lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1Cl
InChIKey: VJBPKNVTOBHLKX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in HEK293 cells assessed as inhibition of CP-55940-stimulated [35S]GTPgammaS binding
Measurement: Kd = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 498.24, ALogP 6.59, HBA 4, HBD 1, PSA 50.16, QED 0.44
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2c(Cl)cc(Cl)cc2Cl)c1-c1ccc(Cl)cc1Cl
InChIKey: DRSVDVXAHLCBSY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in HEK293 cells assessed as inhibition of CP-55940-stimulated [35S]GTPgammaS binding
Measurement: Kd = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 532.69, ALogP 7.25, HBA 4, HBD 1, PSA 50.16, QED 0.39
Compound (SMILES): Cc1cc(Cl)ccc1-c1c(C)c(C(=O)NN2CCCCC2)nn1-c1ccc(Cl)cc1Cl
InChIKey: NHJBBYUELQWHJS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in HEK293 cells assessed as inhibition of CP-55940-stimulated [35S]GTPgammaS binding
Measurement: Kd = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 477.82, ALogP 6.25, HBA 4, HBD 1, PSA 50.16, QED 0.48
Compound (SMILES): Cc1cc(Cl)ccc1-c1c(C)c(C(=O)NN2CCCCC2)nn1-c1c(Cl)cc(Cl)cc1Cl
InChIKey: QPEHOCICIVWIMK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in HEK293 cells assessed as inhibition of CP-55940-stimulated [35S]GTPgammaS binding
Measurement: Kd = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 512.27, ALogP 6.9, HBA 4, HBD 1, PSA 50.16, QED 0.41
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PEASPLKKXBYDKL-FXEVSJAOSA-N
Target: GP41 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76270
Assay: Binding affinity to HIV1 gp41 (46 residues) by surface plasmon resonance method
Measurement: Kd = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 4491.94
Compound (SMILES): COc1cc(O)c(C(=O)O)c(-c2cc(O)c(O)cc2C)c1
InChIKey: ADPBTBPPIIKLEH-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 290.27, ALogP 2.49, HBA 5, HBD 4, PSA 107.22, QED 0.65
Compound (SMILES): c1ccc(CNCc2ccc(CN3CCCNCCNCCCNCC3)cc2)nc1
InChIKey: CWJJHESJXJQCJA-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]12G5 antibody from transmembrane domain 4 of human CXCR4 F174A mutant expressed in COS7 cells
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 410.61, ALogP 1.74, HBA 6, HBD 4, PSA 64.25, QED 0.58
Compound (SMILES): c1ccc(CNCc2ccc(CN3CCCNCCNCCCNCC3)cc2)cc1
InChIKey: YRMKTQNDPSHONR-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 F172A mutant expressed in COS7 cells coexpressing G protein Gqi4myr assessed as inhibition of CXCL12-induced phosphatidylinositol turnover
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 409.62, ALogP 2.34, HBA 5, HBD 4, PSA 51.36, QED 0.59
Compound (SMILES): C(=C1\CN2CCC1CC2)\c1ccccc1
InChIKey: ULHUYFVJQMXTQV-GXDHUFHOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR expressed in human SH-EP1 cells assessed as induction of intracellular Ca2+ influx by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 199.3, ALogP 2.8, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CC#Cc1ccc(C[C@@H](C(=O)O)n2cccc2)cc1
InChIKey: OZBCBUFVJIQFDB-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at mouse PPARgamma by chimeric transactivation assay
Measurement: EC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 410.47, ALogP 4.91, HBA 4, HBD 1, PSA 68.26, QED 0.46
Compound (SMILES): Cc1oc(-c2ccccc2)nc1C/C=C/c1ccc(C[C@@H](C(=O)O)n2cccc2)cc1
InChIKey: ZDSICGBVBMSSBE-UROCCOEBSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at mouse PPARgamma by chimeric transactivation assay
Measurement: EC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 412.49, ALogP 5.58, HBA 4, HBD 1, PSA 68.26, QED 0.41
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCCc1ccc(C[C@@H](C(=O)O)n2cccc2)cc1
InChIKey: QPJVYLQOALFBLJ-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at mouse PPARgamma by chimeric transactivation assay
Measurement: EC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 414.51, ALogP 5.5, HBA 4, HBD 1, PSA 68.26, QED 0.39
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCNc1ccc(C[C@@H](C(=O)O)n2cccc2)cc1
InChIKey: HBGMBWWOCFYKFE-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at mouse PPARgamma by chimeric transactivation assay
Measurement: EC50 = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 415.49, ALogP 4.97, HBA 5, HBD 2, PSA 80.29, QED 0.4
Compound (SMILES): CCCCCCCCSc1nnc(CSc2nc3nc(C)cc(C)n3n2)o1
InChIKey: VARRERAPEJSWEL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 406.58, ALogP 4.87, HBA 9, HBD 0, PSA 82, QED 0.33
Compound (SMILES): O=[N+]([O-])c1cccc2c(Br)n[nH]c12
InChIKey: NFSTZPMYAZRZPC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1 nM (pChEMBL 9)
Descriptors: MW 242.03, ALogP 2.23, HBA 3, HBD 1, PSA 71.82, QED 0.62
Compound (SMILES): Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)O2)c(=O)n1
InChIKey: FPNPSEMJLALQSA-MIYUEGBISA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as calcium elevation by fura2/AM assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 773.32, ALogP -2.87, HBA 21, HBD 9, PSA 390.27, QED 0.09
Compound (SMILES): COc1cc2[nH]c3ncnc(N4CCN(C(=S)Nc5ccc(S(=O)(=O)Nc6ncccn6)cc5)CC4)c3c2cc1OC
InChIKey: URSWGFSZIPXVPM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant aurora-A kinase using kemptide as substrate measured after 2 hrs by kinase-Glo luminescent kinase assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 605.71, ALogP 3.24, HBA 10, HBD 3, PSA 150.49, QED 0.23
Compound (SMILES): CCCCC/C=C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O
InChIKey: VHRUMKCAEVRUBK-GODQJPCRSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 316.44, ALogP 5.01, HBA 2, HBD 1, PSA 54.37, QED 0.33
Compound (SMILES): O=C(c1ccc(-c2ccc(Cl)cc2)o1)N1CCNCC1
InChIKey: FSVUGYFGMKVKHY-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human recombinant Nav1.5 channel expressed in HEK293 cells by whole cell voltage clamp technique
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 290.75, ALogP 2.65, HBA 3, HBD 1, PSA 45.48, QED 0.92
Compound (SMILES): Cc1ncc2n1C(=O)N(C1CCN(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC1)C2
InChIKey: WDOQRMZARYWHDS-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of tPA
Measurement: Ki > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 501.01, ALogP 3.64, HBA 6, HBD 0, PSA 92.58, QED 0.53
Compound (SMILES): Cc1nc(-c2ccc3c(c2)CCC(=O)N3)cs1
InChIKey: SWBRAZBBBQLMAI-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 244.32, ALogP 3, HBA 3, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): O=C(c1ccc(-c2ccc(Cl)cc2)o1)N1CCN(C2CCCCC2)CC1
InChIKey: OWKCSDFZMUWPDJ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human recombinant Nav1.5 channel expressed in HEK293 cells by whole cell voltage clamp technique
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 372.9, ALogP 4.69, HBA 3, HBD 0, PSA 36.69, QED 0.78
Compound (SMILES): Cc1cn([C@@H]2C[C@@H](F)[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)nc1N
InChIKey: RDNFSVWPIOKLKD-CSMHCCOUSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Compound was evaluated for 50% inhibition of DHBV DNA polymerase (duck hepatitis B virus)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 483.18, ALogP 0.1, HBA 11, HBD 5, PSA 229.96, QED 0.31
Compound (SMILES): c1ccc(CCNc2ccnc3cc4ccccc4cc23)cc1
InChIKey: MRCKFNLDQYXIPD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 298.39, ALogP 5.04, HBA 2, HBD 1, PSA 24.92, QED 0.53
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: MDZKJHQSJHYOHJ-KRGADYIYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: IC50 = 16560 nM (pChEMBL 4.78000020980835)
Descriptors: MW 472.71, ALogP 6.2, HBA 3, HBD 3, PSA 77.76, QED 0.4
Compound (SMILES): O=S(=O)(O)O.Oc1cccc2cccnc12
InChIKey: MRUMAIRJPMUAPZ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 4456.3 nM (pChEMBL 5.349999904632568)
Descriptors: MW 145.16, ALogP 1.94, HBA 2, HBD 1, PSA 33.12, QED 0.61
Compound (SMILES): COc1ccc(CCNc2cc(-c3ccccc3)nc3ncnn23)cc1
InChIKey: WPUCXGWTZVUGQB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 345.41, ALogP 3.45, HBA 6, HBD 1, PSA 64.34, QED 0.58
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: JZFSMVXQUWRSIW-BTJIZOSBSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine recombinant COX1 assessed as decrease in formation of PGE2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 45 mins by LC-MS analysis
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 456.71, ALogP 7.23, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1
InChIKey: JLYAXFNOILIKPP-KXQOOQHDSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-Bid from GST-tagged human Mcl-1 expressed in Escherichia coli after 2 hrs by TR-FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 974.63, ALogP 8.83, HBA 11, HBD 2, PSA 128.36, QED 0.1
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(-c2cn(Cc3ccccc3)nn2)cc1)NO
InChIKey: VPPFVJQPLWFTFT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 421.5, ALogP 3.78, HBA 6, HBD 3, PSA 109.14, QED 0.25
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(-c2cn(Cc3ccc(F)cc3)nn2)cc1)NO
InChIKey: JTDWOKCJBXCOBD-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 439.49, ALogP 3.92, HBA 6, HBD 3, PSA 109.14, QED 0.24
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(-c2cn(-c3ccccc3)nn2)cc1)NO
InChIKey: QWGBIRYNINWQMY-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10
Measurement: IC50 = 36.1 nM (pChEMBL 7.440000057220459)
Descriptors: MW 407.47, ALogP 3.72, HBA 6, HBD 3, PSA 109.14, QED 0.27
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(-c2cn(CC(O)c3cccc(Br)c3)nn2)cc1)NO
InChIKey: KYKYBDPQRYYVLN-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10
Measurement: IC50 = 86.5 nM (pChEMBL 7.059999942779541)
Descriptors: MW 530.42, ALogP 4.23, HBA 7, HBD 4, PSA 129.37, QED 0.16
Compound (SMILES): O=C(Nc1ccc2[nH]cc(C3CCN(CCCCCCCN4CCC(c5c[nH]c6ccc(NC(=O)c7ccc(F)cc7)cc56)CC4)CC3)c2c1)c1ccc(F)cc1
InChIKey: HXPLFONFARJCJA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to human muscarinic M3 receptor
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 770.97, ALogP 10.44, HBA 4, HBD 4, PSA 96.26, QED 0.08
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-c2cn(Cc3ccccc3)nn2)c1)NO
InChIKey: QWAGLXWBHCFGBD-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 421.5, ALogP 3.78, HBA 6, HBD 3, PSA 109.14, QED 0.25
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-c2cn(Cc3ccc(F)cc3)nn2)c1)NO
InChIKey: FCXKQNJBMLYWTK-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10
Measurement: IC50 = 34.3 nM (pChEMBL 7.460000038146973)
Descriptors: MW 439.49, ALogP 3.92, HBA 6, HBD 3, PSA 109.14, QED 0.24
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-c2cn(-c3ccccc3)nn2)c1)NO
InChIKey: ABWVQTTWUXBWDD-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10
Measurement: IC50 = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 407.47, ALogP 3.72, HBA 6, HBD 3, PSA 109.14, QED 0.27
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-c2cn(CC(O)c3cccc(Br)c3)nn2)c1)NO
InChIKey: MEUDKJKEPABUEC-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 530.42, ALogP 4.23, HBA 7, HBD 4, PSA 129.37, QED 0.16
Compound (SMILES): Cc1nc2cc(NCc3ccccc3O)ccc2n1Cc1ccccc1
InChIKey: DNRQRIUQDVKUPF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 343.43, ALogP 4.71, HBA 4, HBD 2, PSA 50.08, QED 0.55
Compound (SMILES): NCCCCN(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc21
InChIKey: WVLHHLRVNDMIAR-IBGZPJMESA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF-1-alpha from CXCR4 in human CEM-CCRF cells by liquid scintillation counting
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 349.48, ALogP 3.58, HBA 4, HBD 2, PSA 70.83, QED 0.64
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(-c2cnnn2Cc2ccccc2)cc1)NO
InChIKey: KNYJYVXHDVYGRE-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10
Measurement: IC50 = 70.1 nM (pChEMBL 7.150000095367432)
Descriptors: MW 421.5, ALogP 3.78, HBA 6, HBD 3, PSA 109.14, QED 0.25
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(-c2cnnn2Cc2ccc(F)cc2)cc1)NO
InChIKey: ZKGHRYATLBNIFZ-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10
Measurement: IC50 = 64.7 nM (pChEMBL 7.190000057220459)
Descriptors: MW 439.49, ALogP 3.92, HBA 6, HBD 3, PSA 109.14, QED 0.24
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(-c2cnnn2-c2ccccc2)cc1)NO
InChIKey: OSBJPHXXKNVNGT-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10
Measurement: IC50 = 55.7 nM (pChEMBL 7.25)
Descriptors: MW 407.47, ALogP 3.72, HBA 6, HBD 3, PSA 109.14, QED 0.27
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(-c2cnnn2CC(O)c2cccc(Br)c2)cc1)NO
InChIKey: CXCJVOTTZRAIPS-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10
Measurement: IC50 = 74.8 nM (pChEMBL 7.130000114440918)
Descriptors: MW 530.42, ALogP 4.23, HBA 7, HBD 4, PSA 129.37, QED 0.16
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIKey: VYGQUTWHTHXGQB-FFHKNEKCSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 524.87, ALogP 11.54, HBA 2, HBD 0, PSA 26.3, QED 0.09
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: PDEGDTTUBZXACY-ZOQUXTDFSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production by scintillation proximity assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 402.19, ALogP -2.51, HBA 9, HBD 6, PSA 208.61, QED 0.27
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-c2cnnn2Cc2ccccc2)c1)NO
InChIKey: UQIMEFHEVVKGJC-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10
Measurement: IC50 = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 421.5, ALogP 3.78, HBA 6, HBD 3, PSA 109.14, QED 0.25
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-c2cnnn2Cc2ccc(F)cc2)c1)NO
InChIKey: RUSJYWZWAOCFFO-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 439.49, ALogP 3.92, HBA 6, HBD 3, PSA 109.14, QED 0.24
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-c2cnnn2-c2ccccc2)c1)NO
InChIKey: WHOVTJMDYILSIW-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10
Measurement: IC50 = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 407.47, ALogP 3.72, HBA 6, HBD 3, PSA 109.14, QED 0.27
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-c2cnnn2CC(O)c2cccc(Br)c2)c1)NO
InChIKey: NXGMKXAFBYEHBZ-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10
Measurement: IC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 530.42, ALogP 4.23, HBA 7, HBD 4, PSA 129.37, QED 0.16
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)SCF
InChIKey: XTULMSXFIHGYFS-VLSRWLAYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Induction of nuclear translocation of human recombinant ProLabel-tagged mineralocorticoid receptor expressed in CHO-K1 cells after 3 hrs by luminescence method
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 538.58, ALogP 4.93, HBA 7, HBD 1, PSA 93.81, QED 0.54
Compound (SMILES): COc1cccc(/C=C/c2ccc3cccc(O)c3n2)c1
InChIKey: SADQNNIVDUABSE-CSKARUKUSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 277.32, ALogP 4.12, HBA 3, HBD 1, PSA 42.35, QED 0.78
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]2O)c(=S)[nH]1
InChIKey: BAIJAODZQNTGJN-XVFCMESISA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 567.13, ALogP 0.11, HBA 11, HBD 7, PSA 238.07, QED 0.13
Compound (SMILES): Cl.Nc1c2c(nc3ccccc13)CCCC2
InChIKey: ZUFVXZVXEJHHBN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 198.27, ALogP 2.7, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O
InChIKey: JPNBLHSBLCCTEO-VPCXQMTMSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B polymerase in HCV genotype 1b infected in human HuH7 replicon cells after 96 hrs by RT-PCR analysis
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 498.17, ALogP -2.11, HBA 12, HBD 7, PSA 264.37, QED 0.19
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.Cl
InChIKey: XWAIAVWHZJNZQQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibitory activity against Acetylcholinesterase
Measurement: Ki = 9.48 nM (pChEMBL 8.020000457763672)
Descriptors: MW 379.5, ALogP 4.36, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
InChIKey: LLVZBTWPGQVVLW-SNAWJCMRSA-N
Target: Acyl-CoA dehydrogenase family member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q709F0
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 469.55, ALogP 4.95, HBA 7, HBD 2, PSA 98.26, QED 0.36
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: SBVYRQFJZOKNGO-XVFCMESISA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human recombinant P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production after 30 mins by scintillation proximity assay
Measurement: EC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 564.12, ALogP -2.38, HBA 14, HBD 8, PSA 310.9, QED 0.14
Compound (SMILES): CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O
InChIKey: GCFBRXLSHGKWDP-XCGNWRKASA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 645.68, ALogP -1.11, HBA 13, HBD 4, PSA 220.26, QED 0.14
Compound (SMILES): COc1ccc(NC(=O)Cn2nnc(-c3ccccc3NC(=O)c3cccs3)n2)cc1
InChIKey: CDDSVSURBAGEOA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 434.48, ALogP 3.3, HBA 8, HBD 2, PSA 111.03, QED 0.46
Compound (SMILES): NC(=O)c1cccc2cn[nH]c12
InChIKey: ZWZKHJQCLZIUIT-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 161.16, ALogP 0.66, HBA 2, HBD 2, PSA 71.77, QED 0.64
Compound (SMILES): COc1cc(O)c(C(=O)O)c(-c2cc(O)c(O)cc2C)c1
InChIKey: ADPBTBPPIIKLEH-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 290.27, ALogP 2.49, HBA 5, HBD 4, PSA 107.22, QED 0.65
Compound (SMILES): c1ccc(CNCc2ccc(CN3CCCNCCNCCCNCC3)cc2)nc1
InChIKey: CWJJHESJXJQCJA-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]12G5 antibody from extracellular loop 2 of human CXCR4 N176A mutant expressed in COS7 cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 410.61, ALogP 1.74, HBA 6, HBD 4, PSA 64.25, QED 0.58
Compound (SMILES): c1ccc(CNCc2ccc(CN3CCCNCCNCCCNCC3)cc2)cc1
InChIKey: YRMKTQNDPSHONR-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 V196A mutant expressed in COS7 cells coexpressing G protein Gqi4myr assessed as inhibition of CXCL12-induced phosphatidylinositol turnover
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 409.62, ALogP 2.34, HBA 5, HBD 4, PSA 51.36, QED 0.59
Compound (SMILES): C(=C1\CN2CCC1CC2)\c1ccccc1
InChIKey: ULHUYFVJQMXTQV-GXDHUFHOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-EP1 cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 199.3, ALogP 2.8, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCCc1ccc(C[C@@H](C(=O)O)n2cccc2)cc1
InChIKey: QPJVYLQOALFBLJ-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Agonist activity at rat PPARalpha by chimeric transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.51, ALogP 5.5, HBA 4, HBD 1, PSA 68.26, QED 0.39
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCNc1ccc(C[C@@H](C(=O)O)n2cccc2)cc1
InChIKey: HBGMBWWOCFYKFE-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Agonist activity at rat PPARalpha by chimeric transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.49, ALogP 4.97, HBA 5, HBD 2, PSA 80.29, QED 0.4
Compound (SMILES): CCCCCCCCSc1nnc(CSc2nc3nc(C)cc(C)n3n2)o1
InChIKey: VARRERAPEJSWEL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 406.58, ALogP 4.87, HBA 9, HBD 0, PSA 82, QED 0.33
Compound (SMILES): O=[N+]([O-])c1cccc2c(Br)n[nH]c12
InChIKey: NFSTZPMYAZRZPC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 242.03, ALogP 2.23, HBA 3, HBD 1, PSA 71.82, QED 0.62
Compound (SMILES): COc1cc2[nH]c3ncnc(N4CCN(C(=S)Nc5ccc(S(=O)(=O)Nc6ncccn6)cc5)CC4)c3c2cc1OC
InChIKey: URSWGFSZIPXVPM-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRA in human PANC1 cells measured after 4 days by sulforhodamine B assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 605.71, ALogP 3.24, HBA 10, HBD 3, PSA 150.49, QED 0.23
Compound (SMILES): CCCCC/C=C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O
InChIKey: VHRUMKCAEVRUBK-GODQJPCRSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 316.44, ALogP 5.01, HBA 2, HBD 1, PSA 54.37, QED 0.33
Compound (SMILES): Cc1cn([C@@H]2C[C@@H](F)[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)nc1N
InChIKey: RDNFSVWPIOKLKD-CSMHCCOUSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Compound was evaluated for the inhibition of cellular DNA polymerase (beta)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 483.18, ALogP 0.1, HBA 11, HBD 5, PSA 229.96, QED 0.31
Compound (SMILES): c1ccc(CCNc2ccnc3cc4ccccc4cc23)cc1
InChIKey: MRCKFNLDQYXIPD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 298.39, ALogP 5.04, HBA 2, HBD 1, PSA 24.92, QED 0.53
Compound (SMILES): COc1ccc(CCNc2cc(-c3ccccc3)nc3ncnn23)cc1
InChIKey: WPUCXGWTZVUGQB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 345.41, ALogP 3.45, HBA 6, HBD 1, PSA 64.34, QED 0.58
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: JZFSMVXQUWRSIW-BTJIZOSBSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 expressed in baculovirus infected sf21 cells assessed as decrease in PGE2 formation using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 45 mins by LC-MS analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 456.71, ALogP 7.23, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1
InChIKey: JLYAXFNOILIKPP-KXQOOQHDSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC-Bid from GST-tagged human Bcl-xL expressed in Escherichia coli after 2 hrs by TR-FRET assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 974.63, ALogP 8.83, HBA 11, HBD 2, PSA 128.36, QED 0.1
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(-c2cn(Cc3ccc(F)cc3)nn2)cc1)NO
InChIKey: JTDWOKCJBXCOBD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 439.49, ALogP 3.92, HBA 6, HBD 3, PSA 109.14, QED 0.24
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(-c2cn(-c3ccccc3)nn2)cc1)NO
InChIKey: QWGBIRYNINWQMY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 407.47, ALogP 3.72, HBA 6, HBD 3, PSA 109.14, QED 0.27
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(-c2cn(CC(O)c3cccc(Br)c3)nn2)cc1)NO
InChIKey: KYKYBDPQRYYVLN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 530.42, ALogP 4.23, HBA 7, HBD 4, PSA 129.37, QED 0.16
Compound (SMILES): O=C(Nc1ccc2[nH]cc(C3CCN(CCCCCCCN4CCC(c5c[nH]c6ccc(NC(=O)c7ccc(F)cc7)cc56)CC4)CC3)c2c1)c1ccc(F)cc1
InChIKey: HXPLFONFARJCJA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 770.97, ALogP 10.44, HBA 4, HBD 4, PSA 96.26, QED 0.08
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-c2cn(Cc3ccccc3)nn2)c1)NO
InChIKey: QWAGLXWBHCFGBD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 421.5, ALogP 3.78, HBA 6, HBD 3, PSA 109.14, QED 0.25
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-c2cn(Cc3ccc(F)cc3)nn2)c1)NO
InChIKey: FCXKQNJBMLYWTK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 439.49, ALogP 3.92, HBA 6, HBD 3, PSA 109.14, QED 0.24
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-c2cn(-c3ccccc3)nn2)c1)NO
InChIKey: ABWVQTTWUXBWDD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 407.47, ALogP 3.72, HBA 6, HBD 3, PSA 109.14, QED 0.27
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-c2cn(CC(O)c3cccc(Br)c3)nn2)c1)NO
InChIKey: MEUDKJKEPABUEC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 530.42, ALogP 4.23, HBA 7, HBD 4, PSA 129.37, QED 0.16
Compound (SMILES): Cc1nc2cc(NCc3ccccc3O)ccc2n1Cc1ccccc1
InChIKey: DNRQRIUQDVKUPF-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 343.43, ALogP 4.71, HBA 4, HBD 2, PSA 50.08, QED 0.55
Compound (SMILES): NCCCCN(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc21
InChIKey: WVLHHLRVNDMIAR-IBGZPJMESA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of radiolabeled MIP1alpha from CCR1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.48, ALogP 3.58, HBA 4, HBD 2, PSA 70.83, QED 0.64
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(-c2cnnn2Cc2ccccc2)cc1)NO
InChIKey: KNYJYVXHDVYGRE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 421.5, ALogP 3.78, HBA 6, HBD 3, PSA 109.14, QED 0.25
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(-c2cnnn2Cc2ccc(F)cc2)cc1)NO
InChIKey: ZKGHRYATLBNIFZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 439.49, ALogP 3.92, HBA 6, HBD 3, PSA 109.14, QED 0.24
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(-c2cnnn2-c2ccccc2)cc1)NO
InChIKey: OSBJPHXXKNVNGT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 407.47, ALogP 3.72, HBA 6, HBD 3, PSA 109.14, QED 0.27
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(-c2cnnn2CC(O)c2cccc(Br)c2)cc1)NO
InChIKey: CXCJVOTTZRAIPS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 530.42, ALogP 4.23, HBA 7, HBD 4, PSA 129.37, QED 0.16
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIKey: VYGQUTWHTHXGQB-FFHKNEKCSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 524.87, ALogP 11.54, HBA 2, HBD 0, PSA 26.3, QED 0.09
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-c2cnnn2Cc2ccccc2)c1)NO
InChIKey: UQIMEFHEVVKGJC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 421.5, ALogP 3.78, HBA 6, HBD 3, PSA 109.14, QED 0.25
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-c2cnnn2Cc2ccc(F)cc2)c1)NO
InChIKey: RUSJYWZWAOCFFO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 439.49, ALogP 3.92, HBA 6, HBD 3, PSA 109.14, QED 0.24
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-c2cnnn2-c2ccccc2)c1)NO
InChIKey: WHOVTJMDYILSIW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 407.47, ALogP 3.72, HBA 6, HBD 3, PSA 109.14, QED 0.27
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-c2cnnn2CC(O)c2cccc(Br)c2)c1)NO
InChIKey: NXGMKXAFBYEHBZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 530.42, ALogP 4.23, HBA 7, HBD 4, PSA 129.37, QED 0.16
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)SCF
InChIKey: XTULMSXFIHGYFS-VLSRWLAYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of fluormone labelled PL Red from human recombinant progesterone receptor after 1 to 6 hrs ligand by fluorescence polarization assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 538.58, ALogP 4.93, HBA 7, HBD 1, PSA 93.81, QED 0.54
Compound (SMILES): COc1cccc(/C=C/c2ccc3cccc(O)c3n2)c1
InChIKey: SADQNNIVDUABSE-CSKARUKUSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 277.32, ALogP 4.12, HBA 3, HBD 1, PSA 42.35, QED 0.78
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]2O)c(=S)[nH]1
InChIKey: BAIJAODZQNTGJN-XVFCMESISA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 567.13, ALogP 0.11, HBA 11, HBD 7, PSA 238.07, QED 0.13
Compound (SMILES): Cl.Nc1c2c(nc3ccccc13)CCCC2
InChIKey: ZUFVXZVXEJHHBN-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 198.27, ALogP 2.7, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O
InChIKey: JPNBLHSBLCCTEO-VPCXQMTMSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B polymerase in HCV genotype 1a infected in human HuH7 replicon cells after 96 hrs by RT-PCR analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 498.17, ALogP -2.11, HBA 12, HBD 7, PSA 264.37, QED 0.19
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.Cl
InChIKey: XWAIAVWHZJNZQQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 379.5, ALogP 4.36, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
InChIKey: LLVZBTWPGQVVLW-SNAWJCMRSA-N
Target: Very long-chain specific acyl-CoA dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P49748
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 469.55, ALogP 4.95, HBA 7, HBD 2, PSA 98.26, QED 0.36
Compound (SMILES): CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O
InChIKey: GCFBRXLSHGKWDP-XCGNWRKASA-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 645.68, ALogP -1.11, HBA 13, HBD 4, PSA 220.26, QED 0.14
Compound (SMILES): COc1ccc(NC(=O)Cn2nnc(-c3ccccc3NC(=O)c3cccs3)n2)cc1
InChIKey: CDDSVSURBAGEOA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 434.48, ALogP 3.3, HBA 8, HBD 2, PSA 111.03, QED 0.46
Compound (SMILES): NC(=O)c1cccc2cn[nH]c12
InChIKey: ZWZKHJQCLZIUIT-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP2K2
Measurement: Ki = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 161.16, ALogP 0.66, HBA 2, HBD 2, PSA 71.77, QED 0.64
Compound (SMILES): COc1cc(O)c(C(=O)O)c(-c2cc(O)c(O)cc2C)c1
InChIKey: ADPBTBPPIIKLEH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 290.27, ALogP 2.49, HBA 5, HBD 4, PSA 107.22, QED 0.65
Compound (SMILES): c1ccc(CNCc2ccc(CN3CCCNCCNCCCNCC3)cc2)nc1
InChIKey: CWJJHESJXJQCJA-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]12G5 antibody from extracellular loop 2 of human CXCR4 D182A mutant expressed in COS7 cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 410.61, ALogP 1.74, HBA 6, HBD 4, PSA 64.25, QED 0.58
Compound (SMILES): c1ccc(CNCc2ccc(CN3CCCNCCNCCCNCC3)cc2)cc1
InChIKey: YRMKTQNDPSHONR-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 Q200W mutant expressed in COS7 cells coexpressing G protein Gqi4myr assessed as inhibition of CXCL12-induced phosphatidylinositol turnover
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 409.62, ALogP 2.34, HBA 5, HBD 4, PSA 51.36, QED 0.59
Compound (SMILES): CCCCCCCCSc1nnc(CSc2nc3nc(C)cc(C)n3n2)o1
InChIKey: VARRERAPEJSWEL-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 406.58, ALogP 4.87, HBA 9, HBD 0, PSA 82, QED 0.33
Compound (SMILES): O=[N+]([O-])c1cccc2c(Br)n[nH]c12
InChIKey: NFSTZPMYAZRZPC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 242.03, ALogP 2.23, HBA 3, HBD 1, PSA 71.82, QED 0.62