lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: HRNLUBSXIHFDHP-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 homogeneous fluorescence release assay
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 396.45, ALogP 3.99, HBA 6, HBD 3, PSA 105.82, QED 0.43
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCNC(=N)N
InChIKey: KAGLWQUWUNBAOO-KSZLIROESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: In vitro Enzyme Inhibitory activity measured against Coagulation factor X
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 416.53, ALogP -0.24, HBA 5, HBD 5, PSA 140.41, QED 0.15
Compound (SMILES): Cc1oc(-c2cccc(Cl)c2)nc1CCOc1cccc(C[C@@H]2C(=O)N(c3ccc(C(C)(C)C)cc3)[C@@H]2C(=O)O)c1
InChIKey: RFKDHOWUSOAINF-YTMVLYRLSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 573.09, ALogP 6.88, HBA 5, HBD 1, PSA 92.87, QED 0.22
Compound (SMILES): COc1ccc(N2C(=O)[C@@H](Cc3cccc(OCCc4nc(-c5ccccc5)oc4C)c3)[C@H]2C(=O)O)cc1
InChIKey: DKIUFVFEAUCDLY-BDYUSTAISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by FLIPR assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 512.56, ALogP 4.94, HBA 6, HBD 1, PSA 102.1, QED 0.3
Compound (SMILES): CCOc1ccc(/C=C2\SC(=S)NC2=O)cc1OC
InChIKey: QIXJUMOJAZGOCD-XFFZJAGNSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 295.39, ALogP 2.58, HBA 5, HBD 1, PSA 47.56, QED 0.68
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIKey: QRBIRSCLEVEODD-BDTNDASRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was tested for inhibition of gel-filtered platelet (GFP) aggregation induced by alpha-thrombin
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 549.7, ALogP 1.84, HBA 7, HBD 4, PSA 155.8, QED 0.12
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO
InChIKey: NCNRHFGMJRPRSK-MDZDMXLPSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Competitive inhibition of HDAC6 using KI-104 as substrate by fluorescence assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 318.35, ALogP 2.01, HBA 4, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCC(O)CC2)n1
InChIKey: ZQUSFAUAYSEREK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RET
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 368.41, ALogP 3.63, HBA 6, HBD 1, PSA 73.06, QED 0.76
Compound (SMILES): COc1cccc(-c2nc(CCOc3cccc(C[C@@H]4C(=O)N(c5ccc(C(C)(C)C)cc5)[C@@H]4C(=O)O)c3)c(C)o2)c1
InChIKey: LPCDOMMRICKOBC-JDXGNMNLSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 568.67, ALogP 6.24, HBA 6, HBD 1, PSA 102.1, QED 0.23
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H]2C(=O)N(c3ccc(C(C)(C)C)cc3)[C@@H]2C(=O)O)cc1
InChIKey: HWOKKMFQJSXDKU-YTMVLYRLSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 538.64, ALogP 6.23, HBA 5, HBD 1, PSA 92.87, QED 0.25
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: UPNUIXSCZBYVBB-JVFUWBCBSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.54, ALogP 3.05, HBA 4, HBD 3, PSA 89.87, QED 0.61
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(C[C@@H]2C(=O)N(c3ccc(C(C)(C)C)cc3)[C@@H]2C(=O)O)c1
InChIKey: XRVNSFDHOMAYDC-YTMVLYRLSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 538.64, ALogP 6.23, HBA 5, HBD 1, PSA 92.87, QED 0.25
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)nc1CCOc1cccc(C[C@@H]2C(=O)N(c3ccc(C(C)(C)C)cc3)[C@@H]2C(=O)O)c1
InChIKey: JTGDXZKJMAMXST-YTMVLYRLSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 573.09, ALogP 6.88, HBA 5, HBD 1, PSA 92.87, QED 0.22
Compound (SMILES): Cc1csc2c(N[C@@H](C)CN3CCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)CC3)ncnc12
InChIKey: BPRNMVDTWIHULJ-AWEZNQCLSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 9772.37 nM (pChEMBL 5.010000228881836)
Descriptors: MW 500.48, ALogP 4.11, HBA 7, HBD 1, PSA 78.43, QED 0.55
Compound (SMILES): C[C@H]1CN(c2ccc(C(=O)Nc3cc(-c4ccccc4)ccc3N)cn2)CCN1C(=O)OCc1ccccc1
InChIKey: KESMZCYRWONIJD-QFIPXVFZSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 521.62, ALogP 5.43, HBA 6, HBD 2, PSA 100.79, QED 0.33
Compound (SMILES): Nc1ccccc1NC(=O)c1ccccc1
InChIKey: RFDVMOUXHKTCDO-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 212.25, ALogP 2.52, HBA 2, HBD 2, PSA 55.12, QED 0.75
Compound (SMILES): Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccccc1
InChIKey: ZWLFHHHQRUYIBT-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 288.35, ALogP 4.19, HBA 2, HBD 2, PSA 55.12, QED 0.71
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccccc1
InChIKey: UVIOPWAIOGENCM-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 294.38, ALogP 4.25, HBA 3, HBD 2, PSA 55.12, QED 0.71
Compound (SMILES): O=C(N[C@@H]1CCOC[C@@H]1C(=O)NO)c1ccc(Cc2c(C(F)(F)F)nn3ccccc23)cc1
InChIKey: SXDMGWZDRWQMPS-DLBZAZTESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: Ki > 5025 nM (pChEMBL 5.298999786376953)
Descriptors: MW 462.43, ALogP 2.58, HBA 6, HBD 3, PSA 104.96, QED 0.4
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1[C@H](CC#N)COc1ccccc1O
InChIKey: SLPRBNYHIRCQPB-RTBURBONSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using 7-benzyloxyresorufin as a substrate
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 479.54, ALogP 2.02, HBA 10, HBD 3, PSA 161.2, QED 0.35
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1[C@H](CC#N)COc1ccccn1
InChIKey: UPJVOWNSAUCCBH-RTBURBONSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using 7-benzyloxyresorufin as a substrate
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 464.53, ALogP 1.71, HBA 10, HBD 2, PSA 153.86, QED 0.41
Compound (SMILES): Nc1ccc(-c2ccccc2)cc1NC(=O)c1cccnc1
InChIKey: RAJXTGVDLBIWMD-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 expressed in mammalian cells
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 289.34, ALogP 3.58, HBA 3, HBD 2, PSA 68.01, QED 0.72
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1cccnc1
InChIKey: VHWNADCYYRKHOX-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 expressed in mammalian cells
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 295.37, ALogP 3.64, HBA 4, HBD 2, PSA 68.01, QED 0.72
Compound (SMILES): Cc1c(C(=O)N(C)Cc2ccccc2)oc2ccc(S(=O)(=O)N3CCCC3)cc12
InChIKey: PDTSLVFLOQNGHA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 412.51, ALogP 3.8, HBA 4, HBD 0, PSA 70.83, QED 0.64
Compound (SMILES): CN1CCN(CCc2ccc(Nc3ncc4c(=O)c(C(N)=O)cn(-c5ccc6c(c5)CCC6)c4n3)cc2)CC1
InChIKey: KLHJDCUHOKZNOP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta by fluorescence polarization competition immunoassay
Measurement: IC50 > 42000 nM (pChEMBL 4.376999855041504)
Descriptors: MW 523.64, ALogP 2.9, HBA 8, HBD 2, PSA 109.38, QED 0.38
Compound (SMILES): CCOc1c2c(c(OCC)c3ncccc13)CN(c1ccc(CS(=O)(=O)NC(=O)Cc3ccccc3OC)cc1C)C2=O
InChIKey: WVLIUERFVJYBNY-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity to human IP receptor expressed in HEK293 cells
Measurement: Ki > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 603.7, ALogP 4.7, HBA 8, HBD 1, PSA 124.13, QED 0.26
Compound (SMILES): COc1cccc(OC)c1C1(C(=O)NS(=O)(=O)Cc2ccc(N3Cc4c(c(OCC(F)(F)F)c5cccnc5c4OCC(F)(F)F)C3=O)c(C)c2)CC1
InChIKey: FJMQKJOWJVMHPQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to human EP1 receptor expressed in HEK293 cells
Measurement: Ki > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 767.7, ALogP 6.28, HBA 9, HBD 1, PSA 133.36, QED 0.17
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(=O)c(C(N)=O)cn(-c5ccc6c(c5)CCC6)c4n3)cc2)CC1
InChIKey: SHCFJIXSPWRTLY-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of Fms-mediated CSF1-stimulated mouse BMDM proliferation by bromodeoxyuridine incorporation assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 495.59, ALogP 2.86, HBA 8, HBD 2, PSA 109.38, QED 0.44
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: HRNLUBSXIHFDHP-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human recombinant HDAC11 homogeneous fluorescence release assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 396.45, ALogP 3.99, HBA 6, HBD 3, PSA 105.82, QED 0.43
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCNC(=N)N
InChIKey: KAGLWQUWUNBAOO-KSZLIROESA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: In vitro Enzyme Inhibitory activity against t-PA(Tissue plasminogen activator).
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 416.53, ALogP -0.24, HBA 5, HBD 5, PSA 140.41, QED 0.15
Compound (SMILES): CCOc1ccc(/C=C2\SC(=S)NC2=O)cc1OC
InChIKey: QIXJUMOJAZGOCD-XFFZJAGNSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 295.39, ALogP 2.58, HBA 5, HBD 1, PSA 47.56, QED 0.68
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO
InChIKey: NCNRHFGMJRPRSK-MDZDMXLPSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Competitive inhibition of HDAC7 using KI-104 as substrate by fluorescence assay
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 318.35, ALogP 2.01, HBA 4, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCC(O)CC2)n1
InChIKey: ZQUSFAUAYSEREK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIAA1811
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 368.41, ALogP 3.63, HBA 6, HBD 1, PSA 73.06, QED 0.76
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: UPNUIXSCZBYVBB-JVFUWBCBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.54, ALogP 3.05, HBA 4, HBD 3, PSA 89.87, QED 0.61
Compound (SMILES): Cc1csc2c(N[C@@H](C)CN3CCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)CC3)ncnc12
InChIKey: BPRNMVDTWIHULJ-AWEZNQCLSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Antagonist activity at human LPA3 receptor expressed in HeLa cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 38904.51 nM (pChEMBL 4.409999847412109)
Descriptors: MW 500.48, ALogP 4.11, HBA 7, HBD 1, PSA 78.43, QED 0.55
Compound (SMILES): Nc1ccccc1NC(=O)c1ccccc1
InChIKey: RFDVMOUXHKTCDO-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 212.25, ALogP 2.52, HBA 2, HBD 2, PSA 55.12, QED 0.75
Compound (SMILES): Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccccc1
InChIKey: ZWLFHHHQRUYIBT-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 288.35, ALogP 4.19, HBA 2, HBD 2, PSA 55.12, QED 0.71
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccccc1
InChIKey: UVIOPWAIOGENCM-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 294.38, ALogP 4.25, HBA 3, HBD 2, PSA 55.12, QED 0.71
Compound (SMILES): O=C(N[C@@H]1CCOC[C@@H]1C(=O)NO)c1ccc(Cc2c(C(F)(F)F)nn3ccccc23)cc1
InChIKey: SXDMGWZDRWQMPS-DLBZAZTESA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8
Measurement: Ki > 3058 nM (pChEMBL 5.514999866485596)
Descriptors: MW 462.43, ALogP 2.58, HBA 6, HBD 3, PSA 104.96, QED 0.4
Compound (SMILES): Nc1ccc(-c2ccccc2)cc1NC(=O)c1cccnc1
InChIKey: RAJXTGVDLBIWMD-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 expressed in mammalian cells
Measurement: IC50 = 11350 nM (pChEMBL 4.949999809265137)
Descriptors: MW 289.34, ALogP 3.58, HBA 3, HBD 2, PSA 68.01, QED 0.72
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1cccnc1
InChIKey: VHWNADCYYRKHOX-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 expressed in mammalian cells
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 295.37, ALogP 3.64, HBA 4, HBD 2, PSA 68.01, QED 0.72
Compound (SMILES): Cc1c(C(=O)N(C)Cc2ccccc2)oc2ccc(S(=O)(=O)N3CCCC3)cc12
InChIKey: PDTSLVFLOQNGHA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 412.51, ALogP 3.8, HBA 4, HBD 0, PSA 70.83, QED 0.64
Compound (SMILES): CN1CCN(CCc2ccc(Nc3ncc4c(=O)c(C(N)=O)cn(-c5ccc6c(c5)CCC6)c4n3)cc2)CC1
InChIKey: KLHJDCUHOKZNOP-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRKbeta by fluorescence polarization competition immunoassay
Measurement: IC50 > 42000 nM (pChEMBL 4.376999855041504)
Descriptors: MW 523.64, ALogP 2.9, HBA 8, HBD 2, PSA 109.38, QED 0.38
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: HRNLUBSXIHFDHP-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 homogeneous fluorescence release assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.45, ALogP 3.99, HBA 6, HBD 3, PSA 105.82, QED 0.43
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCNC(=N)N
InChIKey: KAGLWQUWUNBAOO-KSZLIROESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for the inhibition of thrombin using the synthetic substrate chromozym TH
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 416.53, ALogP -0.24, HBA 5, HBD 5, PSA 140.41, QED 0.15
Compound (SMILES): CCOc1ccc(/C=C2\SC(=S)NC2=O)cc1OC
InChIKey: QIXJUMOJAZGOCD-XFFZJAGNSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 295.39, ALogP 2.58, HBA 5, HBD 1, PSA 47.56, QED 0.68
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO
InChIKey: NCNRHFGMJRPRSK-MDZDMXLPSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Competitive inhibition of HDAC8 using KI-104 as substrate by fluorescence assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 318.35, ALogP 2.01, HBA 4, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCC(O)CC2)n1
InChIKey: ZQUSFAUAYSEREK-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G3
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 368.41, ALogP 3.63, HBA 6, HBD 1, PSA 73.06, QED 0.76
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: UPNUIXSCZBYVBB-JVFUWBCBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.54, ALogP 3.05, HBA 4, HBD 3, PSA 89.87, QED 0.61
Compound (SMILES): Cc1csc2c(N[C@@H](C)CN3CCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)CC3)ncnc12
InChIKey: BPRNMVDTWIHULJ-AWEZNQCLSA-N
Target: Lysophosphatidic acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99677
Assay: Antagonist activity at human LPA4 receptor expressed in CHO cells assessed as inhibition of LPA-induced cAMP accumulation pretreated for 30 mins followed by LPA stimulation and measured after 1 hr
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 500.48, ALogP 4.11, HBA 7, HBD 1, PSA 78.43, QED 0.55
Compound (SMILES): Nc1ccccc1NC(=O)c1ccccc1
InChIKey: RFDVMOUXHKTCDO-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 212.25, ALogP 2.52, HBA 2, HBD 2, PSA 55.12, QED 0.75
Compound (SMILES): Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccccc1
InChIKey: ZWLFHHHQRUYIBT-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 preincubated for 24 hrs followed by 1 hr reaction with substrate by protease coupled end-point assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 288.35, ALogP 4.19, HBA 2, HBD 2, PSA 55.12, QED 0.71
Compound (SMILES): O=C(N[C@@H]1CCOC[C@@H]1C(=O)NO)c1ccc(Cc2c(C(F)(F)F)nn3ccccc23)cc1
InChIKey: SXDMGWZDRWQMPS-DLBZAZTESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: Ki > 4501 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 462.43, ALogP 2.58, HBA 6, HBD 3, PSA 104.96, QED 0.4
Compound (SMILES): Cc1c(C(=O)N(C)Cc2ccccc2)oc2ccc(S(=O)(=O)N3CCCC3)cc12
InChIKey: PDTSLVFLOQNGHA-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 412.51, ALogP 3.8, HBA 4, HBD 0, PSA 70.83, QED 0.64
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: HRNLUBSXIHFDHP-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human recombinant HDAC5 homogeneous fluorescence release assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.45, ALogP 3.99, HBA 6, HBD 3, PSA 105.82, QED 0.43
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCNC(=N)N
InChIKey: KAGLWQUWUNBAOO-KSZLIROESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 416.53, ALogP -0.24, HBA 5, HBD 5, PSA 140.41, QED 0.15
Compound (SMILES): CCOc1ccc(/C=C2\SC(=S)NC2=O)cc1OC
InChIKey: QIXJUMOJAZGOCD-XFFZJAGNSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 295.39, ALogP 2.58, HBA 5, HBD 1, PSA 47.56, QED 0.68
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO
InChIKey: NCNRHFGMJRPRSK-MDZDMXLPSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Competitive inhibition of HDAC9 using KI-104 as substrate by fluorescence assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 318.35, ALogP 2.01, HBA 4, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCC(O)CC2)n1
InChIKey: ZQUSFAUAYSEREK-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 368.41, ALogP 3.63, HBA 6, HBD 1, PSA 73.06, QED 0.76
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: UPNUIXSCZBYVBB-JVFUWBCBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.54, ALogP 3.05, HBA 4, HBD 3, PSA 89.87, QED 0.61
Compound (SMILES): Cc1csc2c(N[C@@H](C)CN3CCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)CC3)ncnc12
InChIKey: BPRNMVDTWIHULJ-AWEZNQCLSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Antagonist activity at human LPA5 receptor expressed in HeLa cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 500.48, ALogP 4.11, HBA 7, HBD 1, PSA 78.43, QED 0.55
Compound (SMILES): Nc1ccccc1NC(=O)c1ccccc1
InChIKey: RFDVMOUXHKTCDO-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 212.25, ALogP 2.52, HBA 2, HBD 2, PSA 55.12, QED 0.75
Compound (SMILES): Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccccc1
InChIKey: ZWLFHHHQRUYIBT-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 preincubated for 1 hr with substrate by protease coupled end-point assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 288.35, ALogP 4.19, HBA 2, HBD 2, PSA 55.12, QED 0.71
Compound (SMILES): O=C(N[C@@H]1CCOC[C@@H]1C(=O)NO)c1ccc(Cc2c(C(F)(F)F)nn3ccccc23)cc1
InChIKey: SXDMGWZDRWQMPS-DLBZAZTESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 462.43, ALogP 2.58, HBA 6, HBD 3, PSA 104.96, QED 0.4
Compound (SMILES): Cc1c(C(=O)N(C)Cc2ccccc2)oc2ccc(S(=O)(=O)N3CCCC3)cc12
InChIKey: PDTSLVFLOQNGHA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 412.51, ALogP 3.8, HBA 4, HBD 0, PSA 70.83, QED 0.64
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: HRNLUBSXIHFDHP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 homogeneous fluorescence release assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.45, ALogP 3.99, HBA 6, HBD 3, PSA 105.82, QED 0.43
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCNC(=N)N
InChIKey: KAGLWQUWUNBAOO-KSZLIROESA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition of bovine trypsin
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 416.53, ALogP -0.24, HBA 5, HBD 5, PSA 140.41, QED 0.15
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO
InChIKey: NCNRHFGMJRPRSK-MDZDMXLPSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Competitive inhibition of HDAC10 using KI-104 as substrate by fluorescence assay
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 318.35, ALogP 2.01, HBA 4, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCC(O)CC2)n1
InChIKey: ZQUSFAUAYSEREK-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 368.41, ALogP 3.63, HBA 6, HBD 1, PSA 73.06, QED 0.76
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: UPNUIXSCZBYVBB-JVFUWBCBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.54, ALogP 3.05, HBA 4, HBD 3, PSA 89.87, QED 0.61
Compound (SMILES): Cc1csc2c(N[C@@H](C)CN3CCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)CC3)ncnc12
InChIKey: BPRNMVDTWIHULJ-AWEZNQCLSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: PDSP Secondary Binding target: ADRB3 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 8877.69 nM (pChEMBL 5.050000190734863)
Descriptors: MW 500.48, ALogP 4.11, HBA 7, HBD 1, PSA 78.43, QED 0.55
Compound (SMILES): Nc1ccccc1NC(=O)c1ccccc1
InChIKey: RFDVMOUXHKTCDO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 212.25, ALogP 2.52, HBA 2, HBD 2, PSA 55.12, QED 0.75
Compound (SMILES): Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccccc1
InChIKey: ZWLFHHHQRUYIBT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 5 mins measured after 35 mins by spectrofluorometric analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 288.35, ALogP 4.19, HBA 2, HBD 2, PSA 55.12, QED 0.71
Compound (SMILES): O=C(N[C@@H]1CCOC[C@@H]1C(=O)NO)c1ccc(Cc2c(C(F)(F)F)nn3ccccc23)cc1
InChIKey: SXDMGWZDRWQMPS-DLBZAZTESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: Ki > 4946 nM (pChEMBL 5.306000232696533)
Descriptors: MW 462.43, ALogP 2.58, HBA 6, HBD 3, PSA 104.96, QED 0.4
Compound (SMILES): Cc1c(C(=O)N(C)Cc2ccccc2)oc2ccc(S(=O)(=O)N3CCCC3)cc12
InChIKey: PDTSLVFLOQNGHA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 412.51, ALogP 3.8, HBA 4, HBD 0, PSA 70.83, QED 0.64
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: HRNLUBSXIHFDHP-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human recombinant HDAC7 homogeneous fluorescence release assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.45, ALogP 3.99, HBA 6, HBD 3, PSA 105.82, QED 0.43
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCNC(=N)N
InChIKey: KAGLWQUWUNBAOO-KSZLIROESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin induced platelet aggregation
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 416.53, ALogP -0.24, HBA 5, HBD 5, PSA 140.41, QED 0.15
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO
InChIKey: NCNRHFGMJRPRSK-MDZDMXLPSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Competitive inhibition of HDAC11 using KI-104 as substrate by fluorescence assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 318.35, ALogP 2.01, HBA 4, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCC(O)CC2)n1
InChIKey: ZQUSFAUAYSEREK-UHFFFAOYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TOPK
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 368.41, ALogP 3.63, HBA 6, HBD 1, PSA 73.06, QED 0.76
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: UPNUIXSCZBYVBB-JVFUWBCBSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.54, ALogP 3.05, HBA 4, HBD 3, PSA 89.87, QED 0.61
Compound (SMILES): Cc1csc2c(N[C@@H](C)CN3CCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)CC3)ncnc12
InChIKey: BPRNMVDTWIHULJ-AWEZNQCLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: PDSP Secondary Binding target: DRD3 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 580.7 nM (pChEMBL 6.239999771118164)
Descriptors: MW 500.48, ALogP 4.11, HBA 7, HBD 1, PSA 78.43, QED 0.55
Compound (SMILES): Nc1ccccc1NC(=O)c1ccccc1
InChIKey: RFDVMOUXHKTCDO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 212.25, ALogP 2.52, HBA 2, HBD 2, PSA 55.12, QED 0.75
Compound (SMILES): Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccccc1
InChIKey: ZWLFHHHQRUYIBT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 3 hrs measured after 35 mins by spectrofluorometric analysis
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 288.35, ALogP 4.19, HBA 2, HBD 2, PSA 55.12, QED 0.71
Compound (SMILES): Cc1c(C(=O)N(C)Cc2ccccc2)oc2ccc(S(=O)(=O)N3CCCC3)cc12
InChIKey: PDTSLVFLOQNGHA-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 412.51, ALogP 3.8, HBA 4, HBD 0, PSA 70.83, QED 0.64
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: HRNLUBSXIHFDHP-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 homogeneous fluorescence release assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.45, ALogP 3.99, HBA 6, HBD 3, PSA 105.82, QED 0.43
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCNC(=N)N
InChIKey: KAGLWQUWUNBAOO-KSZLIROESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity determined against human alpha thrombin
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 416.53, ALogP -0.24, HBA 5, HBD 5, PSA 140.41, QED 0.15
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO
InChIKey: NCNRHFGMJRPRSK-MDZDMXLPSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 318.35, ALogP 2.01, HBA 4, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCC(O)CC2)n1
InChIKey: ZQUSFAUAYSEREK-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKG1
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 368.41, ALogP 3.63, HBA 6, HBD 1, PSA 73.06, QED 0.76
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: UPNUIXSCZBYVBB-JVFUWBCBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.54, ALogP 3.05, HBA 4, HBD 3, PSA 89.87, QED 0.61
Compound (SMILES): Cc1csc2c(N[C@@H](C)CN3CCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)CC3)ncnc12
InChIKey: BPRNMVDTWIHULJ-AWEZNQCLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PDSP Secondary Binding target: OPRK1 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 493.97 nM (pChEMBL 6.309999942779541)
Descriptors: MW 500.48, ALogP 4.11, HBA 7, HBD 1, PSA 78.43, QED 0.55
Compound (SMILES): Nc1ccccc1NC(=O)c1ccccc1
InChIKey: RFDVMOUXHKTCDO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 212.25, ALogP 2.52, HBA 2, HBD 2, PSA 55.12, QED 0.75
Compound (SMILES): Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccccc1
InChIKey: ZWLFHHHQRUYIBT-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 5 mins measured after 35 mins by spectrofluorometric analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 288.35, ALogP 4.19, HBA 2, HBD 2, PSA 55.12, QED 0.71
Compound (SMILES): Cc1c(C(=O)N(C)Cc2ccccc2)oc2ccc(S(=O)(=O)N3CCCC3)cc12
InChIKey: PDTSLVFLOQNGHA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 412.51, ALogP 3.8, HBA 4, HBD 0, PSA 70.83, QED 0.64
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: HRNLUBSXIHFDHP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 396.45, ALogP 3.99, HBA 6, HBD 3, PSA 105.82, QED 0.43
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCNC(=N)N
InChIKey: KAGLWQUWUNBAOO-KSZLIROESA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 416.53, ALogP -0.24, HBA 5, HBD 5, PSA 140.41, QED 0.15
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO
InChIKey: NCNRHFGMJRPRSK-MDZDMXLPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 318.35, ALogP 2.01, HBA 4, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCC(O)CC2)n1
InChIKey: ZQUSFAUAYSEREK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKD2
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 368.41, ALogP 3.63, HBA 6, HBD 1, PSA 73.06, QED 0.76
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: UPNUIXSCZBYVBB-JVFUWBCBSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.54, ALogP 3.05, HBA 4, HBD 3, PSA 89.87, QED 0.61
Compound (SMILES): Cc1csc2c(N[C@@H](C)CN3CCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)CC3)ncnc12
InChIKey: BPRNMVDTWIHULJ-AWEZNQCLSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: PDSP Secondary Binding target: SIGMAR1 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 958.29 nM (pChEMBL 6.019999980926514)
Descriptors: MW 500.48, ALogP 4.11, HBA 7, HBD 1, PSA 78.43, QED 0.55
Compound (SMILES): Nc1ccccc1NC(=O)c1ccccc1
InChIKey: RFDVMOUXHKTCDO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 212.25, ALogP 2.52, HBA 2, HBD 2, PSA 55.12, QED 0.75
Compound (SMILES): Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccccc1
InChIKey: ZWLFHHHQRUYIBT-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 3 hrs measured after 35 mins by spectrofluorometric analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 288.35, ALogP 4.19, HBA 2, HBD 2, PSA 55.12, QED 0.71
Compound (SMILES): Cc1c(C(=O)N(C)Cc2ccccc2)oc2ccc(S(=O)(=O)N3CCCC3)cc12
InChIKey: PDTSLVFLOQNGHA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 412.51, ALogP 3.8, HBA 4, HBD 0, PSA 70.83, QED 0.64
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: HRNLUBSXIHFDHP-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2
Measurement: Ki = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 396.45, ALogP 3.99, HBA 6, HBD 3, PSA 105.82, QED 0.43
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCNC(=N)N
InChIKey: KAGLWQUWUNBAOO-KSZLIROESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human alpha thrombin
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 416.53, ALogP -0.24, HBA 5, HBD 5, PSA 140.41, QED 0.15
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO
InChIKey: NCNRHFGMJRPRSK-MDZDMXLPSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 318.35, ALogP 2.01, HBA 4, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCC(O)CC2)n1
InChIKey: ZQUSFAUAYSEREK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase FRK (SINGLE PROTEIN), Homo sapiens
UniProt: P42685
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FRK
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 368.41, ALogP 3.63, HBA 6, HBD 1, PSA 73.06, QED 0.76
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: UPNUIXSCZBYVBB-JVFUWBCBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 424.54, ALogP 3.05, HBA 4, HBD 3, PSA 89.87, QED 0.61
Compound (SMILES): Cc1csc2c(N[C@@H](C)CN3CCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)CC3)ncnc12
InChIKey: BPRNMVDTWIHULJ-AWEZNQCLSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: PDSP Secondary Binding target: TMEM97 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 1999.86 nM (pChEMBL 5.699999809265137)
Descriptors: MW 500.48, ALogP 4.11, HBA 7, HBD 1, PSA 78.43, QED 0.55
Compound (SMILES): Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccccc1
InChIKey: ZWLFHHHQRUYIBT-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 24 hrs measured after 35 mins by spectrofluorometric analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 288.35, ALogP 4.19, HBA 2, HBD 2, PSA 55.12, QED 0.71
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: HRNLUBSXIHFDHP-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 396.45, ALogP 3.99, HBA 6, HBD 3, PSA 105.82, QED 0.43
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO
InChIKey: NCNRHFGMJRPRSK-MDZDMXLPSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9XYC7
Assay: Inhibition of HDAC1 in Plasmodium falciparum 3D7 nuclear extract using Ac-RGK(Ac)-AMC fluorogenic peptide as substrate preincubated for 1 hr followed by substrate addition measured after 10 min by fluorescence assay
Measurement: IC50 = 214.7 nM (pChEMBL 6.670000076293945)
Descriptors: MW 318.35, ALogP 2.01, HBA 4, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCC(O)CC2)n1
InChIKey: ZQUSFAUAYSEREK-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13237
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKG2
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 368.41, ALogP 3.63, HBA 6, HBD 1, PSA 73.06, QED 0.76
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: UPNUIXSCZBYVBB-JVFUWBCBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.54, ALogP 3.05, HBA 4, HBD 3, PSA 89.87, QED 0.61