5
InChIKey: GTFWUPYRBYXCRC-CQSZACIVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]5-HT from rat SERT
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 276.34, ALogP 2.77, HBA 2, HBD 1, PSA 36.1, QED 0.64
Compound (SMILES): Cc1cc2occ(CN(C)CCN(C)Cc3cn(-c4cccc(C(F)(F)F)c4)c4ccccc34)c(=O)c2cc1C
InChIKey: JZNXLPPJRFFECJ-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to GST-tagged human TNF-alpha by fluorescence assay in presence of 10 % PEG3350 as solvent
Measurement: Kd = 8440 nM (pChEMBL 5.070000171661377)
Descriptors: MW 547.62, ALogP 6.94, HBA 5, HBD 0, PSA 41.62, QED 0.21
Compound (SMILES): Oc1c(Br)cc(Br)cc1Oc1ccc(Br)cc1Br
InChIKey: QEPYTQFGTBSZQY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 501.79, ALogP 6.23, HBA 2, HBD 1, PSA 29.46, QED 0.53
Compound (SMILES): NC1=N/C(=C2/CCNC(=O)c3[nH]ccc32)C(=O)N1
InChIKey: JYRJOQGKGMHTOO-VURMDHGXSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: In vitro inhibitory concentration against checkpoint kinase 2 (Chk2) by using [gamma-33P]-ATP] as radioligand
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 245.24, ALogP -0.7, HBA 4, HBD 4, PSA 112.37, QED 0.45
Compound (SMILES): NC(=O)Nc1sc(-c2ccc(F)cc2)cc1C(N)=O
InChIKey: SAYGKHKXGCPTLX-UHFFFAOYSA-N
Target: Interferon-induced, double-stranded RNA-activated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P19525
Assay: Inhibition of human recombinant PKR autophosphorylation using poly[I:C] after 10 mins by luminescent assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 279.3, ALogP 2.14, HBA 3, HBD 3, PSA 98.21, QED 0.8
Compound (SMILES): CN1C(=N)N(C)/C(=C/c2c[nH]c3ccccc23)C1=O
InChIKey: AZGOVLGMSGAOMP-FZYUQVBKSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in Flp-IN HEK cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 254.29, ALogP 1.85, HBA 2, HBD 2, PSA 63.19, QED 0.76
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)/C(=C/c2c[nH]c3cc(Br)ccc23)NC1=O
InChIKey: YYFNNPXWRXQUPR-JVXNRYDGSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [1,2-3H]5-carboxamidotryptamine from human 5HT5A receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 419.28, ALogP 1.15, HBA 3, HBD 6, PSA 135.89, QED 0.19
Compound (SMILES): O[C@]12C=C(c3nccc4c3[nH]c3ccccc34)[C@@H]3CCN(CCCC/C=C\CC1)C[C@@]31C[C@@H]3/C=C\CCCCN3[C@H]12
InChIKey: FUCSLKWLLSEMDQ-MKYGIPPKSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Non-competitive inhibition of microsomal ACAT in human MDM using [14C]oleoyl-CoA as substrate assessed as formation of cholesteryl [14C]-oleate after 24 hrs
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 548.78, ALogP 6.86, HBA 4, HBD 2, PSA 55.39, QED 0.33
Compound (SMILES): CNC(=N)NCCC[C@H](N)C(=O)O
InChIKey: NTNWOCRCBQPEKQ-YFKPBYRVSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory constant for the inhibition of human Endothelial nitric oxide synthase
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 188.23, ALogP -1.08, HBA 3, HBD 5, PSA 111.23, QED 0.21
Compound (SMILES): Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
InChIKey: AXVLWKBVIHOIQB-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 452.51, ALogP 5.01, HBA 5, HBD 3, PSA 106.34, QED 0.34
Compound (SMILES): COC(=O)NCc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2N)cc1
InChIKey: QLRRIESOGZTMDR-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 375.43, ALogP 4.04, HBA 4, HBD 3, PSA 93.45, QED 0.59
Compound (SMILES): CCOC(=O)NCc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIKey: OQUHEOGMDDNVOX-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 395.48, ALogP 4.5, HBA 5, HBD 3, PSA 93.45, QED 0.54