lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1ccc(N2CCN(CCCCCc3cc4ccccn4n3)CC2)cc1
InChIKey: JSGXAYKHXNUQAX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human cloned dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 382.94, ALogP 4.52, HBA 4, HBD 0, PSA 23.78, QED 0.56
Compound (SMILES): CC(C)CN(CC(=O)NO)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: PZJJOMPTIHBGHO-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 362.45, ALogP 2.51, HBA 4, HBD 2, PSA 86.71, QED 0.59
Compound (SMILES): CC(C)ON(CC(=O)NO)S(=O)(=O)c1ccc(/C=C/c2ccc(-c3ccccc3)cc2)cc1
InChIKey: ZQBRASLBYJYZLM-CMDGGOBGSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 466.56, ALogP 4.36, HBA 5, HBD 2, PSA 95.94, QED 0.28
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N(CC(=O)NO)OC(C)C)s2)cc1
InChIKey: JSQUVSOHRBZSNW-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 400.48, ALogP 2.26, HBA 7, HBD 2, PSA 105.17, QED 0.52
Compound (SMILES): CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc1-2
InChIKey: RXZMYLDMFYNEIM-UHFFFAOYSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15067
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 460.59, ALogP 2.57, HBA 8, HBD 2, PSA 91.21, QED 0.62
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: CRGUBQLNLWTCPK-UDKWCLLRSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human carbonic anhydrase 6 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 324.33, ALogP -0.79, HBA 7, HBD 5, PSA 127.45, QED 0.45
Compound (SMILES): COc1ccc(OC)c(-c2nnc3ccc(-c4ccc(OC)c(O[C@@H]5CCOC5)c4)nn23)c1
InChIKey: HQUIEUONYYTHEW-QGZVFWFLSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human PDE4A by IMAP fluorescence polarization technology
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 448.48, ALogP 3.65, HBA 9, HBD 0, PSA 89.23, QED 0.42
Compound (SMILES): CCC1=C[C@@H]2CN(C1)Cc1c([nH]c3ccccc13)[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]31[C@@H]54)C2
InChIKey: GBABOYUKABKIAF-IELIFDKJSA-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 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 778.95, ALogP 4.75, HBA 11, HBD 2, PSA 133.87, QED 0.2
Compound (SMILES): CC1CCC=C(C[C@H](N)C(=O)O)c2c(O)noc21
InChIKey: OGDYFTNOLZTFCD-XDKWHASVSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Displacement of [3H]SYM from rat recombinant GluR7A expressed in baculovirus infected Sf9 cells
Measurement: Ki = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 252.27, ALogP 1.46, HBA 5, HBD 3, PSA 109.58, QED 0.75
Compound (SMILES): Cc1cc2cc(/N=C(/NC#N)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1
InChIKey: BQUXAJWDRCSKFN-IBGZPJMESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using BFC as substrate
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 436.52, ALogP 2.39, HBA 5, HBD 2, PSA 113.97, QED 0.33
Compound (SMILES): COc1cccc(Cc2cc(C)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)c1
InChIKey: ZTFCHNCSBHFPIV-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Biased agonist activity at human FPR1 expressed in FlpIn-CHO cells assessed as stimulation of ERK1/2 phosphorylation measured after 7 mins by Alphascreen assay
Measurement: EC50 = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 442.31, ALogP 3.55, HBA 5, HBD 1, PSA 73.22, QED 0.63
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(n2cncn2)CC1
InChIKey: AGJNHDXJGSWJRI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.39, ALogP 2.18, HBA 4, HBD 1, PSA 63.05, QED 0.94
Compound (SMILES): Cc1c(O)noc1C1CCN(C(=O)NC2CC2c2ccccc2)CC1
InChIKey: GQPZWGHDZGLONB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.41, ALogP 3.13, HBA 4, HBD 2, PSA 78.6, QED 0.9
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2nc3ccccc3o2)CC1
InChIKey: SJIHFYQHTFWHTM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.45, ALogP 4.27, HBA 3, HBD 1, PSA 58.37, QED 0.76
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCC(c2nc(-c3ccccn3)no2)CC1
InChIKey: FOJGGWIJRFOXIF-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of Cav 1.2 channel
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 417.39, ALogP 4.56, HBA 5, HBD 1, PSA 84.15, QED 0.68
Compound (SMILES): COc1cc(O)c(/C=C\C(=O)O)cc1[C@@H](O)CC(C)C
InChIKey: KXEZMFMTEVLUPQ-ZFDPJTLLSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 by stopped flow CO2 hydration assay
Measurement: IC50 = 27900 nM (pChEMBL 4.550000190734863)
Descriptors: MW 280.32, ALogP 2.58, HBA 4, HBD 3, PSA 86.99, QED 0.7
Compound (SMILES): CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: LUZRJRNZXALNLM-JGRZULCMSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: DRUGMATRIX: Alpha-1B adrenergic receptor radioligand binding (ligand: prazosin)
Measurement: Ki = 4.477 nM (pChEMBL 8.350000381469727)
Descriptors: MW 583.69, ALogP 2.08, HBA 6, HBD 3, PSA 118.21, QED 0.43
Compound (SMILES): CCCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1
InChIKey: STJLVHWMYQXCPB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1039.92 nM (pChEMBL 5.980000019073486)
Descriptors: MW 342.23, ALogP 3.65, HBA 5, HBD 0, PSA 49.17, QED 0.83
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(n2ccnn2)CC1
InChIKey: DIBROLGRIJOMRQ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of Cav 1.2 channel
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 311.39, ALogP 2.18, HBA 4, HBD 1, PSA 63.05, QED 0.94
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2nnco2)CC1
InChIKey: QYMLHNYPNZUQCL-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of Cav 1.2 channel
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.37, ALogP 2.51, HBA 4, HBD 1, PSA 71.26, QED 0.95
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2nc(-c3ccccc3C(F)(F)F)no2)CC1
InChIKey: AEUILRDAXLSTHQ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of Cav 1.2 channel
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 456.47, ALogP 5.2, HBA 4, HBD 1, PSA 71.26, QED 0.59
Compound (SMILES): COc1cccc2c1O[C@@H](c1ccc(OCCCN3CCCC3)cc1)[C@H](C)S2(=O)=O
InChIKey: CHCVZZOPCAVWNV-HTAPYJJXSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Inhibition of human histamine H2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.55, ALogP 3.86, HBA 6, HBD 0, PSA 65.07, QED 0.62
Compound (SMILES): c1ccc(C2=Nc3ccccc3OC2)cc1
InChIKey: YTRPWVZGQUCPKT-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 209.25, ALogP 3.2, HBA 2, HBD 0, PSA 21.59, QED 0.71
Compound (SMILES): O=C(CSc1nnc(-c2ccc(O)cc2)n1Cc1ccco1)c1cccs1
InChIKey: FKRJCHJCHZWRJG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 397.48, ALogP 4.33, HBA 8, HBD 1, PSA 81.15, QED 0.37
Compound (SMILES): Cc1c(Cc2ccc3ccccc3n2)c2cc(F)ccc2n1CC(=O)O
InChIKey: FATGTHLOZSXOBC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 348.38, ALogP 4.31, HBA 3, HBD 1, PSA 55.12, QED 0.6
Compound (SMILES): CN([C@@H]1CCC2=C(C1)C1C=CC=CC1N2CC(=O)O)S(=O)(=O)c1ccc(F)cc1
InChIKey: DQHOYVVIVFHEBF-LSJNQWAISA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 418.49, ALogP 2.76, HBA 4, HBD 1, PSA 77.92, QED 0.8
Compound (SMILES): CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3OC(C)=O)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O
InChIKey: LQCLVBQBTUVCEQ-QTFUVMRISA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 813.98, ALogP 3.62, HBA 16, HBD 0, PSA 184.19, QED 0.19
Compound (SMILES): O=C(CCCCCC(c1c[nH]c2ccc([N+](=O)[O-])cc12)c1c[nH]c2ccc([N+](=O)[O-])cc12)NO
InChIKey: VSVDNXSUROYWOP-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 by fluorimetry
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 465.47, ALogP 5.05, HBA 6, HBD 4, PSA 167.19, QED 0.11
Compound (SMILES): CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)c(O)c1
InChIKey: YNZFFALZMRAPHQ-SYYKKAFVSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 30131.3 nM (pChEMBL 4.519999980926514)
Descriptors: MW 376.58, ALogP 5.66, HBA 3, HBD 3, PSA 60.69, QED 0.46
Compound (SMILES): N#Cc1cnc(NC(=O)Nc2ccc3cc(C(=O)O)ccc3c2)cn1
InChIKey: CACMTVGXYAZZNY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TYRO3
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 333.31, ALogP 2.84, HBA 5, HBD 3, PSA 128, QED 0.68
Compound (SMILES): CCCCCn1cc(C(=O)c2cccc3ccccc23)c2ccccc21
InChIKey: JDNLPKCAXICMBW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Wistar rat brain membranes after 60 mins by liquid scintillation analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 341.45, ALogP 6.22, HBA 2, HBD 0, PSA 22, QED 0.3
Compound (SMILES): COc1ccc(-c2ccc(/C=C/C(=O)NO)cc2)cc1
InChIKey: WKQPXLKFQLGQSM-NYYWCZLTSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using fluorogenic tetrapeptide RHKKAc as substrate
Measurement: IC50 = 8550 nM (pChEMBL 5.070000171661377)
Descriptors: MW 269.3, ALogP 2.88, HBA 3, HBD 2, PSA 58.56, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(CN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2cccnc2)cc1
InChIKey: WOHRHWDYFNWPNG-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity to prostanoid IP receptor (unknown origin)
Measurement: Ki > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 468.58, ALogP 4.23, HBA 5, HBD 1, PSA 96.8, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2nc3cc(C(N)=O)ccc3n2Cc2ccccc2C(F)(F)F)cc1
InChIKey: PKOKKGWFSDPGGQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 preincubated with compound
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 488.49, ALogP 4.35, HBA 6, HBD 2, PSA 107.08, QED 0.42
Compound (SMILES): Cl.O=c1n(C[C@@H](O)CO)c2ccccc2n1C1CCN(C[C@H]2[C@H]3CC[C@H](C3)C23CC3)CC1
InChIKey: ZCNKPALYFZNAFQ-DBKRXAPLSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes assessed as inhibition of diclofenac 4'-hydroxylation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.57, ALogP 2.62, HBA 6, HBD 2, PSA 70.63, QED 0.75
Compound (SMILES): Clc1ccc(N2CCN(CCCCCc3cc4ccccn4n3)CC2)cc1
InChIKey: JSGXAYKHXNUQAX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 382.94, ALogP 4.52, HBA 4, HBD 0, PSA 23.78, QED 0.56
Compound (SMILES): CC(C)CN(CC(=O)NO)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: PZJJOMPTIHBGHO-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1-mediated collagen degradation by SDS-PAGE
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 362.45, ALogP 2.51, HBA 4, HBD 2, PSA 86.71, QED 0.59
Compound (SMILES): CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc1-2
InChIKey: RXZMYLDMFYNEIM-UHFFFAOYSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15254
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 460.59, ALogP 2.57, HBA 8, HBD 2, PSA 91.21, QED 0.62
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: CRGUBQLNLWTCPK-UDKWCLLRSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human carbonic anhydrase 5B preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 324.33, ALogP -0.79, HBA 7, HBD 5, PSA 127.45, QED 0.45
Compound (SMILES): CCC1=C[C@@H]2CN(C1)Cc1c([nH]c3ccccc13)[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]31[C@@H]54)C2
InChIKey: GBABOYUKABKIAF-IELIFDKJSA-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 778.95, ALogP 4.75, HBA 11, HBD 2, PSA 133.87, QED 0.2
Compound (SMILES): CC1CCC=C(C[C@H](N)C(=O)O)c2c(O)noc21
InChIKey: OGDYFTNOLZTFCD-XDKWHASVSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Agonist activity at rat recombinant GluR1 flip isoform expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4/AM assay
Measurement: EC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 252.27, ALogP 1.46, HBA 5, HBD 3, PSA 109.58, QED 0.75
Compound (SMILES): Cc1cc2cc(/N=C(/NC#N)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1
InChIKey: BQUXAJWDRCSKFN-IBGZPJMESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 29200 nM (pChEMBL 4.539999961853027)
Descriptors: MW 436.52, ALogP 2.39, HBA 5, HBD 2, PSA 113.97, QED 0.33
Compound (SMILES): COc1cccc(Cc2cc(C)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)c1
InChIKey: ZTFCHNCSBHFPIV-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Biased agonist activity at human FPR1 expressed in FlpIn-CHO cells assessed as intracellular calcium mobilization by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 442.31, ALogP 3.55, HBA 5, HBD 1, PSA 73.22, QED 0.63
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(n2cncn2)CC1
InChIKey: AGJNHDXJGSWJRI-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of Cav 1.2 channel
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 311.39, ALogP 2.18, HBA 4, HBD 1, PSA 63.05, QED 0.94
Compound (SMILES): Cc1c(O)noc1C1CCN(C(=O)NC2CC2c2ccccc2)CC1
InChIKey: GQPZWGHDZGLONB-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of Cav 1.2 channel
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 341.41, ALogP 3.13, HBA 4, HBD 2, PSA 78.6, QED 0.9
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2nc3ccccc3o2)CC1
InChIKey: SJIHFYQHTFWHTM-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of Cav 1.2 channel
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 361.45, ALogP 4.27, HBA 3, HBD 1, PSA 58.37, QED 0.76
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCC(c2nc(-c3ccccn3)no2)CC1
InChIKey: FOJGGWIJRFOXIF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of IKr channel
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 417.39, ALogP 4.56, HBA 5, HBD 1, PSA 84.15, QED 0.68
Compound (SMILES): COc1cc(O)c(/C=C\C(=O)O)cc1[C@@H](O)CC(C)C
InChIKey: KXEZMFMTEVLUPQ-ZFDPJTLLSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydration assay
Measurement: IC50 = 54500 nM (pChEMBL 4.260000228881836)
Descriptors: MW 280.32, ALogP 2.58, HBA 4, HBD 3, PSA 86.99, QED 0.7
Compound (SMILES): CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: LUZRJRNZXALNLM-JGRZULCMSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: DRUGMATRIX: Alpha-1D adrenergic receptor radioligand binding (ligand: prazosin)
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 583.69, ALogP 2.08, HBA 6, HBD 3, PSA 118.21, QED 0.43
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(n2ccnn2)CC1
InChIKey: DIBROLGRIJOMRQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of IKr channel
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 311.39, ALogP 2.18, HBA 4, HBD 1, PSA 63.05, QED 0.94
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2nnco2)CC1
InChIKey: QYMLHNYPNZUQCL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of IKr channel
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 312.37, ALogP 2.51, HBA 4, HBD 1, PSA 71.26, QED 0.95
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2nc(-c3ccccc3C(F)(F)F)no2)CC1
InChIKey: AEUILRDAXLSTHQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of IKr channel
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 456.47, ALogP 5.2, HBA 4, HBD 1, PSA 71.26, QED 0.59
Compound (SMILES): COc1cccc2c1O[C@@H](c1ccc(OCCCN3CCCC3)cc1)[C@H](C)S2(=O)=O
InChIKey: CHCVZZOPCAVWNV-HTAPYJJXSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Inhibition of human histamine H4 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.55, ALogP 3.86, HBA 6, HBD 0, PSA 65.07, QED 0.62
Compound (SMILES): c1ccc(C2=Nc3ccccc3OC2)cc1
InChIKey: YTRPWVZGQUCPKT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 209.25, ALogP 3.2, HBA 2, HBD 0, PSA 21.59, QED 0.71
Compound (SMILES): O=C(CSc1nnc(-c2ccc(O)cc2)n1Cc1ccco1)c1cccs1
InChIKey: FKRJCHJCHZWRJG-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 397.48, ALogP 4.33, HBA 8, HBD 1, PSA 81.15, QED 0.37
Compound (SMILES): Cc1c(Cc2ccc3ccccc3n2)c2cc(F)ccc2n1CC(=O)O
InChIKey: FATGTHLOZSXOBC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding preincubated for 1 hr followed by 50 nM PGD2 and 0.1 nM [35S]-GTPgammaS addition measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 348.38, ALogP 4.31, HBA 3, HBD 1, PSA 55.12, QED 0.6
Compound (SMILES): CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3OC(C)=O)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O
InChIKey: LQCLVBQBTUVCEQ-QTFUVMRISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 813.98, ALogP 3.62, HBA 16, HBD 0, PSA 184.19, QED 0.19
Compound (SMILES): O=C(CCCCCC(c1c[nH]c2ccc([N+](=O)[O-])cc12)c1c[nH]c2ccc([N+](=O)[O-])cc12)NO
InChIKey: VSVDNXSUROYWOP-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human HDAC9 by fluorimetry
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 465.47, ALogP 5.05, HBA 6, HBD 4, PSA 167.19, QED 0.11
Compound (SMILES): CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)c(O)c1
InChIKey: YNZFFALZMRAPHQ-SYYKKAFVSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: High Content Imaging Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF (Tsc2-/-, p53-/-) Cells. (Class of assay: confirmatory) 
Measurement: Potency = 26121.6 nM (pChEMBL 4.579999923706055)
Descriptors: MW 376.58, ALogP 5.66, HBA 3, HBD 3, PSA 60.69, QED 0.46
Compound (SMILES): N#Cc1cnc(NC(=O)Nc2ccc3cc(C(=O)O)ccc3c2)cn1
InChIKey: CACMTVGXYAZZNY-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSF1R
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 333.31, ALogP 2.84, HBA 5, HBD 3, PSA 128, QED 0.68
Compound (SMILES): CCCCCn1cc(C(=O)c2cccc3ccccc23)c2ccccc21
InChIKey: JDNLPKCAXICMBW-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Ile5,6-deltorphin-2 from DOR in Wistar rat brain membranes after 60 mins by liquid scintillation analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 341.45, ALogP 6.22, HBA 2, HBD 0, PSA 22, QED 0.3
Compound (SMILES): COc1ccc(-c2ccc(/C=C/C(=O)NO)cc2)cc1
InChIKey: WKQPXLKFQLGQSM-NYYWCZLTSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human HDAC10 using fluorogenic tetrapeptide RHKKAc as substrate
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 269.3, ALogP 2.88, HBA 3, HBD 2, PSA 58.56, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(CN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2cccnc2)cc1
InChIKey: WOHRHWDYFNWPNG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at EP2 receptor (unknown origin) by functional assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 468.58, ALogP 4.23, HBA 5, HBD 1, PSA 96.8, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2nc3cc(C(N)=O)ccc3n2Cc2ccccc2C(F)(F)F)cc1
InChIKey: PKOKKGWFSDPGGQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 preincubated with compound
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 488.49, ALogP 4.35, HBA 6, HBD 2, PSA 107.08, QED 0.42
Compound (SMILES): Cl.O=c1n(C[C@@H](O)CO)c2ccccc2n1C1CCN(C[C@H]2[C@H]3CC[C@H](C3)C23CC3)CC1
InChIKey: ZCNKPALYFZNAFQ-DBKRXAPLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes assessed as inhibition of dextrometorphan O-demethylation
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 425.57, ALogP 2.62, HBA 6, HBD 2, PSA 70.63, QED 0.75
Compound (SMILES): CC(C)CN(CC(=O)NO)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: PZJJOMPTIHBGHO-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13-mediated collagen degradation by SDS-PAGE
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 362.45, ALogP 2.51, HBA 4, HBD 2, PSA 86.71, QED 0.59
Compound (SMILES): CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc1-2
InChIKey: RXZMYLDMFYNEIM-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--CoA ligase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULC5
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 460.59, ALogP 2.57, HBA 8, HBD 2, PSA 91.21, QED 0.62
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: CRGUBQLNLWTCPK-UDKWCLLRSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human carbonic anhydrase 5A preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 324.33, ALogP -0.79, HBA 7, HBD 5, PSA 127.45, QED 0.45
Compound (SMILES): CCC1=C[C@@H]2CN(C1)Cc1c([nH]c3ccccc13)[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]31[C@@H]54)C2
InChIKey: GBABOYUKABKIAF-IELIFDKJSA-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 778.95, ALogP 4.75, HBA 11, HBD 2, PSA 133.87, QED 0.2
Compound (SMILES): CC1CCC=C(C[C@H](N)C(=O)O)c2c(O)noc21
InChIKey: OGDYFTNOLZTFCD-XDKWHASVSA-N
Target: Glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19492
Assay: Agonist activity at rat recombinant GluR3 flip isomer expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4/AM assay
Measurement: EC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 252.27, ALogP 1.46, HBA 5, HBD 3, PSA 109.58, QED 0.75
Compound (SMILES): Cc1cc2cc(/N=C(/NC#N)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1
InChIKey: BQUXAJWDRCSKFN-IBGZPJMESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using BZR as substrate
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 436.52, ALogP 2.39, HBA 5, HBD 2, PSA 113.97, QED 0.33
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(n2cncn2)CC1
InChIKey: AGJNHDXJGSWJRI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of IKr channel
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 311.39, ALogP 2.18, HBA 4, HBD 1, PSA 63.05, QED 0.94
Compound (SMILES): Cc1c(O)noc1C1CCN(C(=O)NC2CC2c2ccccc2)CC1
InChIKey: GQPZWGHDZGLONB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of IKr channel
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 341.41, ALogP 3.13, HBA 4, HBD 2, PSA 78.6, QED 0.9
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2nc3ccccc3o2)CC1
InChIKey: SJIHFYQHTFWHTM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of IKr channel
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 361.45, ALogP 4.27, HBA 3, HBD 1, PSA 58.37, QED 0.76
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCC(c2nc(-c3ccccn3)no2)CC1
InChIKey: FOJGGWIJRFOXIF-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 channel
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.39, ALogP 4.56, HBA 5, HBD 1, PSA 84.15, QED 0.68
Compound (SMILES): COc1cc(O)c(/C=C\C(=O)O)cc1[C@@H](O)CC(C)C
InChIKey: KXEZMFMTEVLUPQ-ZFDPJTLLSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped flow CO2 hydration assay
Measurement: IC50 = 48600 nM (pChEMBL 4.309999942779541)
Descriptors: MW 280.32, ALogP 2.58, HBA 4, HBD 3, PSA 86.99, QED 0.7
Compound (SMILES): CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: LUZRJRNZXALNLM-JGRZULCMSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: DRUGMATRIX: Alpha-1D adrenergic receptor radioligand binding (ligand: prazosin)
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 583.69, ALogP 2.08, HBA 6, HBD 3, PSA 118.21, QED 0.43
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(n2ccnn2)CC1
InChIKey: DIBROLGRIJOMRQ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 channel
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.39, ALogP 2.18, HBA 4, HBD 1, PSA 63.05, QED 0.94
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2nnco2)CC1
InChIKey: QYMLHNYPNZUQCL-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 channel
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.37, ALogP 2.51, HBA 4, HBD 1, PSA 71.26, QED 0.95
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2nc(-c3ccccc3C(F)(F)F)no2)CC1
InChIKey: AEUILRDAXLSTHQ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 channel
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 456.47, ALogP 5.2, HBA 4, HBD 1, PSA 71.26, QED 0.59
Compound (SMILES): COc1cccc2c1O[C@@H](c1ccc(OCCCN3CCCC3)cc1)[C@H](C)S2(=O)=O
InChIKey: CHCVZZOPCAVWNV-HTAPYJJXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.55, ALogP 3.86, HBA 6, HBD 0, PSA 65.07, QED 0.62
Compound (SMILES): c1ccc(C2=Nc3ccccc3OC2)cc1
InChIKey: YTRPWVZGQUCPKT-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 209.25, ALogP 3.2, HBA 2, HBD 0, PSA 21.59, QED 0.71
Compound (SMILES): O=C(CSc1nnc(-c2ccc(O)cc2)n1Cc1ccco1)c1cccs1
InChIKey: FKRJCHJCHZWRJG-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 397.48, ALogP 4.33, HBA 8, HBD 1, PSA 81.15, QED 0.37
Compound (SMILES): Cc1c(Cc2ccc3ccccc3n2)c2cc(F)ccc2n1CC(=O)O
InChIKey: FATGTHLOZSXOBC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 expressed in Th2 cells assessed as inhibition of PGD2-induced antiapoptotic activity
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 348.38, ALogP 4.31, HBA 3, HBD 1, PSA 55.12, QED 0.6
Compound (SMILES): CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3OC(C)=O)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O
InChIKey: LQCLVBQBTUVCEQ-QTFUVMRISA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 813.98, ALogP 3.62, HBA 16, HBD 0, PSA 184.19, QED 0.19
Compound (SMILES): O=C(CCCCCC(c1c[nH]c2ccc([N+](=O)[O-])cc12)c1c[nH]c2ccc([N+](=O)[O-])cc12)NO
InChIKey: VSVDNXSUROYWOP-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human HDAC10 by fluorimetry
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 465.47, ALogP 5.05, HBA 6, HBD 4, PSA 167.19, QED 0.11
Compound (SMILES): CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)c(O)c1
InChIKey: YNZFFALZMRAPHQ-SYYKKAFVSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 376.58, ALogP 5.66, HBA 3, HBD 3, PSA 60.69, QED 0.46
Compound (SMILES): N#Cc1cnc(NC(=O)Nc2ccc3cc(C(=O)O)ccc3c2)cn1
InChIKey: CACMTVGXYAZZNY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AXL
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 333.31, ALogP 2.84, HBA 5, HBD 3, PSA 128, QED 0.68
Compound (SMILES): CCCCCn1cc(C(=O)c2cccc3ccccc23)c2ccccc21
InChIKey: JDNLPKCAXICMBW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]HS-665 from KOR in guinea pig brain membranes after 60 mins by liquid scintillation analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 341.45, ALogP 6.22, HBA 2, HBD 0, PSA 22, QED 0.3
Compound (SMILES): COc1ccc(-c2ccc(/C=C/C(=O)NO)cc2)cc1
InChIKey: WKQPXLKFQLGQSM-NYYWCZLTSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 using fluorogenic tetrapeptide RHKKAc as substrate
Measurement: IC50 = 99400 nM (pChEMBL 4)
Descriptors: MW 269.3, ALogP 2.88, HBA 3, HBD 2, PSA 58.56, QED 0.51
Compound (SMILES): Cl.O=c1n(C[C@@H](O)CO)c2ccccc2n1C1CCN(C[C@H]2[C@H]3CC[C@H](C3)C23CC3)CC1
InChIKey: ZCNKPALYFZNAFQ-DBKRXAPLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as inhibition of testosterone 6-beta-hydroxylation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.57, ALogP 2.62, HBA 6, HBD 2, PSA 70.63, QED 0.75
Compound (SMILES): CC(C)CN(CC(=O)NO)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: PZJJOMPTIHBGHO-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant ADAM17 by fluorometric assay
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 362.45, ALogP 2.51, HBA 4, HBD 2, PSA 86.71, QED 0.59
Compound (SMILES): CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc1-2
InChIKey: RXZMYLDMFYNEIM-UHFFFAOYSA-N
Target: Actin-related protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P61158
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 460.59, ALogP 2.57, HBA 8, HBD 2, PSA 91.21, QED 0.62
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: CRGUBQLNLWTCPK-UDKWCLLRSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 324.33, ALogP -0.79, HBA 7, HBD 5, PSA 127.45, QED 0.45
Compound (SMILES): CCC1=C[C@@H]2CN(C1)Cc1c([nH]c3ccccc13)[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]31[C@@H]54)C2
InChIKey: GBABOYUKABKIAF-IELIFDKJSA-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 778.95, ALogP 4.75, HBA 11, HBD 2, PSA 133.87, QED 0.2
Compound (SMILES): CC1CCC=C(C[C@H](N)C(=O)O)c2c(O)noc21
InChIKey: OGDYFTNOLZTFCD-XDKWHASVSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19493
Assay: Agonist activity at rat recombinant GluR4 flip isomer expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4/AM assay
Measurement: EC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 252.27, ALogP 1.46, HBA 5, HBD 3, PSA 109.58, QED 0.75
Compound (SMILES): Cc1cc2cc(/N=C(/NC#N)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1
InChIKey: BQUXAJWDRCSKFN-IBGZPJMESA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 436.52, ALogP 2.39, HBA 5, HBD 2, PSA 113.97, QED 0.33
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(n2cncn2)CC1
InChIKey: AGJNHDXJGSWJRI-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 channel
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.39, ALogP 2.18, HBA 4, HBD 1, PSA 63.05, QED 0.94
Compound (SMILES): Cc1c(O)noc1C1CCN(C(=O)NC2CC2c2ccccc2)CC1
InChIKey: GQPZWGHDZGLONB-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 channel
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.41, ALogP 3.13, HBA 4, HBD 2, PSA 78.6, QED 0.9
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2nc3ccccc3o2)CC1
InChIKey: SJIHFYQHTFWHTM-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 channel
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 361.45, ALogP 4.27, HBA 3, HBD 1, PSA 58.37, QED 0.76
Compound (SMILES): COc1cc(O)c(/C=C\C(=O)O)cc1[C@@H](O)CC(C)C
InChIKey: KXEZMFMTEVLUPQ-ZFDPJTLLSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D6N1
Assay: Inhibition of mouse carbonic anhydrase 13 by stopped flow CO2 hydration assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 280.32, ALogP 2.58, HBA 4, HBD 3, PSA 86.99, QED 0.7
Compound (SMILES): CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: LUZRJRNZXALNLM-JGRZULCMSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: DRUGMATRIX: Alpha-2A adrenergic receptor radioligand binding (ligand: MK-912)
Measurement: IC50 = 1.032 nM (pChEMBL 8.989999771118164)
Descriptors: MW 583.69, ALogP 2.08, HBA 6, HBD 3, PSA 118.21, QED 0.43
Compound (SMILES): COc1cccc2c1O[C@@H](c1ccc(OCCCN3CCCC3)cc1)[C@H](C)S2(=O)=O
InChIKey: CHCVZZOPCAVWNV-HTAPYJJXSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.55, ALogP 3.86, HBA 6, HBD 0, PSA 65.07, QED 0.62
Compound (SMILES): c1ccc(C2=Nc3ccccc3OC2)cc1
InChIKey: YTRPWVZGQUCPKT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 209.25, ALogP 3.2, HBA 2, HBD 0, PSA 21.59, QED 0.71
Compound (SMILES): O=C(CSc1nnc(-c2ccc(O)cc2)n1Cc1ccco1)c1cccs1
InChIKey: FKRJCHJCHZWRJG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 397.48, ALogP 4.33, HBA 8, HBD 1, PSA 81.15, QED 0.37
Compound (SMILES): Cc1c(Cc2ccc3ccccc3n2)c2cc(F)ccc2n1CC(=O)O
InChIKey: FATGTHLOZSXOBC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 expressed in Th2 cells assessed as inhibition of PGD2-induced IL13 production
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 348.38, ALogP 4.31, HBA 3, HBD 1, PSA 55.12, QED 0.6
Compound (SMILES): CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3OC(C)=O)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O
InChIKey: LQCLVBQBTUVCEQ-QTFUVMRISA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 813.98, ALogP 3.62, HBA 16, HBD 0, PSA 184.19, QED 0.19
Compound (SMILES): CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)c(O)c1
InChIKey: YNZFFALZMRAPHQ-SYYKKAFVSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 376.58, ALogP 5.66, HBA 3, HBD 3, PSA 60.69, QED 0.46
Compound (SMILES): N#Cc1cnc(NC(=O)Nc2ccc3cc(C(=O)O)ccc3c2)cn1
InChIKey: CACMTVGXYAZZNY-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK3
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 333.31, ALogP 2.84, HBA 5, HBD 3, PSA 128, QED 0.68
Compound (SMILES): CCCCCn1cc(C(=O)c2cccc3ccccc23)c2ccccc21
InChIKey: JDNLPKCAXICMBW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cells incubated for 90 mins by liquid scintillation spectrophotometry relative to control
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 341.45, ALogP 6.22, HBA 2, HBD 0, PSA 22, QED 0.3
Compound (SMILES): Cl.O=c1n(C[C@@H](O)CO)c2ccccc2n1C1CCN(C[C@H]2[C@H]3CC[C@H](C3)C23CC3)CC1
InChIKey: ZCNKPALYFZNAFQ-DBKRXAPLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of radiolabeled MK-499 from human ERG expressed in HEK293 cells coexpressing IKr channel protein
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 425.57, ALogP 2.62, HBA 6, HBD 2, PSA 70.63, QED 0.75
Compound (SMILES): CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc1-2
InChIKey: RXZMYLDMFYNEIM-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 460.59, ALogP 2.57, HBA 8, HBD 2, PSA 91.21, QED 0.62
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: CRGUBQLNLWTCPK-UDKWCLLRSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human carbonic anhydrase 3 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 324.33, ALogP -0.79, HBA 7, HBD 5, PSA 127.45, QED 0.45