lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1C=CC(=O)c2c(O)c(Cl)c(Cl)c(O)c21
InChIKey: KFAVXUQFBGHURZ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 259.04, ALogP 2.34, HBA 4, HBD 2, PSA 74.6, QED 0.7
Compound (SMILES): Cc1ncc(COP(=O)(O)O)c(C=O)c1O
InChIKey: NGVDGCNFYWLIFO-UHFFFAOYSA-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 247.14, ALogP 0.52, HBA 5, HBD 3, PSA 116.95, QED 0.52
Compound (SMILES): CN(C)CC1CC2c3cc(F)ccc3Cc3ccc(F)cc3N2O1
InChIKey: GEDGEGJCGBTAON-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity for human cloned Alpha-2C adrenergic receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 330.38, ALogP 3.68, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): CN(C)CC1CC2c3ccccc3Cc3ccc(F)cc3N2O1
InChIKey: MSQRTETUBFIHMP-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity for human cloned Alpha-2C adrenergic receptor
Measurement: IC50 = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 312.39, ALogP 3.54, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12
InChIKey: CZTQZXZIADLWOZ-CRAIPNDOSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.5, ALogP -0.32, HBA 6, HBD 1, PSA 93.42, QED 0.52
Compound (SMILES): O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: WMBWREPUVVBILR-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 458.38, ALogP 2.23, HBA 11, HBD 8, PSA 197.37, QED 0.21
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2ccccc2)cc1
InChIKey: QCLOBJCDRHHNCL-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 350.4, ALogP 1.39, HBA 5, HBD 2, PSA 95.94, QED 0.58
Compound (SMILES): Cn1ccc2c3c(ccc21)N(C(=O)Nc1cccnc1)CC3
InChIKey: WWORPZXUCHHSOT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from rat 5-HT2C receptor expressed in HEK293
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 292.34, ALogP 3.17, HBA 3, HBD 1, PSA 50.16, QED 0.75
Compound (SMILES): Cn1ccc2cc(NC(=O)Nc3cccnc3)ccc21
InChIKey: OJZZJTLBYXHUSJ-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 266.3, ALogP 3.22, HBA 3, HBD 2, PSA 58.95, QED 0.75
Compound (SMILES): O=C(OC1CC2CCCC1N2)c1ccccc1
InChIKey: AKLGENRCHBXEKW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of [3H]- quinuclidinyl benzilate binding to Muscarinic acetylcholine receptor M4 expressed in CHO cell membranes
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 231.29, ALogP 2.13, HBA 3, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21
InChIKey: GNBHRKFJIUUOQI-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 332.31, ALogP 3.67, HBA 5, HBD 2, PSA 75.99, QED 0.61
Compound (SMILES): CN(C)CC1CC2c3ccccc3Cc3ccc(Cl)cc3N2O1
InChIKey: JTLCTTWVUAIQHD-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity for human cloned Alpha-2A adrenergic receptor
Measurement: IC50 = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 328.84, ALogP 4.06, HBA 3, HBD 0, PSA 15.71, QED 0.83
Compound (SMILES): Cc1[nH]c2ccccc2c1CC(=O)O
InChIKey: QJNNHJVSQUUHHE-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 189.21, ALogP 2.1, HBA 1, HBD 2, PSA 53.09, QED 0.76
Compound (SMILES): Sc1nc(-c2ccccc2)nn1-c1ccccc1
InChIKey: ZUEBSLXIWLEWET-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 253.33, ALogP 3.22, HBA 4, HBD 1, PSA 30.71, QED 0.71
Compound (SMILES): COc1ccc(C2=NNC(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIKey: MRBFFQVXMIGKST-NWDGAFQWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human SERT expressed in HEK293 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 286.33, ALogP 2.12, HBA 4, HBD 1, PSA 59.92, QED 0.87
Compound (SMILES): CC(=O)N(O)C/C=C/c1cccc(Oc2ccccc2)c1
InChIKey: CEUDWZXMLMKPNN-SOFGYWHQSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21 incubated for 15 mins prior to prewarming for 30 secs followed by CaCl2+ and arachidonic acid addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 283.33, ALogP 3.73, HBA 3, HBD 1, PSA 49.77, QED 0.67
Compound (SMILES): O=c1c(C(c2ccc(-c3ccccc3)cc2)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12
InChIKey: OIPHMWHPPCNNHP-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1 in presence of BSA
Measurement: IC50 = 44500 nM (pChEMBL 4.349999904632568)
Descriptors: MW 488.5, ALogP 6.16, HBA 6, HBD 2, PSA 100.88, QED 0.31
Compound (SMILES): O=C(NCCSSCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O)/C(Cc1ccc(O)c(Br)c1)=N/O
InChIKey: LMAFSGDNHVBIHU-XUIWWLCJSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length C-terminal FLAG-tagged human HDAC6 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 664.4, ALogP 3.68, HBA 10, HBD 6, PSA 163.84, QED 0.06
Compound (SMILES): Nc1ccc2c(c1)Cc1ccccc1-2
InChIKey: CFRFHWQYWJMEJN-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 181.24, ALogP 2.84, HBA 1, HBD 1, PSA 26.02, QED 0.53
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC
InChIKey: JTVPZMFULRWINT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: DRUGMATRIX: Dopamine D2L radioligand binding (ligand: [3H] Spiperone)
Measurement: Ki = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 328.43, ALogP 1.17, HBA 5, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)O
InChIKey: IPCSVZSSVZVIGE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]BRL49653 from Homo sapiens (human) PPARgamma receptor by scintillation proximity assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 256.43, ALogP 5.55, HBA 1, HBD 1, PSA 37.3, QED 0.41
Compound (SMILES): CN(C)c1ccc(C(c2c(O)oc3ccccc3c2=O)c2c(O)oc3ccccc3c2=O)cc1
InChIKey: USKPTQBBWNBVFF-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease
Measurement: IC50 = 81283.05 nM (pChEMBL 4.090000152587891)
Descriptors: MW 455.47, ALogP 4.56, HBA 7, HBD 2, PSA 104.12, QED 0.41
Compound (SMILES): c1ccc(CNC[C@@H]2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)cc1
InChIKey: JCFDYNJSFCXYRT-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to human cloned 5-hydroxytryptamine 1B receptor in CHO cells by [3H]5-HT binding displacement.
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 400.53, ALogP 3.4, HBA 5, HBD 2, PSA 61.77, QED 0.48
Compound (SMILES): COC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(I)cc1)N2C
InChIKey: SIIICDNNMDMWCI-VOFREWHGSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from norepinephrine transporter (NET) in rat brain membranes
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 385.25, ALogP 3.03, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): Cc1cc(/N=N/c2ccccc2C)ccc1N
InChIKey: PFRYFZZSECNQOL-WUKNDPDISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 225.29, ALogP 4.3, HBA 3, HBD 1, PSA 50.74, QED 0.6
Compound (SMILES): COC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(C)cc1)N2C
InChIKey: MMKZDDDDODERSJ-GXRBRPDZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for [3H]DA (Dopamine transporter) uptake by striated synaptosomes
Measurement: Ki = 6.92 nM (pChEMBL 8.15999984741211)
Descriptors: MW 273.38, ALogP 2.73, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): Nc1nc(N)c2c(Sc3ccc(Cl)cc3)cccc2n1
InChIKey: AVRPDIOCAAWICH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli Dihydrofolate reductase in presence of 100 uM Dihydrofolate reductase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 302.79, ALogP 3.6, HBA 5, HBD 2, PSA 77.82, QED 0.76
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1
InChIKey: LFOGEPKUSWRLCL-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 504.61, ALogP 3.74, HBA 6, HBD 2, PSA 122.24, QED 0.59
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(N)=O)[nH]c3ccc(Cl)cc23)c1
InChIKey: GXWODWMYKXULHQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 Y181I mutant
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 362.84, ALogP 3.37, HBA 3, HBD 2, PSA 93.02, QED 0.75
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCN(C(=O)CC(C)C)CC3)cc2)cc1
InChIKey: UYFGGWJRPCRSHW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 488.61, ALogP 3.38, HBA 5, HBD 2, PSA 113.01, QED 0.56
Compound (SMILES): COCCOC(=O)N1CCC(C(C(=O)O)N(CCOC)S(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)CC1
InChIKey: IIBGHLQTRXDEKI-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 564.66, ALogP 2.95, HBA 8, HBD 1, PSA 131.91, QED 0.36
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCN(C(=O)N4CCOCC4)CC3)cc2)cc1
InChIKey: ICFOTHUAZLHTNP-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 517.6, ALogP 2.26, HBA 6, HBD 2, PSA 125.48, QED 0.58
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2ccccc21
InChIKey: VDWLCYCWLIKWBV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 257.31, ALogP 2.88, HBA 3, HBD 0, PSA 39.07, QED 0.71
Compound (SMILES): COCCOC(=O)N1CCC(C(NS(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)C(=O)O)CC1
InChIKey: YUWSFQQPCKKPJG-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 506.58, ALogP 2.59, HBA 7, HBD 2, PSA 131.47, QED 0.47
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCNCC3)cc2)cc1
InChIKey: QPSBVVFMTSFAJY-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 404.49, ALogP 2.09, HBA 5, HBD 3, PSA 104.73, QED 0.65
Compound (SMILES): COC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccccc1)N2C
InChIKey: OMBOXYLBBHNWHL-VOFREWHGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 259.35, ALogP 2.43, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): CCOC(=O)N1CCC(C(NS(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)C(=O)O)CC1
InChIKey: ILTCMGUVAAYHSE-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 476.55, ALogP 2.96, HBA 6, HBD 2, PSA 122.24, QED 0.6
Compound (SMILES): COCCOC(=O)N1CCC(C(C(=O)O)N(C)S(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)CC1
InChIKey: IOANZCGEYMTXEK-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 520.6, ALogP 2.93, HBA 7, HBD 1, PSA 122.68, QED 0.47
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)NC(C(=O)O)C2CCN(C(=O)OCCOC)CC2)cc1
InChIKey: IRVGVLJCCVMVAY-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13
Measurement: IC50 = 791 nM (pChEMBL 6.099999904632568)
Descriptors: MW 472.56, ALogP 2.09, HBA 7, HBD 2, PSA 131.47, QED 0.44
Compound (SMILES): COC(=O)N1CCC(C(NS(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)C(=O)O)CC1
InChIKey: SBYCYYMPCYJMTP-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13
Measurement: IC50 = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 462.52, ALogP 2.57, HBA 6, HBD 2, PSA 122.24, QED 0.65
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCN(C(=O)OC(C)C)CC3)cc2)cc1
InChIKey: HGCZRPPCNXJXAB-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 490.58, ALogP 3.35, HBA 6, HBD 2, PSA 122.24, QED 0.58
Compound (SMILES): COCCOC(=O)N1CCC(C(C(=O)O)N(Cc2ccccn2)S(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)CC1
InChIKey: BLYHHTXBRXLLOI-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 597.69, ALogP 3.9, HBA 8, HBD 1, PSA 135.57, QED 0.31
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccc3)nc(NCCO)nc21
InChIKey: WHDJEAZLMYPLGL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK2
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 326.4, ALogP 2.42, HBA 7, HBD 3, PSA 87.89, QED 0.62
Compound (SMILES): COCCOC(=O)N1CCC(C(NS(=O)(=O)c2ccc(-c3ccc(SC)cc3)cc2)C(=O)O)CC1
InChIKey: FNURWSLLBXZLRC-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 522.65, ALogP 3.3, HBA 7, HBD 2, PSA 122.24, QED 0.36
Compound (SMILES): COCCOC(=O)N1CCC(C(NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)C(=O)O)CC1
InChIKey: PYGZWPVJQNBFNS-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 492.55, ALogP 2.71, HBA 7, HBD 2, PSA 131.47, QED 0.48
Compound (SMILES): COCCOC(=O)N1CCC(C(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)C(=O)O)CC1
InChIKey: IMQVPVWXNJYVAS-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13
Measurement: IC50 = 55.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 476.55, ALogP 2.58, HBA 6, HBD 2, PSA 122.24, QED 0.53
Compound (SMILES): O=C(CC(CSc1ccccc1)C(=O)O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: JXAGDPXECXQWBC-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 410.92, ALogP 6.07, HBA 3, HBD 1, PSA 54.37, QED 0.36
Compound (SMILES): Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1
InChIKey: FUSNMLFNXJSCDI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2B radioligand binding (ligand: [3H] Lysergic acid diethylamide)
Measurement: Ki = 1277 nM (pChEMBL 5.889999866485596)
Descriptors: MW 307.42, ALogP 4.95, HBA 2, HBD 0, PSA 12.47, QED 0.62
Compound (SMILES): CC(=O)Nc1ccc2c(c1)Cc1ccccc1-2
InChIKey: CZIHNRWJTSTCEX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2B radioligand binding (ligand: [3H] Lysergic acid diethylamide)
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 223.27, ALogP 3.22, HBA 1, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O
InChIKey: LMJSLTNSBFUCMU-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.66, ALogP 0.82, HBA 5, HBD 3, PSA 118.36, QED 0.66
Compound (SMILES): Cc1cc(=O)oc2cc(O)c(O)cc12
InChIKey: KVOJTUXGYQVLAJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 192.17, ALogP 1.51, HBA 4, HBD 2, PSA 70.67, QED 0.49
Compound (SMILES): Cc1cc(-c2ccc(N)c(C)c2)ccc1N
InChIKey: NUIURNJTPRWVAP-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  12160 nM (pChEMBL 4.914999961853027)
Descriptors: MW 212.3, ALogP 3.13, HBA 2, HBD 2, PSA 52.04, QED 0.71
Compound (SMILES): NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl
InChIKey: JIVPVXMEBJLZRO-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human recombinant full length CA6 by stopped-flow CO2 hydration method
Measurement: Ki = 1347 nM (pChEMBL 5.869999885559082)
Descriptors: MW 338.77, ALogP 0.92, HBA 4, HBD 3, PSA 109.49, QED 0.76
Compound (SMILES): CCN(CC)c1ccc2c(C)cc(=O)oc2c1
InChIKey: AFYCEAFSNDLKSX-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 231.29, ALogP 2.95, HBA 3, HBD 0, PSA 33.45, QED 0.76
Compound (SMILES): Nc1ccc2cc3ccccc3cc2c1
InChIKey: YCSBALJAGZKWFF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 193.25, ALogP 3.58, HBA 1, HBD 1, PSA 26.02, QED 0.43
Compound (SMILES): c1cc(CN2CCCCC2)cc(OCCCNc2nc3ccccc3s2)c1
InChIKey: KUBONGDXTUOOLM-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 381.55, ALogP 5.16, HBA 5, HBD 1, PSA 37.39, QED 0.55
Compound (SMILES): O=C1C=CC(=O)c2c(O)c(Cl)c(Cl)c(O)c21
InChIKey: KFAVXUQFBGHURZ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 259.04, ALogP 2.34, HBA 4, HBD 2, PSA 74.6, QED 0.7
Compound (SMILES): Cc1ncc(COP(=O)(O)O)c(C=O)c1O
InChIKey: NGVDGCNFYWLIFO-UHFFFAOYSA-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 = 10321.7 nM (pChEMBL 4.989999771118164)
Descriptors: MW 247.14, ALogP 0.52, HBA 5, HBD 3, PSA 116.95, QED 0.52
Compound (SMILES): CN(C)CC1CC2c3cc(F)ccc3Cc3ccc(F)cc3N2O1
InChIKey: GEDGEGJCGBTAON-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for human cloned 5-hydroxytryptamine 1A receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 330.38, ALogP 3.68, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): CN(C)CC1CC2c3ccccc3Cc3ccc(F)cc3N2O1
InChIKey: MSQRTETUBFIHMP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for human cloned 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 312.39, ALogP 3.54, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12
InChIKey: CZTQZXZIADLWOZ-CRAIPNDOSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.5, ALogP -0.32, HBA 6, HBD 1, PSA 93.42, QED 0.52
Compound (SMILES): O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: WMBWREPUVVBILR-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 458.38, ALogP 2.23, HBA 11, HBD 8, PSA 197.37, QED 0.21
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2ccccc2)cc1
InChIKey: QCLOBJCDRHHNCL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human isoenzyme Carbonic anhydrase I
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 350.4, ALogP 1.39, HBA 5, HBD 2, PSA 95.94, QED 0.58
Compound (SMILES): Cn1ccc2cc(NC(=O)Nc3cccnc3)ccc21
InChIKey: OJZZJTLBYXHUSJ-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 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 266.3, ALogP 3.22, HBA 3, HBD 2, PSA 58.95, QED 0.75
Compound (SMILES): O=C(OC1CC2CCCC1N2)c1ccccc1
InChIKey: AKLGENRCHBXEKW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of [3H]- oxotremorine-M binding to human Muscarinic acetylcholine receptor M4 in CHO cell membranes
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 231.29, ALogP 2.13, HBA 3, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21
InChIKey: GNBHRKFJIUUOQI-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 332.31, ALogP 3.67, HBA 5, HBD 2, PSA 75.99, QED 0.61
Compound (SMILES): CN(C)CC1CC2c3ccccc3Cc3ccc(Cl)cc3N2O1
InChIKey: JTLCTTWVUAIQHD-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity for human cloned Alpha-2C adrenergic receptor
Measurement: IC50 = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 328.84, ALogP 4.06, HBA 3, HBD 0, PSA 15.71, QED 0.83
Compound (SMILES): Cc1[nH]c2ccccc2c1CC(=O)O
InChIKey: QJNNHJVSQUUHHE-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 189.21, ALogP 2.1, HBA 1, HBD 2, PSA 53.09, QED 0.76
Compound (SMILES): Sc1nc(-c2ccccc2)nn1-c1ccccc1
InChIKey: ZUEBSLXIWLEWET-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 253.33, ALogP 3.22, HBA 4, HBD 1, PSA 30.71, QED 0.71
Compound (SMILES): COc1ccc(C2=NNC(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIKey: MRBFFQVXMIGKST-NWDGAFQWSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NE reuptake at human NET expressed in HEK cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 286.33, ALogP 2.12, HBA 4, HBD 1, PSA 59.92, QED 0.87
Compound (SMILES): CC(=O)N(O)C/C=C/c1cccc(Oc2ccccc2)c1
InChIKey: CEUDWZXMLMKPNN-SOFGYWHQSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of 5-lipoxygenase from human polymorphs
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 283.33, ALogP 3.73, HBA 3, HBD 1, PSA 49.77, QED 0.67
Compound (SMILES): O=C(NCCSSCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O)/C(Cc1ccc(O)c(Br)c1)=N/O
InChIKey: LMAFSGDNHVBIHU-XUIWWLCJSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of C-terminal His-tagged recombinant human HDAC3 (1 to 428 residues)/N-terminal GST-tagged recombinant human NCoR2 (395 to 489 residues) co-expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 664.4, ALogP 3.68, HBA 10, HBD 6, PSA 163.84, QED 0.06
Compound (SMILES): Nc1ccc2c(c1)Cc1ccccc1-2
InChIKey: CFRFHWQYWJMEJN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 181.24, ALogP 2.84, HBA 1, HBD 1, PSA 26.02, QED 0.53
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC
InChIKey: JTVPZMFULRWINT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: DRUGMATRIX: Dopamine D3 radioligand binding (ligand: [3H] Spiperone)
Measurement: IC50 = 1149 nM (pChEMBL 5.940000057220459)
Descriptors: MW 328.43, ALogP 1.17, HBA 5, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)O
InChIKey: IPCSVZSSVZVIGE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW2331 from Homo sapiens (human) PPARalpha receptor by scintillation proximity assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 256.43, ALogP 5.55, HBA 1, HBD 1, PSA 37.3, QED 0.41
Compound (SMILES): c1ccc(CNC[C@@H]2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)cc1
InChIKey: JCFDYNJSFCXYRT-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Measurement of agonist induced [35S]GTP-gamma-S, binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor.
Measurement: EC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 400.53, ALogP 3.4, HBA 5, HBD 2, PSA 61.77, QED 0.48
Compound (SMILES): COC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(I)cc1)N2C
InChIKey: SIIICDNNMDMWCI-VOFREWHGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Compound was tested for binding affinity to dopamine reuptake sites in the tissue homogenates prepared from primate rat striatum using [3H]CFT as radioligand
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 385.25, ALogP 3.03, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): Cc1cc(/N=N/c2ccccc2C)ccc1N
InChIKey: PFRYFZZSECNQOL-WUKNDPDISA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 225.29, ALogP 4.3, HBA 3, HBD 1, PSA 50.74, QED 0.6
Compound (SMILES): COC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(C)cc1)N2C
InChIKey: MMKZDDDDODERSJ-GXRBRPDZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibitory activity against Serotonin transporter was determined for [3H]5-HT (serotonin) uptake by striated synaptosomes
Measurement: IC50 = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 273.38, ALogP 2.73, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): Nc1nc(N)c2c(Sc3ccc(Cl)cc3)cccc2n1
InChIKey: AVRPDIOCAAWICH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition constant against Dihydrofolate reductase
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 302.79, ALogP 3.6, HBA 5, HBD 2, PSA 77.82, QED 0.76
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(N)=O)[nH]c3ccc(Cl)cc23)c1
InChIKey: GXWODWMYKXULHQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase assessed as reduction of biotin-dUTP incorporation into protein using ABTS as substrate incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 362.84, ALogP 3.37, HBA 3, HBD 2, PSA 93.02, QED 0.75
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2ccccc21
InChIKey: VDWLCYCWLIKWBV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 257.31, ALogP 2.88, HBA 3, HBD 0, PSA 39.07, QED 0.71
Compound (SMILES): COCCOC(=O)N1CCC(C(NS(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)C(=O)O)CC1
InChIKey: YUWSFQQPCKKPJG-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 506.58, ALogP 2.59, HBA 7, HBD 2, PSA 131.47, QED 0.47
Compound (SMILES): COC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccccc1)N2C
InChIKey: OMBOXYLBBHNWHL-VOFREWHGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5HTT
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 259.35, ALogP 2.43, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccc3)nc(NCCO)nc21
InChIKey: WHDJEAZLMYPLGL-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1D
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 326.4, ALogP 2.42, HBA 7, HBD 3, PSA 87.89, QED 0.62
Compound (SMILES): Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1
InChIKey: FUSNMLFNXJSCDI-UHFFFAOYSA-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 307.42, ALogP 4.95, HBA 2, HBD 0, PSA 12.47, QED 0.62
Compound (SMILES): CC(=O)Nc1ccc2c(c1)Cc1ccccc1-2
InChIKey: CZIHNRWJTSTCEX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2B radioligand binding (ligand: [3H] Lysergic acid diethylamide)
Measurement: Ki = 2017 nM (pChEMBL 5.699999809265137)
Descriptors: MW 223.27, ALogP 3.22, HBA 1, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O
InChIKey: LMJSLTNSBFUCMU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.66, ALogP 0.82, HBA 5, HBD 3, PSA 118.36, QED 0.66
Compound (SMILES): Cc1cc(=O)oc2cc(O)c(O)cc12
InChIKey: KVOJTUXGYQVLAJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 192.17, ALogP 1.51, HBA 4, HBD 2, PSA 70.67, QED 0.49
Compound (SMILES): NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl
InChIKey: JIVPVXMEBJLZRO-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant full length CA7 by stopped-flow CO2 hydration method
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 338.77, ALogP 0.92, HBA 4, HBD 3, PSA 109.49, QED 0.76
Compound (SMILES): CCN(CC)c1ccc2c(C)cc(=O)oc2c1
InChIKey: AFYCEAFSNDLKSX-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 231.29, ALogP 2.95, HBA 3, HBD 0, PSA 33.45, QED 0.76
Compound (SMILES): Nc1ccc2cc3ccccc3cc2c1
InChIKey: YCSBALJAGZKWFF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 193.25, ALogP 3.58, HBA 1, HBD 1, PSA 26.02, QED 0.43
Compound (SMILES): c1cc(CN2CCCCC2)cc(OCCCNc2nc3ccccc3s2)c1
InChIKey: KUBONGDXTUOOLM-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 381.55, ALogP 5.16, HBA 5, HBD 1, PSA 37.39, QED 0.55
Compound (SMILES): O=C1C=CC(=O)c2c(O)c(Cl)c(Cl)c(O)c21
InChIKey: KFAVXUQFBGHURZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 259.04, ALogP 2.34, HBA 4, HBD 2, PSA 74.6, QED 0.7
Compound (SMILES): Cc1ncc(COP(=O)(O)O)c(C=O)c1O
InChIKey: NGVDGCNFYWLIFO-UHFFFAOYSA-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 247.14, ALogP 0.52, HBA 5, HBD 3, PSA 116.95, QED 0.52
Compound (SMILES): CN(C)CC1CC2c3cc(F)ccc3Cc3ccc(F)cc3N2O1
InChIKey: GEDGEGJCGBTAON-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity for human cloned 5-hydroxytryptamine 1D receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 330.38, ALogP 3.68, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): CN(C)CC1CC2c3ccccc3Cc3ccc(F)cc3N2O1
InChIKey: MSQRTETUBFIHMP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity for human cloned 5-hydroxytryptamine 1D receptor
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 312.39, ALogP 3.54, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12
InChIKey: CZTQZXZIADLWOZ-CRAIPNDOSA-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 415.5, ALogP -0.32, HBA 6, HBD 1, PSA 93.42, QED 0.52
Compound (SMILES): O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: WMBWREPUVVBILR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 458.38, ALogP 2.23, HBA 11, HBD 8, PSA 197.37, QED 0.21
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2ccccc2)cc1
InChIKey: QCLOBJCDRHHNCL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human isoenzyme Carbonic anhydrase II
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 350.4, ALogP 1.39, HBA 5, HBD 2, PSA 95.94, QED 0.58
Compound (SMILES): Cn1ccc2cc(NC(=O)Nc3cccnc3)ccc21
InChIKey: OJZZJTLBYXHUSJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 266.3, ALogP 3.22, HBA 3, HBD 2, PSA 58.95, QED 0.75
Compound (SMILES): O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21
InChIKey: GNBHRKFJIUUOQI-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 332.31, ALogP 3.67, HBA 5, HBD 2, PSA 75.99, QED 0.61
Compound (SMILES): CN(C)CC1CC2c3ccccc3Cc3ccc(Cl)cc3N2O1
InChIKey: JTLCTTWVUAIQHD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for human cloned 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 328.84, ALogP 4.06, HBA 3, HBD 0, PSA 15.71, QED 0.83
Compound (SMILES): Cc1[nH]c2ccccc2c1CC(=O)O
InChIKey: QJNNHJVSQUUHHE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 19800.3 nM (pChEMBL 4.699999809265137)
Descriptors: MW 189.21, ALogP 2.1, HBA 1, HBD 2, PSA 53.09, QED 0.76
Compound (SMILES): Sc1nc(-c2ccccc2)nn1-c1ccccc1
InChIKey: ZUEBSLXIWLEWET-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 253.33, ALogP 3.22, HBA 4, HBD 1, PSA 30.71, QED 0.71
Compound (SMILES): COc1ccc(C2=NNC(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIKey: MRBFFQVXMIGKST-NWDGAFQWSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 assessed as cAMP hydrolysis
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 286.33, ALogP 2.12, HBA 4, HBD 1, PSA 59.92, QED 0.87
Compound (SMILES): CC(=O)N(O)C/C=C/c1cccc(Oc2ccccc2)c1
InChIKey: CEUDWZXMLMKPNN-SOFGYWHQSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli by cell-free assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 283.33, ALogP 3.73, HBA 3, HBD 1, PSA 49.77, QED 0.67
Compound (SMILES): O=C(NCCSSCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O)/C(Cc1ccc(O)c(Br)c1)=N/O
InChIKey: LMAFSGDNHVBIHU-XUIWWLCJSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant full length C-terminal FLAG-tagged human HDAC2 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 664.4, ALogP 3.68, HBA 10, HBD 6, PSA 163.84, QED 0.06
Compound (SMILES): Nc1ccc2c(c1)Cc1ccccc1-2
InChIKey: CFRFHWQYWJMEJN-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 181.24, ALogP 2.84, HBA 1, HBD 1, PSA 26.02, QED 0.53
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC
InChIKey: JTVPZMFULRWINT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: DRUGMATRIX: Dopamine D3 radioligand binding (ligand: [3H] Spiperone)
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 328.43, ALogP 1.17, HBA 5, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)O
InChIKey: IPCSVZSSVZVIGE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Antagonist activity at recombinant rat TRPV2 expressed in HEK293 cells assessed as inhibition of LPC-induced Ca2+ levels preincubated for 5 mins followed by agonist addition by Fuo-4-AM based spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 256.43, ALogP 5.55, HBA 1, HBD 1, PSA 37.3, QED 0.41