lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[N+](C)(C)CCO.[Br-]
InChIKey: JJCWKVUUIFLXNZ-UHFFFAOYSA-M
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 184.08
Compound (SMILES): NCCS(=O)O
InChIKey: VVIUBCNYACGLLV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 109.15, ALogP -0.83, HBA 2, HBD 2, PSA 63.32, QED 0.45
Compound (SMILES): CNCCc1ccc(O)c(O)c1.Cl
InChIKey: JCDRZCWRRLKLTB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 167.21, ALogP 0.86, HBA 3, HBD 3, PSA 52.49, QED 0.59
Compound (SMILES): NC(=O)c1cccc(OC2CCN(CC3CC3)CC2)c1
InChIKey: BHBYCNZQHBBGHS-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 274.36, ALogP 2.04, HBA 3, HBD 1, PSA 55.56, QED 0.89
Compound (SMILES): COCCCOc1ccccc1-c1ccc(C(CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c(C)c1
InChIKey: YRILRJCADJPSPO-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in plasma
Measurement: IC50 = 1158 nM (pChEMBL 5.940000057220459)
Descriptors: MW 608.61, ALogP 8.44, HBA 5, HBD 1, PSA 62.94, QED 0.14
Compound (SMILES): COC(=O)CCc1ccccc1-c1ccc(C(CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c(C)c1
InChIKey: QQFXOQFROKBYDL-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in plasma
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 606.59, ALogP 8.13, HBA 5, HBD 1, PSA 70.78, QED 0.12
Compound (SMILES): Cc1cc(Cl)c(OCCOc2ccc(CC(CN)c3ccc(-c4ccccc4CCC(=O)N(C)C)cc3C)cc2)c(Cl)c1
InChIKey: RQMAZORAJNUJBP-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in plasma
Measurement: IC50 = 1111 nM (pChEMBL 5.949999809265137)
Descriptors: MW 619.63, ALogP 8.04, HBA 4, HBD 1, PSA 64.79, QED 0.15
Compound (SMILES): Cc1cc(Cl)c(OCCOc2ccc(CC(CN)c3ccc(-c4ccccc4CCOC(N)=O)cc3C)cc2)c(Cl)c1
InChIKey: GFHPIXQQVBFKDB-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in plasma
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 607.58, ALogP 7.66, HBA 5, HBD 2, PSA 96.8, QED 0.15
Compound (SMILES): CC(=O)NCCc1ccccc1-c1ccc(C(CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c(C)c1
InChIKey: QDWSBBOTCRPBCJ-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in plasma
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 605.61, ALogP 7.7, HBA 4, HBD 2, PSA 73.58, QED 0.15
Compound (SMILES): CC(=O)NCCCc1ccccc1-c1ccc(C(CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c(C)c1
InChIKey: RBSDEEXLFIWXQU-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in plasma
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 619.63, ALogP 8.09, HBA 4, HBD 2, PSA 73.58, QED 0.14
Compound (SMILES): CO[C@@H]1c2ccccc2[C@H]2C[C@]21c1c[nH]cn1
InChIKey: HSSBMQXDKGERBI-MRVWCRGKSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]-RX821002 from human adrenergic alpha2B receptor expressed in rat C6 cells after 120 mins by liquid scintillation counting
Measurement: Ki = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 226.28, ALogP 2.54, HBA 2, HBD 1, PSA 37.91, QED 0.85
Compound (SMILES): CO[C@H]1c2ccccc2[C@H]2C[C@]21c1c[nH]cn1
InChIKey: HSSBMQXDKGERBI-KWCYVHTRSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]-RX821002 from human adrenergic Alpha-2C receptor expressed in rat C6 cells after 120 mins by liquid scintillation counting
Measurement: Ki = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 226.28, ALogP 2.54, HBA 2, HBD 1, PSA 37.91, QED 0.85
Compound (SMILES): Cl.c1ncc(N2CCCC2)cc1OC[C@@H]1CCCN1
InChIKey: IANMNIVNKLKDLV-YDALLXLXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Inactivation of nAChR alpha4beta2 in human SH-EP1 cells
Measurement: IC50 = 6460 nM (pChEMBL 5.190000057220459)
Descriptors: MW 247.34, ALogP 1.81, HBA 4, HBD 1, PSA 37.39, QED 0.88
Compound (SMILES): CCCCNc1cncc(OC[C@@H]2CCCN2)c1.Cl
InChIKey: DEEWLVJOAUFORT-YDALLXLXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human nAChR alpha4beta2 in human SH-EP1 cells assessed as induction in rubidium efflux
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 249.36, ALogP 2.42, HBA 4, HBD 2, PSA 46.18, QED 0.73
Compound (SMILES): CCN(CC)c1cncc(OC[C@@H]2CCCN2)c1.Cl
InChIKey: VEWGQBAJSVYKCZ-YDALLXLXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat nAChR alpha4beta4
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 249.36, ALogP 2.06, HBA 4, HBD 1, PSA 37.39, QED 0.84
Compound (SMILES): C[C@](N)(CCP(=O)(O)O)C(=O)O.Cl
InChIKey: DNFXUQUECNSSJF-JEDNCBNOSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 197.13, ALogP -0.64, HBA 3, HBD 4, PSA 120.85, QED 0.44
Compound (SMILES): Cl.NCCCCC(=O)O
InChIKey: BLOIUFYKQCCAGP-UHFFFAOYSA-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 117.15, ALogP 0.2, HBA 2, HBD 2, PSA 63.32, QED 0.52
Compound (SMILES): CC(=O)NBr
InChIKey: VBTQNRFWXBXZQR-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 137.96, ALogP 0.43, HBA 1, HBD 1, PSA 29.1, QED 0.48
Compound (SMILES): N[C@@H](Cc1cc(O)c(O)cc1O)C(=O)O
InChIKey: YLKRUSPZOTYMAT-YFKPBYRVSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 213.19, ALogP -0.24, HBA 5, HBD 5, PSA 124.01, QED 0.35
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1O)c1ccccc1O
InChIKey: ZLEFYDUXMWKPSH-SOFGYWHQSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation at human alpha7 nACHR expressed in Xenopus oocyte assessed as potentiation of 200 uM ACh-induced current at holding potential of -80 mV by electrophysiology
Measurement: EC50 = 34500 nM (pChEMBL 4.460000038146973)
Descriptors: MW 256.26, ALogP 2.7, HBA 4, HBD 3, PSA 77.76, QED 0.58
Compound (SMILES): CCO[C@H]1c2ccccc2[C@H]2C[C@]21c1c[nH]cn1
InChIKey: ASHFKBMVCDTQQO-VHDGCEQUSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]-RX821002 from human adrenergic alpha2B receptor expressed in rat C6 cells after 120 mins by liquid scintillation counting
Measurement: Ki = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 240.31, ALogP 2.93, HBA 2, HBD 1, PSA 37.91, QED 0.9
Compound (SMILES): CCCO[C@H]1c2ccccc2[C@H]2C[C@]21c1c[nH]cn1
InChIKey: IXRPDYSTGHYEBR-VNQPRFMTSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]-RX821002 from human adrenergic alpha2B receptor expressed in rat C6 cells after 120 mins by liquid scintillation counting
Measurement: Ki = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 254.33, ALogP 3.32, HBA 2, HBD 1, PSA 37.91, QED 0.91
Compound (SMILES): O=C(O)CNC(=O)c1ncccc1O
InChIKey: IZQMRNMMPSNPJM-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of PHD1 by HTRF assay
Measurement: IC50 = 91090 nM (pChEMBL 4.039999961853027)
Descriptors: MW 196.16, ALogP -0.4, HBA 4, HBD 3, PSA 99.52, QED 0.61
Compound (SMILES): NCC(O)(CS(=O)(=O)O)c1ccc(Cl)cc1
InChIKey: WBSMZVIMANOCNX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 265.72, ALogP 0.37, HBA 4, HBD 3, PSA 100.62, QED 0.68
Compound (SMILES): CCCN1CCC[C@@H]2Cc3n[nH]cc3C[C@H]21.Cl
InChIKey: HJHVRVJTYPKTHX-HTMVYDOJSA-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 219.33, ALogP 2, HBA 2, HBD 1, PSA 31.92, QED 0.82
Compound (SMILES): CCCCS(=N)(=O)CCC(N)C(=O)O
InChIKey: KJQFBVYMGADDTQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 222.31, ALogP 0.64, HBA 4, HBD 3, PSA 104.24, QED 0.59
Compound (SMILES): C[N+](C)(C)CC=O.[Cl-]
InChIKey: FSKVGWXINKZUKS-UHFFFAOYSA-M
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 = 100 nM (pChEMBL 7)
Descriptors: MW 102.16, ALogP -0.11, HBA 1, HBD 0, PSA 17.07, QED 0.35
Compound (SMILES): Clc1ccc(N2C[C@H]3CC[C@@H](C2)N3)nn1
InChIKey: USXYDBGSWSSTGE-OCAPTIKFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 224.69, ALogP 1.07, HBA 4, HBD 1, PSA 41.05, QED 0.78
Compound (SMILES): Cl.N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIKey: QZNNVYOVQUKYSC-JEDNCBNOSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 155.16, ALogP -0.64, HBA 3, HBD 3, PSA 92, QED 0.54
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)C3CN(C4=CC(=O)CC4)CC3[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: QGMYHJMVUGGQNO-BMIMXMDRSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in presence of 50% human serum
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 596.54, ALogP 6.11, HBA 4, HBD 0, PSA 49.85, QED 0.39
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)[C@@H]3C[C@H](NCc4ccccc4)C[C@@H]3[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: QTKOZNOELLHMIX-PQRANODCSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 620.61, ALogP 7.5, HBA 3, HBD 1, PSA 41.57, QED 0.28
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)[C@@H]3C[C@@H](NCc4ccccc4)C[C@@H]3[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: QTKOZNOELLHMIX-QCCCCPFFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 620.61, ALogP 7.5, HBA 3, HBD 1, PSA 41.57, QED 0.28
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)[C@H]3C[C@H](NCc4ccccc4)C[C@H]3[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: QTKOZNOELLHMIX-JJEANDOOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in presence of 50% human serum
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 620.61, ALogP 7.5, HBA 3, HBD 1, PSA 41.57, QED 0.28
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)[C@H]3C[C@@H](NCc4ccccc4)C[C@H]3[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: QTKOZNOELLHMIX-ARJQTIKYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in presence of 50% human serum
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 620.61, ALogP 7.5, HBA 3, HBD 1, PSA 41.57, QED 0.28
Compound (SMILES): CC[C@@]1(O)C[C@H]2[C@H]3[C@H](c4ccc(F)cc4)[C@@H](O[C@H](C)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CN3C(=O)[C@H]2C1
InChIKey: MBVUREUDPHNAAP-PJFNBIFCSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 559.52, ALogP 6.49, HBA 3, HBD 1, PSA 49.77, QED 0.43
Compound (SMILES): CC[C@]1(O)C[C@H]2[C@H]3[C@H](c4ccc(F)cc4)[C@@H](O[C@H](C)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CN3C(=O)[C@H]2C1
InChIKey: MBVUREUDPHNAAP-WVUHNOGNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in presence of 50% human serum
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 559.52, ALogP 6.49, HBA 3, HBD 1, PSA 49.77, QED 0.43
Compound (SMILES): CC(C)O[C@H]1c2ccccc2[C@H]2C[C@]21c1c[nH]cn1
InChIKey: PNISAWOKGCKONH-VNQPRFMTSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]-RX821002 from human adrenergic alpha2B receptor expressed in rat C6 cells after 120 mins by liquid scintillation counting
Measurement: Ki = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 254.33, ALogP 3.31, HBA 2, HBD 1, PSA 37.91, QED 0.91
Compound (SMILES): Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c(F)c3)c21
InChIKey: TWOLOZGQZKJZKJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human N-terminal His-tagged phosphorylated VEGFR2 in presence of ATP measured without preincubation by AlphaScreen analysis
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 445.38, ALogP 5.56, HBA 5, HBD 2, PSA 81.07, QED 0.4
Compound (SMILES): CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](NC(=O)c3ccc4ccccc4c3)[C@H]2O)[C@H](O)[C@H]1NC(C)=O
InChIKey: CYABHHRWQWJXOR-ZOGZNNMUSA-N
Target: Galectin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00214
Assay: Binding affinity to human galectin 8 N-terminal domain at 20 degC by competitive fluorescence polarization assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 550.56, ALogP -2.01, HBA 11, HBD 7, PSA 196.27, QED 0.19
Compound (SMILES): Cc1s/c(=N\C(=O)C2C(C)(C)C2(C)C)n(CCO[11CH3])c1C
InChIKey: JKGIMVBQKSRTGX-DOBXWLEVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human cannabinoid CB1 receptor
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 310.46, ALogP 2.92, HBA 4, HBD 0, PSA 43.59, QED 0.86
Compound (SMILES): N#Cc1ccc(-c2csc(NN=C3CCCCCC3)n2)cc1
InChIKey: NTOUFSOFCXQMKV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 310.43, ALogP 4.8, HBA 5, HBD 1, PSA 61.07, QED 0.65
Compound (SMILES): O=CN1CC[C@]23CC(=O)CC[C@H]2[C@H]1Cc1c(O)ccc(O)c13
InChIKey: OKGUGNHKQJGQIN-AHIWAGSCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain membrane
Measurement: Ki = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 301.34, ALogP 1.49, HBA 4, HBD 2, PSA 77.84, QED 0.61
Compound (SMILES): CO/N=C1/C[C@@H](C(=O)NC[C@@H](O)c2ccccc2)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1
InChIKey: IBXGJPAYWMFXSF-UEEONYLUSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human vasopressin V1a receptor expressed in CHO cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 471.56, ALogP 3.73, HBA 5, HBD 2, PSA 91.23, QED 0.51
Compound (SMILES): CO/N=C1/C[C@@H](CO)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1
InChIKey: OLUJSZLBWZWGJT-HGBKYHTQSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human vasopressin V1a receptor expressed in CHO cells
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 338.41, ALogP 2.87, HBA 4, HBD 1, PSA 62.13, QED 0.87
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F
InChIKey: QPLQDYDXYCUKKE-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in HFF assessed as inhibition of IL-1-induced IL-6 production after 18 to 24 hrs by ELISA
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 394.41, ALogP 5.21, HBA 2, HBD 2, PSA 48.91, QED 0.58
Compound (SMILES): COc1ccc(-c2ccccc2)cc1C(C)(C)CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F
InChIKey: BFWRCRIDNKRGTD-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor in HFF assessed as induction of aromatase activity after 18 to 24 hrs by ELISA
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 468.52, ALogP 6.44, HBA 3, HBD 2, PSA 58.14, QED 0.33
Compound (SMILES): COc1ccc(CCN(C)C/C=C\CN2C=Cc3cc(OC)c(OC)cc3CC2=O)cc1OC
InChIKey: MNTPOTAUHGJRTD-SREVYHEPSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q4
Assay: Blockade of human HCN4 expressed in HEK293 cells at -120 f-current amplitude by patch-clamp electrophysiological assay
Measurement: EC50 = 7140 nM (pChEMBL 5.150000095367432)
Descriptors: MW 466.58, ALogP 3.81, HBA 6, HBD 0, PSA 60.47, QED 0.47
Compound (SMILES): CCCc1cc(-c2cncc(OC[C@@H](N)Cc3c[nH]c4ccccc34)c2)cc2c(C)n[nH]c12
InChIKey: FYXLHXKTNFICLL-QFIPXVFZSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of myristoylated wild type AKT2 expressed in HEK293T cells by in vitro immunoprecipitation kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.56, ALogP 5.32, HBA 4, HBD 3, PSA 92.61, QED 0.31
Compound (SMILES): CC(C)(C)n1nc(Cc2cccc(I)c2)c2c(N)ncnc21
InChIKey: CVRIGUMSLGSWEZ-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of myristoylated wild type AKT2 expressed in HEK293T cells by in vitro immunoprecipitation kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.26, ALogP 3.36, HBA 5, HBD 1, PSA 69.62, QED 0.66
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C2\C(=O)Nc3ccccc32)c2ccc(C)cc2)cc1
InChIKey: IMTZHKQCVJWSGI-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Displacement of [125I]OVTA antagonist from rat oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 492.56, ALogP 3.06, HBA 6, HBD 2, PSA 117.17, QED 0.47
Compound (SMILES): COC[C@H]1O[C@H](OCc2ccc3ccccc3c2)[C@H](NC(=O)CCCN)[C@H](OCc2ccc(Cl)cc2)[C@@H]1O
InChIKey: DNXIUBYQOBCOCP-KMGUSPSJSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]iodotyrosyl from human SST3 receptor expressed in CHO cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 543.06, ALogP 3.55, HBA 7, HBD 3, PSA 112.27, QED 0.32
Compound (SMILES): COc1ccc(-c2ccncc2)cc1C(C)(C)CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F
InChIKey: VPIGGHQZYNIAQH-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to mineralocorticoid receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled Dexamethasone by fluorescence polarization microplate assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 469.51, ALogP 5.84, HBA 4, HBD 2, PSA 71.03, QED 0.36
Compound (SMILES): COc1ccc(-c2cncnc2)cc1C(C)(C)CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F
InChIKey: XBQOGUUBKKKKHI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled RU-486 by fluorescence polarization microplate assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 470.5, ALogP 5.23, HBA 5, HBD 2, PSA 83.92, QED 0.39
Compound (SMILES): COc1ccc([C@H](C)CN(C)C/C=C\CN2C=Cc3cc(OC)c(OC)cc3CC2=O)cc1OC
InChIKey: KAZRQWNQMDRZLD-WHXUGTBJSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q4
Assay: Blockade of human HCN4 expressed in HEK293 cells at -120 f-current amplitude by patch-clamp electrophysiological assay
Measurement: EC50 = 31590 nM (pChEMBL 4.5)
Descriptors: MW 480.61, ALogP 4.37, HBA 6, HBD 0, PSA 60.47, QED 0.45
Compound (SMILES): Cc1oc(C(=O)O)cc1COc1ccc2c3c(c(=O)oc2c1C)CCC3
InChIKey: JDVGXAWXFUODNG-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 354.36, ALogP 3.77, HBA 5, HBD 1, PSA 89.88, QED 0.72
Compound (SMILES): COC[C@H]1O[C@@H](OCc2ccc3ccccc3c2)[C@H](NC(=O)CCCN)[C@@H](OCc2ccc(Cl)cc2)[C@@H]1O
InChIKey: DNXIUBYQOBCOCP-SRUILXRCSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]iodotyrosyl from human SST3 receptor expressed in CHO cells
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 543.06, ALogP 3.55, HBA 7, HBD 3, PSA 112.27, QED 0.32
Compound (SMILES): COc1ccc(-c2cncnc2)cc1C(C)(C)C[C@@](O)(Cc1cc2ccncc2[nH]1)C(F)(F)F
InChIKey: XBQOGUUBKKKKHI-DEOSSOPVSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled RU-486 by fluorescence polarization microplate assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 470.5, ALogP 5.23, HBA 5, HBD 2, PSA 83.92, QED 0.39
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1cc(-c2ccccc2)ccc1O
InChIKey: ZCEACWHBZXPKIT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor in HFF assessed as induction of aromatase activity after 18 to 24 hrs by ELISA
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 454.49, ALogP 6.14, HBA 3, HBD 3, PSA 69.14, QED 0.33
Compound (SMILES): O=C(CCCCCCCCc1ccccc1)c1c(O)cccc1O
InChIKey: IAXIHKJASWPASP-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86VZ5
Assay: Inhibition of SMS1 (unknown origin) stably expressed in mouse ZS cells using C6-NBD-ceramide as substrate preincubated for 30 mins followed by substrate addition and measured after 3 hrs by HPLC analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 326.44, ALogP 5.25, HBA 3, HBD 2, PSA 57.53, QED 0.46
Compound (SMILES): O=C1C2=C(CC=CC2)C(=O)c2c(Nc3ccc(S(=O)(=O)O)cc3)ccc(Nc3ccccc3)c21
InChIKey: SDESBZMPZFKGQZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P18433
Assay: Inhibition of human cytoplasmic protein tyrosine phosphatase A assessed as change in enzyme activity at pH 7
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 472.52, ALogP 5.45, HBA 6, HBD 3, PSA 112.57, QED 0.33
Compound (SMILES): O=CN1CC[C@]23CC(=O)CC[C@H]2[C@H]1CC1C(=O)C=CC(=O)C13
InChIKey: HIGHIWUTLZSDIB-KPZMWQTLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain membrane
Measurement: Ki = 43.2 nM (pChEMBL 7.369999885559082)
Descriptors: MW 301.34, ALogP 0.92, HBA 4, HBD 0, PSA 71.52, QED 0.68
Compound (SMILES): COc1ccc(-n2c(C)nnc2-c2ccc(-c3ccccc3OC)cc2)cn1
InChIKey: QIEUMSLIZIBCSF-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]vasopressin from human vasopressin V1b receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 372.43, ALogP 4.32, HBA 6, HBD 0, PSA 62.06, QED 0.52
Compound (SMILES): COC[C@H]1O[C@H](OCCc2ccccc2)[C@H](NC(=O)CCCN)[C@H](OCc2ccc3ccccc3c2)[C@@H]1O
InChIKey: GAGMNMVDVIUYOH-HRZHTRQKSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]iodotyrosyl from human SST3 receptor expressed in CHO cells
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 522.64, ALogP 2.94, HBA 7, HBD 3, PSA 112.27, QED 0.32
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1cc(-c2cccnc2)ccc1O
InChIKey: LIYOMQNHCSVUSQ-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to mineralocorticoid receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled Dexamethasone by fluorescence polarization microplate assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 455.48, ALogP 5.53, HBA 4, HBD 3, PSA 82.03, QED 0.36
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1cc(-c2cncnc2)ccc1O
InChIKey: PKIUGBYVCDETHU-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to mineralocorticoid receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled Dexamethasone by fluorescence polarization microplate assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 456.47, ALogP 4.93, HBA 5, HBD 3, PSA 94.92, QED 0.38
Compound (SMILES): COC[C@H]1O[C@@H](OCCc2ccccc2)[C@H](NC(=O)CCCN)[C@@H](OCc2ccc3ccccc3c2)[C@@H]1O
InChIKey: GAGMNMVDVIUYOH-VDFIJDOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]iodotyrosyl from human SST3 receptor expressed in CHO cells
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 522.64, ALogP 2.94, HBA 7, HBD 3, PSA 112.27, QED 0.32
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1cccc2c1OCC2
InChIKey: YROYMPDJQKBNTG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor in HFF assessed as induction of aromatase activity after 18 to 24 hrs by ELISA
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 404.43, ALogP 4.7, HBA 3, HBD 2, PSA 58.14, QED 0.65
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1cc(F)cc2c1OCC2
InChIKey: NAKVZBYNDIOTLA-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to mineralocorticoid receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled Dexamethasone by fluorescence polarization microplate assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 422.42, ALogP 4.84, HBA 3, HBD 2, PSA 58.14, QED 0.58
Compound (SMILES): COC(=O)[C@H](c1ccc([N+](=O)[O-])cc1)[C@H]1CCCCN1
InChIKey: BLBRFFAJTBEQKE-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 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 278.31, ALogP 1.99, HBA 5, HBD 1, PSA 81.47, QED 0.52
Compound (SMILES): O=C1/C(=C/c2ccccc2Br)CNC/C1=C\c1ccccc1Br
InChIKey: SRIXJFUIIDOCNK-KAVGSWPWSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant DYRK2 using KKISGRLSPIMTEQ as substrate incubated for 60 mins in the presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 433.14, ALogP 4.85, HBA 2, HBD 1, PSA 29.1, QED 0.69
Compound (SMILES): COC[C@H]1O[C@@H](OCc2ccc3ccccc3c2)[C@H](NC(=O)CCN)[C@@H](OCc2ccc3ccccc3c2)[C@@H]1O
InChIKey: ZDULASPLGWWYKL-CYWWGENVSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]iodotyrosyl from human SST3 receptor expressed in CHO cells
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 544.65, ALogP 3.66, HBA 7, HBD 3, PSA 112.27, QED 0.26
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1cc(Cl)cc2c1OCC2
InChIKey: NYAOFNPTQGNQKM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor in HFF assessed as induction of aromatase activity after 18 to 24 hrs by ELISA
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 438.88, ALogP 5.36, HBA 3, HBD 2, PSA 58.14, QED 0.56
Compound (SMILES): O=CN1CC[C@]23c4c5cccc4O[C@H]2C(=O)CC[C@H]3[C@H]1C5
InChIKey: QAFDQEHMDFNLLT-LZDSYCOUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 283.33, ALogP 1.45, HBA 3, HBD 0, PSA 46.61, QED 0.73
Compound (SMILES): Cc1cc2cc(NC(=O)/C=C/c3cccc(Cl)c3)ccc2[nH]1
InChIKey: WAAKRUBTMODUFK-VMPITWQZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI insect cells after 20 mins by spectrofluorimetric analysis
Measurement: Ki = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 310.78, ALogP 4.78, HBA 1, HBD 2, PSA 44.89, QED 0.67
Compound (SMILES): Cc1cc2cc(NC(=O)c3ccc(Cl)c(Cl)c3)ccc2[nH]1
InChIKey: ICMYUZJRKLEKDA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI insect cells after 20 mins by spectrofluorimetric analysis
Measurement: Ki = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 319.19, ALogP 5.04, HBA 1, HBD 2, PSA 44.89, QED 0.68
Compound (SMILES): COc1cccc(OC)c1SCCNCCOc1ccccc1OCc1ccccc1
InChIKey: IHLSYSUPBGFXLU-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human adrenergic Alpha-1D expressed in CHO cells
Measurement: Ki = 0.1778 nM (pChEMBL 9.75)
Descriptors: MW 439.58, ALogP 5.04, HBA 6, HBD 1, PSA 48.95, QED 0.3
Compound (SMILES): Cc1cc2cc(NC(=O)c3ccc[n+](C)c3)ccc2[nH]1.[Cl-]
InChIKey: SLBFLKQILMXOHY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI insect cells after 20 mins by spectrofluorimetric analysis
Measurement: Ki = 5470 nM (pChEMBL 5.260000228881836)
Descriptors: MW 266.32, ALogP 2.55, HBA 1, HBD 2, PSA 48.77, QED 0.69
Compound (SMILES): O=C(/C=C/c1ccccc1)Oc1ccc2c(c1)CC(=O)O2
InChIKey: LNAJHFBURMAQSH-RMKNXTFCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI insect cells after 20 mins by spectrofluorimetric analysis
Measurement: Ki = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 280.28, ALogP 2.77, HBA 4, HBD 0, PSA 52.6, QED 0.49
Compound (SMILES): O=C(/C=C/c1cccc(Cl)c1)Oc1ccc2c(c1)CC(=O)O2
InChIKey: UBATUJVMRBXIHP-QPJJXVBHSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI insect cells after 20 mins by spectrofluorimetric analysis
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 314.72, ALogP 3.42, HBA 4, HBD 0, PSA 52.6, QED 0.49
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccccc2[nH]1)C(F)(F)F
InChIKey: HINCRROTVFUICG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled RU-486 by fluorescence polarization microplate assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 409.42, ALogP 5.52, HBA 2, HBD 2, PSA 45.25, QED 0.53
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cccnc2[nH]1)C(F)(F)F
InChIKey: WFIFLFARTXGDFP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled RU-486 by fluorescence polarization microplate assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 410.41, ALogP 4.91, HBA 3, HBD 2, PSA 58.14, QED 0.57
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc(F)cc1
InChIKey: AUTVGUGBVJTDOF-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of GFP-tagged PLD2 in human HEK293 cells assessed as deuterated 1-butanol incorporation pretreated for 5 mins prior to substrate addition measured after 30 mins by mass spectrometry
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 414.46, ALogP 2.12, HBA 4, HBD 2, PSA 64.68, QED 0.79
Compound (SMILES): COc1cccc(OC)c1CCCNCCOc1ccccc1OCc1ccccc1
InChIKey: YFWWJPOZWVDALE-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human adrenergic Alpha-1D expressed in CHO cells
Measurement: Ki = 1.202 nM (pChEMBL 8.920000076293945)
Descriptors: MW 421.54, ALogP 4.88, HBA 5, HBD 1, PSA 48.95, QED 0.4
Compound (SMILES): COc1cccc(OC)c1[S+]([O-])CCNCCOc1ccccc1OCc1ccccc1
InChIKey: WGUPOYKGWRBZNW-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human adrenergic Alpha-1D expressed in CHO cells
Measurement: Ki = 2.754 nM (pChEMBL 8.5600004196167)
Descriptors: MW 455.58, ALogP 4.06, HBA 6, HBD 1, PSA 72.01, QED 0.31
Compound (SMILES): C=CCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13
InChIKey: OZYUPQUCAUTOBP-QXAKKESOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 283.41, ALogP 3.64, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): C[C@H]1CN(CCC(=O)Nc2ccccc2)[C@@H]2Cc3ccc(O)cc3[C@]1(C)C2
InChIKey: ZQHXSPSYXBMABX-XKDCRVNJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from Sprague-Dawley rat kappa opioid receptor in guinea pig cerebella by liquid scintillation counting
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 364.49, ALogP 3.95, HBA 3, HBD 2, PSA 52.57, QED 0.86
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F
InChIKey: DJRNAIGSFHOUFL-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to mineralocorticoid receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled Dexamethasone by fluorescence polarization microplate assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 410.41, ALogP 4.91, HBA 3, HBD 2, PSA 58.14, QED 0.57
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cnccc2[nH]1)C(F)(F)F
InChIKey: HKLWSBIHHHYTLH-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to mineralocorticoid receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled Dexamethasone by fluorescence polarization microplate assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 410.41, ALogP 4.91, HBA 3, HBD 2, PSA 58.14, QED 0.57
Compound (SMILES): CCOc1cccc(OCC)c1OCCNCCOc1ccccc1OCc1ccccc1
InChIKey: DZWBHIPIKLFYOT-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human adrenergic Alpha-1D expressed in CHO cells
Measurement: Ki = 0.389 nM (pChEMBL 9.40999984741211)
Descriptors: MW 451.56, ALogP 5.11, HBA 6, HBD 1, PSA 58.18, QED 0.32
Compound (SMILES): COc1cccc([N+](=O)[O-])c1OCCNCCOc1ccccc1OCc1ccccc1
InChIKey: LYVYZEAKTYROJI-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human adrenergic Alpha-1D expressed in CHO cells
Measurement: Ki = 0.5129 nM (pChEMBL 9.289999961853027)
Descriptors: MW 438.48, ALogP 4.23, HBA 7, HBD 1, PSA 92.09, QED 0.24
Compound (SMILES): O[C@@H]1[C@H](O)CS[C@H]1Cn1cnc2c(NCc3cccc(I)c3)nc(Cl)nc21
InChIKey: HEYKDSRQXAECCF-MBNYWOFBSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Antagonist activity at PPARdelta LBD (unknown origin) assessed as increase in recruitment of SMRT ID2 corepressor peptide by TR-FRET assay
Measurement: EC50 = 12530 nM (pChEMBL 4.900000095367432)
Descriptors: MW 517.78, ALogP 2.53, HBA 8, HBD 3, PSA 96.09, QED 0.35
Compound (SMILES): Fc1ccc(-c2csc(NN=C3CCCCC3)n2)c(F)c1
InChIKey: HZOQZBDSPKHUAC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 307.37, ALogP 4.82, HBA 4, HBD 1, PSA 37.28, QED 0.83
Compound (SMILES): CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(O)cc13
InChIKey: JAQUASYNZVUNQP-PVAVHDDUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition Assay: Six test compound concentrations (0.1, 0.25, 1, 2.5, 10, 25 μM in DMSO; final DMSO concentration=0.25%) are incubated with human liver microsomes (0.5 mg/mL) and NADPH (1 mM) in the presence of the probe substrate dextromethorphan (5 μM) for 5 mM at 37° C. The selective CYP2D6 inhibitor, quinidine, is screened alongside the test compounds as a positive control.
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 257.38, ALogP 3.08, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(S(N)(=O)=O)cc3)cnc2n1
InChIKey: CSHPDJRLDWXEIZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 346.38, ALogP -0.16, HBA 9, HBD 4, PSA 175.79, QED 0.5
Compound (SMILES): C[C@H]1CN(CCC(=O)NC2CCCCC2)[C@@H]2Cc3ccc(O)cc3[C@]1(C)C2
InChIKey: BMHKIIFIIFIGDE-XKDCRVNJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from Sprague-Dawley rat kappa opioid receptor in guinea pig cerebella by liquid scintillation counting
Measurement: Ki = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 370.54, ALogP 3.76, HBA 3, HBD 2, PSA 52.57, QED 0.85
Compound (SMILES): C[C@H]1CN(CCC(=O)N(C)c2ccccc2)[C@@H]2Cc3ccc(O)cc3[C@]1(C)C2
InChIKey: HVRIGNNJMCAKCP-WPSZSDGUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from Sprague-Dawley rat kappa opioid receptor in guinea pig cerebella by liquid scintillation counting
Measurement: Ki = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 378.52, ALogP 3.97, HBA 3, HBD 1, PSA 43.78, QED 0.88
Compound (SMILES): COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(C)Cc2ccc(C3=NCCN3)cc2)c(C)c1
InChIKey: AMTQCENHQIDBHQ-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-Arg10-KD from human recombinant B1 receptor expressed in HEK293 cells by liquid scintillation counter
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 502.64, ALogP 1.96, HBA 7, HBD 1, PSA 100.54, QED 0.47
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ncccc2[nH]1)C(F)(F)F
InChIKey: LYFIFVUTEYRUOT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled RU-486 by fluorescence polarization microplate assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 410.41, ALogP 4.91, HBA 3, HBD 2, PSA 58.14, QED 0.57
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc[n+]([O-])cc2[nH]1)C(F)(F)F
InChIKey: YXQHFQSWIAZVFJ-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to mineralocorticoid receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled Dexamethasone by fluorescence polarization microplate assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 426.41, ALogP 4.15, HBA 3, HBD 2, PSA 72.19, QED 0.35
Compound (SMILES): COc1cccc(Cl)c1OCCNCCOc1ccccc1OCc1ccccc1
InChIKey: WPQSKLTVRIUFBU-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human adrenergic Alpha-1D expressed in CHO cells
Measurement: Ki = 0.7413 nM (pChEMBL 9.130000114440918)
Descriptors: MW 427.93, ALogP 4.98, HBA 5, HBD 1, PSA 48.95, QED 0.41
Compound (SMILES): COc1cccc(C)c1OCCNCCOc1ccccc1OCc1ccccc1
InChIKey: WPQJHJUCAXKHKN-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human adrenergic Alpha-1D expressed in CHO cells
Measurement: Ki = 0.912 nM (pChEMBL 9.039999961853027)
Descriptors: MW 407.51, ALogP 4.63, HBA 5, HBD 1, PSA 48.95, QED 0.44
Compound (SMILES): O=[N+]([O-])c1ccc(-c2csc(NN=C3CCCCC3)n2)cc1
InChIKey: OMICYHDRQXQVRP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 316.39, ALogP 4.45, HBA 6, HBD 1, PSA 80.42, QED 0.67
Compound (SMILES): N#Cc1ccc(-c2csc(NN=C3CCCCC3)n2)cc1
InChIKey: IOWSONKQJRODBA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 296.4, ALogP 4.41, HBA 5, HBD 1, PSA 61.07, QED 0.85
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(S(=O)(=O)O)cc3)cnc2n1
InChIKey: ZOAIIIMQIPTDLO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 347.36, ALogP 0.44, HBA 9, HBD 4, PSA 170, QED 0.49
Compound (SMILES): Nc1nc(N)c2nc(CNCCc3ccc(S(N)(=O)=O)cc3)cnc2n1
InChIKey: WCRHQBWCHFXCQJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 374.43, ALogP -0.44, HBA 9, HBD 4, PSA 175.79, QED 0.42
Compound (SMILES): CCN(C(=O)CCN1C[C@H](C)[C@@]2(C)C[C@H]1Cc1ccc(O)cc12)c1ccccc1
InChIKey: UDQSZJJRSSSWTO-NXQMDHLFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from Sprague-Dawley rat kappa opioid receptor in guinea pig cerebella by liquid scintillation counting
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 392.54, ALogP 4.36, HBA 3, HBD 1, PSA 43.78, QED 0.82
Compound (SMILES): C[C@H]1CN(CCC(=O)NCc2ccccc2)[C@@H]2Cc3ccc(O)cc3[C@]1(C)C2
InChIKey: PWYUVPJTCJJDNB-WPSZSDGUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from Sprague-Dawley rat kappa opioid receptor in guinea pig cerebella by liquid scintillation counting
Measurement: Ki = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 378.52, ALogP 3.62, HBA 3, HBD 2, PSA 52.57, QED 0.84
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccncc2o1)C(F)(F)F
InChIKey: FJNNUNSQTYMTMN-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled RU-486 by fluorescence polarization microplate assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 411.39, ALogP 5.18, HBA 4, HBD 1, PSA 55.49, QED 0.57