lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N[C@H](C(=O)O)c1cccc(O)c1
InChIKey: DQLYTFPAEVJTFM-ZETCQYMHSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 167.16, ALogP 0.48, HBA 3, HBD 3, PSA 83.55, QED 0.6
Compound (SMILES): N[C@@H](C[C@H](CCCC(c1ccccc1)c1ccccc1)C(=O)O)C(=O)O
InChIKey: DWLOVDOPFJPWNE-HKUYNNGSSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: In vitro antagonist activity at recombinant human Metabotropic glutamate receptor 2 expressed in RGT cells.
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 355.43, ALogP 3.49, HBA 3, HBD 3, PSA 100.62, QED 0.61
Compound (SMILES): N[C@@H](C[C@H](CC(c1ccccc1)c1ccccc1)C(=O)O)C(=O)O
InChIKey: LSXSDBGWRLZZIR-RDJZCZTQSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Binding affinity against Ionotropic glutamate receptor using ACPD sensitive [3H]- glutamate displacement from rat forebrain preparations
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 327.38, ALogP 2.71, HBA 3, HBD 3, PSA 100.62, QED 0.69
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Sc1ccc(F)cc1F)C(=O)CC2
InChIKey: HDUWKQUHMUSICC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human Prostaglandin G/H synthase 2 expressed in CHO (chinese hamster ovary) cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 369.41, ALogP 3.62, HBA 4, HBD 1, PSA 63.24, QED 0.89
Compound (SMILES): CN(C)CC#CCN1CCCC1=O
InChIKey: VFCXPAQOWQSKLL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity at [3H]QNB and GppNHp radiolabeled muscarinic M2 receptor in rat heart.
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 180.25, ALogP 0.17, HBA 2, HBD 0, PSA 23.55, QED 0.57
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Sc1nccs1)C(=O)CC2
InChIKey: DXXOQPYKXLLPNU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of prostaglandin G/H synthase 2 expressed in human osteosarcoma 143 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 340.45, ALogP 2.79, HBA 6, HBD 1, PSA 76.13, QED 0.93
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(C[N+](C)(C)C4CCOCC4)cc2)CCC3)cc1.[Cl-]
InChIKey: VDALIBWXVQVFGZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory effect on the binding of [125I]RANTES to C-C chemokine receptor type 1-expressing CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 495.69, ALogP 6.78, HBA 2, HBD 1, PSA 38.33, QED 0.38
Compound (SMILES): COc1cc(NC(C)CCCN)c2ncccc2c1.O=P(O)(O)O.O=P(O)(O)O
InChIKey: GJOHLWZHWQUKAU-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 9981 nM (pChEMBL 5)
Descriptors: MW 259.35, ALogP 2.78, HBA 4, HBD 2, PSA 60.17, QED 0.84
Compound (SMILES): CC(C)(C)CC(C)(C)c1ccc(OCCO)cc1
InChIKey: JYCQQPHGFMYQCF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 250.38, ALogP 3.77, HBA 2, HBD 1, PSA 29.46, QED 0.86
Compound (SMILES): c1ccc(CN2CCC3(CCc4ccccc4O3)CC2)cc1
InChIKey: CRKWADRIYCMTBU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Compound was tested for its binding affinity towards Muscarinic acetylcholine receptor M2 using [3H]NMS from rat heart
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 293.41, ALogP 4.05, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): S=C=Nc1cccc(C2(N3CCCCC3)CCCCC2)c1
InChIKey: FGSGBQAQSPSRJK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 300.47, ALogP 5.07, HBA 3, HBD 0, PSA 15.6, QED 0.57
Compound (SMILES): CN1CCN(c2nc3ccccc3c(-c3ccccc3)c2COC(=O)c2ccccc2)CC1
InChIKey: XCIRQPUTPHXDOS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter was determined in rat forebrain membrane
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 437.54, ALogP 5.01, HBA 5, HBD 0, PSA 45.67, QED 0.41
Compound (SMILES): O=C(O)[C@@H]1C[C@@H](C(=O)O)N1
InChIKey: JMVIGOFRIJJUAW-HRFVKAFMSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 145.11, ALogP -1.11, HBA 3, HBD 3, PSA 86.63, QED 0.46
Compound (SMILES): CN1CCN(c2ccc3ccccc3n2)CC1
InChIKey: HOMWNUXPSJQSSU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 227.31, ALogP 1.99, HBA 3, HBD 0, PSA 19.37, QED 0.74
Compound (SMILES): O=C1c2ccccc2CCC12CCN(Cc1ccccc1)CC2
InChIKey: PZWPPSAANHYITK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Compound was tested for its binding affinity towards Muscarinic acetylcholine receptor M2 using [3H]NMS from rat heart
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 305.42, ALogP 4.1, HBA 2, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): N#Cc1ccc(-c2ccc(OCCC(=O)NO)cc2)cc1
InChIKey: XZWFHJUEAVOHHG-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity to stromelysin-1 catalytic domain expressed in Escherichia coli BL21 (DE3) by isothermal titration colorimetry
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 282.3, ALogP 2.5, HBA 4, HBD 2, PSA 82.35, QED 0.65
Compound (SMILES): COC(=O)/C=C/C=C/c1ccc2c(c1)OCO2
InChIKey: VOZJBFJHMHRLDN-ZUVMSYQZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Mus musculus
UniProt: Q8BW75
Assay: Competitive inhibition of mouse brain mitochondrial MAO-B using kynuramine as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 232.24, ALogP 2.16, HBA 4, HBD 0, PSA 44.76, QED 0.45
Compound (SMILES): O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1
InChIKey: MXXWOMGUGJBKIW-YPCIICBESA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAOB in rat brain mitochondria
Measurement: Ki = 91300 nM (pChEMBL 4.039999961853027)
Descriptors: MW 285.34, ALogP 3, HBA 3, HBD 0, PSA 38.77, QED 0.63
Compound (SMILES): O=C(O)c1cc(O)c(O)c(O)c1
InChIKey: LNTHITQWFMADLM-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-mediated NO production in LPS-induced mouse BV2 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 170.12, ALogP 0.5, HBA 4, HBD 4, PSA 97.99, QED 0.46
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2C[C@@H](O)[C@@H](O)[C@H](O)[C@@H]2C(=O)NO)cc1
InChIKey: WSWMIGCNSWBCNT-KBUPBQIOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of heparin-binding HB-EGF shedding
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 400.41, ALogP -1.95, HBA 8, HBD 5, PSA 156.63, QED 0.22
Compound (SMILES): O=C(O)[C@@H]1C[C@H](C(=O)O)N1
InChIKey: JMVIGOFRIJJUAW-WSOKHJQSSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 145.11, ALogP -1.11, HBA 3, HBD 3, PSA 86.63, QED 0.46
Compound (SMILES): O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2c(c1)CNC(CF)C2
InChIKey: ZVBJVGBGWLUEOH-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibition of human PNMT K57A mutant
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 354.83, ALogP 3.12, HBA 3, HBD 2, PSA 58.2, QED 0.89
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: YOKBGCTZYPOSQM-HPSWDUTRSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5aR in CD88 transfected RBL cells assessed as inhibition of C5a-induced glucosaminidase release
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 896.11, ALogP 1.32, HBA 8, HBD 9, PSA 275.1, QED 0.07
Compound (SMILES): O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1NCCO
InChIKey: SURCGQGDUADKBL-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35739
Assay: Inhibition of binding of [125I]-NGF to TrkA in rat PC12 cells incubated for 2 hrs by gamma counting method
Measurement: IC50 = 5880 nM (pChEMBL 5.230000019073486)
Descriptors: MW 301.26, ALogP 0.84, HBA 6, HBD 2, PSA 112.78, QED 0.49
Compound (SMILES): Nc1c2ccccc2nc2ccccc12
InChIKey: XJGFWWJLMVZSIG-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 194.24, ALogP 2.97, HBA 2, HBD 1, PSA 38.91, QED 0.56
Compound (SMILES): CN1CCN(c2nc3ccccc3c3c2CC2CCC3C2)CC1
InChIKey: SRTWNZVLIRBNGI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to displace [3H]paroxetine bound to Serotonin transporter receptor in rat forebrain
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 307.44, ALogP 3.43, HBA 3, HBD 0, PSA 19.37, QED 0.8
Compound (SMILES): CC1CNc2c(cccc2S(=O)(=O)N[C@@H](Cc2nc3ccccc3s2)C(=O)N2CCC(CCO)CC2)C1
InChIKey: ZUKYKNIWXRZXON-YSYXNDDBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was evaluated for its inhibitory activity against Coagulation factor X
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 542.73, ALogP 3.41, HBA 7, HBD 3, PSA 111.63, QED 0.4
Compound (SMILES): CN1CCN(c2cc3c4c(cccc4n2)-c2ccccc2-3)CC1
InChIKey: XTTQFLVFNCITLP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter was determined in rat forebrain membrane
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 301.39, ALogP 3.63, HBA 3, HBD 0, PSA 19.37, QED 0.53
Compound (SMILES): CN1CCN(c2nc3ccccc3c3c2CCc2sccc2-3)CC1
InChIKey: UQLASFOWQSFVMZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter was determined in rat forebrain membrane
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 335.48, ALogP 3.81, HBA 4, HBD 0, PSA 19.37, QED 0.67
Compound (SMILES): CCOc1ccc(Cc2nc3cc(N=C=S)ccc3n2CCN(CC)CC)cc1
InChIKey: QIIKEXXYYPDZHL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 408.57, ALogP 5.1, HBA 6, HBD 0, PSA 42.65, QED 0.35
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
InChIKey: HPZJMUBDEAMBFI-WTNAPCKOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity to opioid receptor delta was determined in rat brain using [3H]DSTBULET as radioligand
Measurement: Ki = 629 nM (pChEMBL 6.199999809265137)
Descriptors: MW 513.6, ALogP -0.94, HBA 7, HBD 6, PSA 174.09, QED 0.2
Compound (SMILES): NCCCC(N)(C(=O)O)C(F)F
InChIKey: VLCYCQAOQCDTCN-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 182.17, ALogP -0.23, HBA 3, HBD 3, PSA 89.34, QED 0.55
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: YSPOTMDNGADFCJ-WUVHBKSUSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Ability to displace [3H]rauwolscine from cloned human Alpha-2B adrenergic receptor
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 609.72, ALogP 6.86, HBA 8, HBD 1, PSA 114.5, QED 0.09
Compound (SMILES): NC1C2CCC1c1c2cccc1C(F)(F)F
InChIKey: HHIJEPNAHYLKPE-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibitory constant against human phenylethanolamine N-methyl-transferase over-expressed in Escherichia coli
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 227.23, ALogP 3.01, HBA 1, HBD 1, PSA 26.02, QED 0.72
Compound (SMILES): Clc1ccc2c(c1Cl)CNCCC2
InChIKey: IADAQXMUWITWNG-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibition of PNMT (Phenylethanolamine N-Methyltransferase) in vitro 
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 216.11, ALogP 3.03, HBA 1, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)c2ccc(F)c(C)c2)c2ccccn2)CC1
InChIKey: MWCWNEWLVWIYOH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro inhibition of [3H]- 8-OH-DPAT binding to cloned cell line containing human 5-hydroxytryptamine 1A receptor by Panlabs assay
Measurement: Ki = 0.791 nM (pChEMBL 9.100000381469727)
Descriptors: MW 448.54, ALogP 4.01, HBA 5, HBD 0, PSA 48.91, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)[O-])c5cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c45)ccc3C)c2)c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: VAPNKLKDKUDFHK-UHFFFAOYSA-H
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Activators of Leishmania Mexicana Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 1297.3
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCN1CCOCC1
InChIKey: GKIYTUZZUSXSMR-UIAACRFSSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of [3H]N-methylscopolamine binding to Muscarinic acetylcholine receptor M2 of rat heart membranes
Measurement: Ki = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 330.47, ALogP 2.25, HBA 4, HBD 1, PSA 35.94, QED 0.92
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(CC(=O)O)cc2Cl)ccc1O
InChIKey: OZYQIQVPUZANTM-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Agonist activity at human thyroid hormone receptor alpha expressed in CV1 cells by TRE-luciferase assay
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 355.22, ALogP 5.24, HBA 3, HBD 2, PSA 66.76, QED 0.77
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCN1CCCCC1
InChIKey: PCYNRFPIZWFFRC-TYCQWZJGSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane assessed as inhibition constant measured for 150 mins in presence of haloperidol
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 328.5, ALogP 3.4, HBA 3, HBD 1, PSA 26.71, QED 0.92
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCN1CCCC1
InChIKey: KBVYTXIGZVJMDH-UIAACRFSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane assessed as inhibition constant measured for 150 mins in presence of haloperidol
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 314.47, ALogP 3.01, HBA 3, HBD 1, PSA 26.71, QED 0.93
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc(CC(=O)O)cc2Br)ccc1O
InChIKey: FDLOBNTWQDSHPF-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of thyroid hormone receptor alpha
Measurement: IC50 = 1.549 nM (pChEMBL 8.8100004196167)
Descriptors: MW 444.12, ALogP 5.46, HBA 3, HBD 2, PSA 66.76, QED 0.64
Compound (SMILES): Cc1cc(O)cc(C)c1C(NC(=O)C1Cc2ccccc2CN1)C(=O)O
InChIKey: ONMKFGZUBQSUFN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity at cloned human mu-opioid receptor
Measurement: IC50 = 894 nM (pChEMBL 6.050000190734863)
Descriptors: MW 354.41, ALogP 1.97, HBA 4, HBD 4, PSA 98.66, QED 0.67
Compound (SMILES): CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1
InChIKey: XJGVXQDUIWGIRW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 102.4 nM (pChEMBL 6.989999771118164)
Descriptors: MW 327.81, ALogP 3.77, HBA 4, HBD 0, PSA 28.07, QED 0.74
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCN1CCCCCC1
InChIKey: KHQLKMURGRQDRK-VOQZNFBZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane assessed as inhibition constant measured for 150 mins in presence of haloperidol
Measurement: Ki = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 342.53, ALogP 3.79, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21
InChIKey: IDYZIJYBMGIQMJ-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16499
Assay: Compound was evaluated for inhibition of human PDE6A in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.32, ALogP 0.66, HBA 6, HBD 2, PSA 87.46, QED 0.86
Compound (SMILES): Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1C(=O)O
InChIKey: PHEZJEYUWHETKO-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of His-tagged human DHODH assessed as reduction of DCIP by spectrophotometry
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 375.37, ALogP 5.85, HBA 2, HBD 1, PSA 50.19, QED 0.49
Compound (SMILES): CC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2
InChIKey: NOSIYYJFMPDDSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 326.47, ALogP 4.44, HBA 4, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccc(CCC)cc1-c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1
InChIKey: MLGCITBDCGSKQS-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity to angiotensin II receptor (unknown origin)
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 562.74, ALogP 6.49, HBA 7, HBD 1, PSA 103.18, QED 0.21
Compound (SMILES): COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1
InChIKey: DUGOZIWVEXMGBE-CHWSQXEVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 Binding to the Dopamine Transporter in Rhesus (Macaca mulatta) orCynomolgus Monkey (Macaca fascicularis) Caudate-Putamen
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 233.31, ALogP 2.09, HBA 3, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): N[C@@]1(C(=O)O)CN[C@@H](C(=O)O)C1
InChIKey: XZFMJVJDSYRWDQ-AWFVSMACSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist potency against cloned Metabotropic glutamate receptor 2 (mGluR-2).
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 174.16, ALogP -1.78, HBA 4, HBD 4, PSA 112.65, QED 0.39
Compound (SMILES): CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: IIBYAHWJQTYFKB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in monkey CV1 cells by transactivation assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 361.83, ALogP 3.55, HBA 3, HBD 2, PSA 75.63, QED 0.79
Compound (SMILES): c1ccc2c(c1)Nc1ccccc1S2
InChIKey: WJFKNYWRSNBZNX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-(+)-pentazocine from rat liver homogenate S1R incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 199.28, ALogP 3.89, HBA 2, HBD 1, PSA 12.03, QED 0.59
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1
InChIKey: RINPELQWLUGERM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125]Ang2 from AT1 receptor in rat liver membrane
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 582.79, ALogP 6.8, HBA 8, HBD 1, PSA 103.18, QED 0.2
Compound (SMILES): C[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: KRKRAOXTGDJWNI-DMTCNVIQSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Binding affinity to human EAAT2 expressed in HEK293 cells in FMP (FLPR) assay
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 161.16, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.52
Compound (SMILES): CCCN(CCC)[C@H]1CCc2cccc(O)c2C1
InChIKey: ASXGJMSKWNBENU-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-carboxamidotryptamine from human 5-HT1A receptor expressed in HEK293T cell membranes incubated for 90 mins by scintillation counting method
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 247.38, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): N=C(N)c1ccc(Oc2ccc(-c3cc4ccc(C(=N)N)cc4[nH]3)cc2)cc1
InChIKey: OSSYTOVYXCAWPG-UHFFFAOYSA-N
Target: Protein S100-B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04631
Assay: Displacement of TAMRA-TRTK12 from recombinant rat calcium loaded S100-B by fluorescence polarization competition assay
Measurement: IC50 = 66600 nM (pChEMBL 4.179999828338623)
Descriptors: MW 369.43, ALogP 4.2, HBA 3, HBD 5, PSA 124.76, QED 0.27
Compound (SMILES): CC(CN(C)C)CN1c2ccccc2Sc2ccccc21
InChIKey: ZZHLYYDVIOPZBE-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 = 14967.9 nM (pChEMBL 4.829999923706055)
Descriptors: MW 298.45, ALogP 4.49, HBA 3, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: ZWXUIJOENHRFLU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 448.59, ALogP 4.27, HBA 6, HBD 0, PSA 56.75, QED 0.38
Compound (SMILES): N[C@H](C(=O)O)c1ccc(C(=O)O)c(O)c1
InChIKey: GXZSAQLJWLCLOX-ZETCQYMHSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 211.17, ALogP 0.17, HBA 4, HBD 4, PSA 120.85, QED 0.57
Compound (SMILES): N[C@H](C(=O)O)c1cc(O)cc(O)c1
InChIKey: HOOWCUZPEFNHDT-ZETCQYMHSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 183.16, ALogP 0.18, HBA 4, HBD 4, PSA 103.78, QED 0.52
Compound (SMILES): O=[N+]([O-])c1ccc2nc(N3CCNCC3)ccc2c1
InChIKey: GGDBEAVVGFNWIA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 258.28, ALogP 1.55, HBA 5, HBD 1, PSA 71.3, QED 0.65
Compound (SMILES): C[C@@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: KRKRAOXTGDJWNI-IMJSIDKUSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Ability to inhibit [3H]AMPA binding to Ionotropic glutamate receptor AMPA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 161.16, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.52
Compound (SMILES): NCCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12
InChIKey: IDEHCMNLNCJQST-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 340.88, ALogP 3.29, HBA 3, HBD 2, PSA 72.19, QED 0.72
Compound (SMILES): CCC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2
InChIKey: ZQTVCQIJTREKSP-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 340.49, ALogP 4.83, HBA 4, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): N[C@H](C(=O)O)c1cccc(O)c1
InChIKey: DQLYTFPAEVJTFM-ZETCQYMHSA-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 167.16, ALogP 0.48, HBA 3, HBD 3, PSA 83.55, QED 0.6
Compound (SMILES): N[C@@H](C[C@H](CCCC(c1ccccc1)c1ccccc1)C(=O)O)C(=O)O
InChIKey: DWLOVDOPFJPWNE-HKUYNNGSSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: In vitro antagonist activity at recombinant human Metabotropic glutamate receptor 3 expressed in RGT cells.
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 355.43, ALogP 3.49, HBA 3, HBD 3, PSA 100.62, QED 0.61
Compound (SMILES): N[C@@H](C[C@H](CC(c1ccccc1)c1ccccc1)C(=O)O)C(=O)O
InChIKey: LSXSDBGWRLZZIR-RDJZCZTQSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Tested for agonist activity in non-neuronal cells (RGT) expressing human Metabotropic glutamate receptor 2 by measuring ACPD (3 uM) induced inhibition of forskolin (15 uM)-stimulated cAMP formation
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 327.38, ALogP 2.71, HBA 3, HBD 3, PSA 100.62, QED 0.69
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Sc1ccc(F)cc1F)C(=O)CC2
InChIKey: HDUWKQUHMUSICC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 activity in U937 microsomal assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 369.41, ALogP 3.62, HBA 4, HBD 1, PSA 63.24, QED 0.89
Compound (SMILES): CN(C)CC#CCN1CCCC1=O
InChIKey: VFCXPAQOWQSKLL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Compound was evaluated for its binding affinity towards Muscarinic acetylcholine receptor M1 in rat cortex
Measurement: Ki = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 180.25, ALogP 0.17, HBA 2, HBD 0, PSA 23.55, QED 0.57
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Sc1nccs1)C(=O)CC2
InChIKey: DXXOQPYKXLLPNU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 in human U937 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.45, ALogP 2.79, HBA 6, HBD 1, PSA 76.13, QED 0.93
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(C[N+](C)(C)C4CCOCC4)cc2)CCC3)cc1.[Cl-]
InChIKey: VDALIBWXVQVFGZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibitory effect on the binding of [125I]- MCP-1 to C-C chemokine receptor type 2-expressing CHO cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 495.69, ALogP 6.78, HBA 2, HBD 1, PSA 38.33, QED 0.38
Compound (SMILES): COc1cc(NC(C)CCCN)c2ncccc2c1.O=P(O)(O)O.O=P(O)(O)O
InChIKey: GJOHLWZHWQUKAU-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 12320 nM (pChEMBL 4.909999847412109)
Descriptors: MW 259.35, ALogP 2.78, HBA 4, HBD 2, PSA 60.17, QED 0.84
Compound (SMILES): c1ccc(CN2CCC3(CCc4ccccc4O3)CC2)cc1
InChIKey: CRKWADRIYCMTBU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Compound was tested for its binding affinity towards Muscarinic acetylcholine receptor M3 using [3H]NMS from rat submaxillary gland
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 293.41, ALogP 4.05, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): S=C=Nc1cccc(C2(N3CCCCC3)CCCCC2)c1
InChIKey: FGSGBQAQSPSRJK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 300.47, ALogP 5.07, HBA 3, HBD 0, PSA 15.6, QED 0.57
Compound (SMILES): O=C(O)[C@@H]1C[C@@H](C(=O)O)N1
InChIKey: JMVIGOFRIJJUAW-HRFVKAFMSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 145.11, ALogP -1.11, HBA 3, HBD 3, PSA 86.63, QED 0.46
Compound (SMILES): CN1CCN(c2ccc3ccccc3n2)CC1
InChIKey: HOMWNUXPSJQSSU-UHFFFAOYSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 918 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 227.31, ALogP 1.99, HBA 3, HBD 0, PSA 19.37, QED 0.74
Compound (SMILES): O=C1c2ccccc2CCC12CCN(Cc1ccccc1)CC2
InChIKey: PZWPPSAANHYITK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Compound was tested for its binding affinity towards Muscarinic acetylcholine receptor M3 using [3H]NMS from rat submaxillary gland
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 305.42, ALogP 4.1, HBA 2, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): N#Cc1ccc(-c2ccc(OCCC(=O)NO)cc2)cc1
InChIKey: XZWFHJUEAVOHHG-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix Metalloprotease-3 (MMP-3)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 282.3, ALogP 2.5, HBA 4, HBD 2, PSA 82.35, QED 0.65
Compound (SMILES): O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1
InChIKey: MXXWOMGUGJBKIW-YPCIICBESA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Mus musculus
UniProt: Q64133
Assay: Inhibition of mouse brain MAOA
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 285.34, ALogP 3, HBA 3, HBD 0, PSA 38.77, QED 0.63
Compound (SMILES): O=C(O)c1cc(O)c(O)c(O)c1
InChIKey: LNTHITQWFMADLM-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 170.12, ALogP 0.5, HBA 4, HBD 4, PSA 97.99, QED 0.46
Compound (SMILES): O=C(O)[C@@H]1C[C@H](C(=O)O)N1
InChIKey: JMVIGOFRIJJUAW-WSOKHJQSSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 145.11, ALogP -1.11, HBA 3, HBD 3, PSA 86.63, QED 0.46
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: YOKBGCTZYPOSQM-HPSWDUTRSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5aR expressed in human PMN cells assessed as inhibition of glucosaminidase release
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 896.11, ALogP 1.32, HBA 8, HBD 9, PSA 275.1, QED 0.07
Compound (SMILES): Nc1c2ccccc2nc2ccccc12
InChIKey: XJGFWWJLMVZSIG-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 = 185.4 nM (pChEMBL 6.730000019073486)
Descriptors: MW 194.24, ALogP 2.97, HBA 2, HBD 1, PSA 38.91, QED 0.56
Compound (SMILES): CCOc1ccc(Cc2nc3cc(N=C=S)ccc3n2CCN(CC)CC)cc1
InChIKey: QIIKEXXYYPDZHL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 408.57, ALogP 5.1, HBA 6, HBD 0, PSA 42.65, QED 0.35
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
InChIKey: HPZJMUBDEAMBFI-WTNAPCKOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was evaluated for the binding affinity of Opioid receptor mu 1 by displacing the radioligand [3H]DAMGO from rat brain membrane
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 513.6, ALogP -0.94, HBA 7, HBD 6, PSA 174.09, QED 0.2
Compound (SMILES): NCCCC(N)(C(=O)O)C(F)F
InChIKey: VLCYCQAOQCDTCN-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 182.17, ALogP -0.23, HBA 3, HBD 3, PSA 89.34, QED 0.55
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: YSPOTMDNGADFCJ-WUVHBKSUSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Ability to displace [3H]rauwolscine from cloned human Alpha-2C adrenergic receptor
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 609.72, ALogP 6.86, HBA 8, HBD 1, PSA 114.5, QED 0.09
Compound (SMILES): Clc1ccc2c(c1Cl)CNCCC2
InChIKey: IADAQXMUWITWNG-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibitory constant against human phenylethanolamine N-methyl-transferase over-expressed in Escherichia coli
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 216.11, ALogP 3.03, HBA 1, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)c2ccc(F)c(C)c2)c2ccccn2)CC1
InChIKey: MWCWNEWLVWIYOH-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to alpha 1A adrenergic receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 448.54, ALogP 4.01, HBA 5, HBD 0, PSA 48.91, QED 0.55
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCN1CCOCC1
InChIKey: GKIYTUZZUSXSMR-UIAACRFSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiroperidol binding to Dopamine receptor D2 of rat striatal membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 330.47, ALogP 2.25, HBA 4, HBD 1, PSA 35.94, QED 0.92
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(CC(=O)O)cc2Cl)ccc1O
InChIKey: OZYQIQVPUZANTM-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at human thyroid hormone receptor beta expressed in CV1 cells by TRE-luciferase assay
Measurement: EC50 = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 355.22, ALogP 5.24, HBA 3, HBD 2, PSA 66.76, QED 0.77
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCN1CCCCC1
InChIKey: PCYNRFPIZWFFRC-TYCQWZJGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [ 3H]-naloxone from rat brain membrane mu opioid receptor assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 328.5, ALogP 3.4, HBA 3, HBD 1, PSA 26.71, QED 0.92
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCN1CCCC1
InChIKey: KBVYTXIGZVJMDH-UIAACRFSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [ 3H]-naloxone from rat brain membrane mu opioid receptor assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 314.47, ALogP 3.01, HBA 3, HBD 1, PSA 26.71, QED 0.93
Compound (SMILES): Cc1cc(O)cc(C)c1C(NC(=O)C1Cc2ccccc2CN1)C(=O)O
InChIKey: ONMKFGZUBQSUFN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at cloned human opioid receptor kappa 1
Measurement: IC50 = 37500 nM (pChEMBL 4.429999828338623)
Descriptors: MW 354.41, ALogP 1.97, HBA 4, HBD 4, PSA 98.66, QED 0.67
Compound (SMILES): CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1
InChIKey: XJGVXQDUIWGIRW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 327.81, ALogP 3.77, HBA 4, HBD 0, PSA 28.07, QED 0.74
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCN1CCCCCC1
InChIKey: KHQLKMURGRQDRK-VOQZNFBZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [ 3H]-naloxone from rat brain membrane mu opioid receptor assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 9128 nM (pChEMBL 5.039999961853027)
Descriptors: MW 342.53, ALogP 3.79, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21
InChIKey: IDYZIJYBMGIQMJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Compound was evaluated for inhibition of human CNR1 in an in vitro assay with cellular components measured by membrane filtration, radioligand displacement assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.32, ALogP 0.66, HBA 6, HBD 2, PSA 87.46, QED 0.86
Compound (SMILES): Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1C(=O)O
InChIKey: PHEZJEYUWHETKO-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibition of rat recombinant His-tagged truncated DHODH expressed in Escherichia coli using dihydroorotate as substrate by chromogen reduction assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 375.37, ALogP 5.85, HBA 2, HBD 1, PSA 50.19, QED 0.49
Compound (SMILES): CC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2
InChIKey: NOSIYYJFMPDDSA-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 326.47, ALogP 4.44, HBA 4, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1
InChIKey: DUGOZIWVEXMGBE-CHWSQXEVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35,428 from human DAT expressed in mouse N2A cells after 15 mins by liquid scintillation counting
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 233.31, ALogP 2.09, HBA 3, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): N[C@@]1(C(=O)O)CN[C@@H](C(=O)O)C1
InChIKey: XZFMJVJDSYRWDQ-AWFVSMACSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Agonist potency against cloned Metabotropic glutamate receptor 3 (mGluR-3).
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 174.16, ALogP -1.78, HBA 4, HBD 4, PSA 112.65, QED 0.39
Compound (SMILES): CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: IIBYAHWJQTYFKB-UHFFFAOYSA-N
Target: Fatty acid-binding protein, intestinal (SINGLE PROTEIN), Homo sapiens
UniProt: P12104
Assay: Displacement of 1-anilinonaphthalene-8-sulphonic acid from I-FABP
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 361.83, ALogP 3.55, HBA 3, HBD 2, PSA 75.63, QED 0.79
Compound (SMILES): c1ccc2c(c1)Nc1ccccc1S2
InChIKey: WJFKNYWRSNBZNX-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-(+)-DTG from rat liver homogenate S2R incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 1465 nM (pChEMBL 5.829999923706055)
Descriptors: MW 199.28, ALogP 3.89, HBA 2, HBD 1, PSA 12.03, QED 0.59
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1
InChIKey: RINPELQWLUGERM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P30555
Assay: Displacement of [125]Ang2 from AT2 receptor in pig uterus membrane
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 582.79, ALogP 6.8, HBA 8, HBD 1, PSA 103.18, QED 0.2
Compound (SMILES): C[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: KRKRAOXTGDJWNI-DMTCNVIQSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Binding affinity to human EAAT2 expressed in HEK293 cells in FMP (FLPR) assay
Measurement: Ki = 11748.98 nM (pChEMBL 4.929999828338623)
Descriptors: MW 161.16, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.52
Compound (SMILES): CCCN(CCC)[C@H]1CCc2cccc(O)c2C1
InChIKey: ASXGJMSKWNBENU-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound was evaluated for inhibiting the binding of [3H]- 8-OH-DPAT to 5-HT1A-receptor from cerebral cortex membranes of rat
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 247.38, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CC(CN(C)C)CN1c2ccccc2Sc2ccccc21
InChIKey: ZZHLYYDVIOPZBE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 298.45, ALogP 4.49, HBA 3, HBD 0, PSA 6.48, QED 0.82