lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)COCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: VARCUZKZYGLAKZ-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity against histamine H3 receptor from synaptosomes of rat cerebral cortex
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 182.27, ALogP 2.01, HBA 2, HBD 1, PSA 37.91, QED 0.68
Compound (SMILES): CC(C)CCCOCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: WSQFSVAUHCBMIN-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity against histamine H3 receptor from synaptosomes of rat cerebral cortex
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 210.32, ALogP 2.8, HBA 2, HBD 1, PSA 37.91, QED 0.67
Compound (SMILES): CC(C)(C)CCOCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: OONQDHUXLSXJKL-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity against histamine H3 receptor from synaptosomes of rat cerebral cortex
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 210.32, ALogP 2.8, HBA 2, HBD 1, PSA 37.91, QED 0.73
Compound (SMILES): CC(C)CCOCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: HLGBRWHXFKCWFH-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity against histamine H3 receptor from synaptosomes of rat cerebral cortex
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 196.29, ALogP 2.4, HBA 2, HBD 1, PSA 37.91, QED 0.68
Compound (SMILES): CCN1CCN[C@H](C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: XGQRZRZNHVQXSC-IBUTWNQASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Concentration for 50% inhibition of human melanocortin-4 receptor expressed in CHO cells using [125I]NDP-alpha-MSH as radioligand
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 571.78, ALogP 3.25, HBA 5, HBD 3, PSA 93.78, QED 0.45
Compound (SMILES): CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H]2CN(CC(F)F)CCN2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: NROHPHNDRZJTCE-JQJBDSOESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Concentration for 50% inhibition of human melanocortin-4 receptor expressed in CHO cells using [125I]NDP-alpha-MSH as radioligand
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 607.76, ALogP 3.5, HBA 5, HBD 3, PSA 93.78, QED 0.4
Compound (SMILES): CC(C)CN1CCN[C@H](C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: SOIXQFKXUWKJMK-WIFSAEPPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Concentration for 50% inhibition of human melanocortin-4 receptor expressed in CHO cells using [125I]NDP-alpha-MSH as radioligand
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 599.84, ALogP 3.89, HBA 5, HBD 3, PSA 93.78, QED 0.4
Compound (SMILES): C[C@H](N)C(=O)N1CCN[C@H](C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: OOYPVXPOPNRJGE-ZFQZKVMISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Concentration for 50% inhibition of human melanocortin-4 receptor expressed in CHO cells using [125I]NDP-alpha-MSH as radioligand
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 614.81, ALogP 2.1, HBA 6, HBD 4, PSA 136.87, QED 0.35
Compound (SMILES): NC[C@@H]1NC(=O)CNC1=O.O=C(O)C(F)(F)F
InChIKey: ZVSORTXVXLAWBP-DFWYDOINSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Activity at rat NR1/NR2A receptor expressed in Xenopus oocytes assessed as inhibition of glycine-induced electrophysiological response
Measurement: Kd = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 143.15, ALogP -2.44, HBA 3, HBD 3, PSA 84.22, QED 0.38
Compound (SMILES): CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12.Cl
InChIKey: CBHYYLPALVVVEY-MRFRVZCGSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 478.89, ALogP 0.44, HBA 9, HBD 6, PSA 181.62, QED 0.33
Compound (SMILES): CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)[N-]S(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O.[Na+]
InChIKey: GXYYUDQAGCVAGJ-HHGSPMIASA-M
Target: Non-structural protein 4b (SINGLE PROTEIN), Hepacivirus hominis
UniProt: F5B4I0
Assay: Inhibition of Hepatitis C virus genotype 1a NS4B
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 731.84, ALogP 3.14, HBA 9, HBD 3, PSA 180.52, QED 0.38
Compound (SMILES): C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12.Cl
InChIKey: VZQARNDJLLWXGL-CCHMMTNSSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 442.42, ALogP -0.44, HBA 9, HBD 6, PSA 181.62, QED 0.33
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@H]12)c1ccco1.[Na+]
InChIKey: URDOHUPGIOGTKV-JTBFTWTJSA-M
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 424.39, ALogP -0.54, HBA 9, HBD 3, PSA 173.76, QED 0.3
Compound (SMILES): C=C[C@]1(C)C[C@@H](OC(=O)CSCCN(CC)CC)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O.O=C(O)/C=C/C(=O)O
InChIKey: YXQXDXAHCSEVSD-GCYNEOGWSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 < 60 nM (pChEMBL 7.2220001220703125)
Descriptors: MW 493.75, ALogP 4.97, HBA 6, HBD 1, PSA 66.84, QED 0.28
Compound (SMILES): C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.[Na+]
InChIKey: JAJWGJBVLPIOOH-XVEATTITSA-M
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 515.71, ALogP 2.37, HBA 6, HBD 5, PSA 144.16, QED 0.33
Compound (SMILES): O=C([O-])c1ccc2c(ccc3nn(-c4ccc(/C=C/c5ccc(-n6nc7ccc8cc(C(=O)[O-])ccc8c7n6)cc5S(=O)(=O)[O-])c(S(=O)(=O)[O-])c4)nc32)c1.[Na+].[Na+].[Na+].[Na+]
InChIKey: UPCADZMADSFNFS-MBCFVHIPSA-J
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 762.74, ALogP 5.52, HBA 12, HBD 4, PSA 244.76, QED 0.11
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2.[Br-]
InChIKey: XMLNCADGRIEXPK-KUMOIWDRSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro receptor binding against Muscarinic acetylcholine receptor M1 in rat cerebral cortex was determined using [3H]pirenzepine
Measurement: Kd = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 304.41, ALogP 2.08, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2.O=S(=O)(O)O
InChIKey: VJFQPODMEGSXHC-RIMUKSHESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 289.38, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CCCN(CC[C@H]1CC[C@H](NS(=O)(=O)c2cccnc2Cl)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: OSMDWBWUUPMWBF-BZSNNMDCSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]-R(+)-7-OHDPAT from dopamine D3 receptor in rat brain homogenates
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 512.15, ALogP 4.27, HBA 7, HBD 2, PSA 101.21, QED 0.49
Compound (SMILES): CCCN(CC[C@H]1CC[C@H](NC(=O)c2ccc(-c3noc(C(C)C)n3)cc2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: KFPBHSIVRJWDRK-OYDLWJJNSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]-R(+)-7-OHDPAT from dopamine D3 receptor in rat brain homogenates
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 550.77, ALogP 5.85, HBA 8, HBD 2, PSA 110.17, QED 0.33
Compound (SMILES): CCCN(CC[C@H]1CC[C@H](NC(=O)c2ccc(-c3noc(C4CC4)n3)cc2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: FDWPTQOUYYKTSV-IGKWTDBASA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]-R(+)-7-OHDPAT from dopamine D3 receptor in rat brain homogenates
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 548.76, ALogP 5.6, HBA 8, HBD 2, PSA 110.17, QED 0.34
Compound (SMILES): CCCN(CC[C@H]1CC[C@H](NC(=O)c2cccc(-c3noc(CC)n3)c2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: YQCXZAHQXAHRBR-VJBMBRPKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]-R(+)-7-OHDPAT from dopamine D3 receptor in rat brain homogenates
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 536.75, ALogP 5.29, HBA 8, HBD 2, PSA 110.17, QED 0.36
Compound (SMILES): CCCN(CC[C@H]1CC[C@H](NC(=O)c2cccc(-c3noc(C)n3)c2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: SHUPLKKPJACSQI-VJBMBRPKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]-R(+)-7-OHDPAT from dopamine D3 receptor in rat brain homogenates
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 522.72, ALogP 5.03, HBA 8, HBD 2, PSA 110.17, QED 0.41
Compound (SMILES): CCCN(CC[C@H]1CC[C@H](NS(=O)(=O)c2ccc3ccccc3c2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: RCHNJYNOHFAIOZ-OYDLWJJNSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]-R(+)-7-OHDPAT from dopamine D3 receptor in rat brain homogenates
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 526.77, ALogP 5.38, HBA 6, HBD 2, PSA 88.32, QED 0.39
Compound (SMILES): CCCN(CC[C@H]1CC[C@H](NS(=O)(=O)c2cccc3ccccc23)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: NCPLEYDOVGXJBT-PMVMPFDFSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]-R(+)-7-OHDPAT from dopamine D3 receptor in rat brain homogenates
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 526.77, ALogP 5.38, HBA 6, HBD 2, PSA 88.32, QED 0.39
Compound (SMILES): CCCN(CC[C@H]1CC[C@H](NS(=O)(=O)c2ccccc2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: JHONPDCCVQMWRL-UFYCRDLUSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]-R(+)-7-OHDPAT from dopamine D3 receptor in rat brain homogenates
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 476.71, ALogP 4.22, HBA 6, HBD 2, PSA 88.32, QED 0.57
Compound (SMILES): CCCN(CC[C@H]1CC[C@H](NS(=O)(=O)c2ccc(-c3ccccc3)cc2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: RWXOWUCPWWIGIP-HRNNMHKYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]-R(+)-7-OHDPAT from dopamine D3 receptor in rat brain homogenates
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 552.81, ALogP 5.89, HBA 6, HBD 2, PSA 88.32, QED 0.33
Compound (SMILES): CCCN(CC[C@H]1CC[C@H](NS(=O)(=O)c2cccc(F)c2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: MUIANZFPBVULSW-IHPCNDPISA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]-R(+)-7-OHDPAT from dopamine D3 receptor in rat brain homogenates
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 494.7, ALogP 4.36, HBA 6, HBD 2, PSA 88.32, QED 0.54
Compound (SMILES): CCCN(CC[C@H]1CC[C@H](NS(=O)(=O)c2ccc(OC)cc2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: XNUFVRJZHRSFOO-UFYCRDLUSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]-R(+)-7-OHDPAT from dopamine D3 receptor in rat brain homogenates
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 506.74, ALogP 4.23, HBA 7, HBD 2, PSA 97.55, QED 0.5
Compound (SMILES): CCCN(CC[C@H]1CC[C@H](NS(=O)(=O)c2cccc(Cl)c2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: GAWCYVGADAERIY-IHPCNDPISA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]-R(+)-7-OHDPAT from dopamine D3 receptor in rat brain homogenates
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 511.16, ALogP 4.88, HBA 6, HBD 2, PSA 88.32, QED 0.5
Compound (SMILES): CCCN(CC[C@H]1CC[C@H](NS(=O)(=O)c2ccc(Cl)cc2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: NIWDWBQBYKYOEX-IHPCNDPISA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]-R(+)-7-OHDPAT from dopamine D3 receptor in rat brain homogenates
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 511.16, ALogP 4.88, HBA 6, HBD 2, PSA 88.32, QED 0.5
Compound (SMILES): CCCN(CC[C@H]1CC[C@H](NS(=O)(=O)c2ccccc2Cl)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: KRZZWCQCMOLFCE-FHWLQOOXSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]-R(+)-7-OHDPAT from dopamine D3 receptor in rat brain homogenates
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 511.16, ALogP 4.88, HBA 6, HBD 2, PSA 88.32, QED 0.5
Compound (SMILES): CCCN(CC[C@H]1CC[C@H](NS(=O)(=O)c2cccc(C)c2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: XORMUKFAWRJGAY-ACRUOGEOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]-R(+)-7-OHDPAT from dopamine D3 receptor in rat brain homogenates
Measurement: Ki = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 490.74, ALogP 4.53, HBA 6, HBD 2, PSA 88.32, QED 0.54
Compound (SMILES): CCCN(CC[C@H]1CC[C@H](NS(=O)(=O)c2ccc(C(C)C)cc2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: LIQHEVUUUUUOCC-PMVMPFDFSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]-R(+)-7-OHDPAT from dopamine D3 receptor in rat brain homogenates
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 518.79, ALogP 5.35, HBA 6, HBD 2, PSA 88.32, QED 0.44
Compound (SMILES): CCCN(CC[C@H]1CC[C@H](NS(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: NTNSNTUTHBSPEL-PMVMPFDFSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]-R(+)-7-OHDPAT from dopamine D3 receptor in rat brain homogenates
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 532.82, ALogP 5.52, HBA 6, HBD 2, PSA 88.32, QED 0.44
Compound (SMILES): CCCN(CC[C@H]1CC[C@H](NS(=O)(=O)c2ccc(Cl)nc2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: AIOKEANDVCXDGT-BZSNNMDCSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]-R(+)-7-OHDPAT from dopamine D3 receptor in rat brain homogenates
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 512.15, ALogP 4.27, HBA 7, HBD 2, PSA 101.21, QED 0.49
Compound (SMILES): CCCN(CC[C@H]1CC[C@H](NS(=O)(=O)c2cnccc2Cl)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: MSRXDKBIXQIVFE-BZSNNMDCSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]-R(+)-7-OHDPAT from dopamine D3 receptor in rat brain homogenates
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 512.15, ALogP 4.27, HBA 7, HBD 2, PSA 101.21, QED 0.52
Compound (SMILES): COC(=O)[C@@]1(C)CCCc2c1ccc1c2C(=O)C(=O)c2c(C)coc2-1
InChIKey: YFDKIHAZVQFLRC-FQEVSTJZSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS-CoV 3CLpro expressed in Escherichia coli BL21 (DE3) using Dabcyl-KNSTLQSGLRKE-Edan as substrate after 60 mins by FRET analysis
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 338.36, ALogP 3.4, HBA 5, HBD 0, PSA 73.58, QED 0.59
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(C2CCCCC2)CC1
InChIKey: VSWSLQBTTUYKSP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 > 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 299.42, ALogP 3.3, HBA 3, HBD 1, PSA 41.03, QED 0.92
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(C2CCOCC2)CC1
InChIKey: SHKKFEWDVRVDFL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 > 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 301.39, ALogP 2.15, HBA 4, HBD 1, PSA 50.26, QED 0.92
Compound (SMILES): Cc1ccc2[nH]c(=O)n(C3CCN(C4CCOCC4)CC3)c2c1
InChIKey: YTAGXFHCBLRULY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.42, ALogP 2.45, HBA 4, HBD 1, PSA 50.26, QED 0.93
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](O)C[C@](OC(=O)/C=C/c2ccc(O)c(O)c2)(C(=O)O)C[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: ZDYRXGIWSQSHSO-NTIKJBSISA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human amyloid beta (1 to 42) aggregation after 24 hrs by thioflavin-T fluorescence assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 678.6, ALogP 2.71, HBA 14, HBD 8, PSA 257.81, QED 0.07
Compound (SMILES): COC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1
InChIKey: IUYABVGRAQOSDI-OCHWDWIDSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human amyloid beta (1 to 42) aggregation after 24 hrs by thioflavin-T fluorescence assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 692.63, ALogP 2.79, HBA 15, HBD 7, PSA 246.81, QED 0.07
Compound (SMILES): COCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)NCCCN2CCC(c3cccc(NC(C)=O)c3)CC2)C(=O)N1.Cl
InChIKey: PRHMKHZSQPQGCD-JCOPYZAKSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1 expressed in COS7 cells
Measurement: Kd = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 613.66, ALogP 4.04, HBA 7, HBD 3, PSA 129.31, QED 0.27
Compound (SMILES): CC(C)(C)Nc1c(-c2ccccc2)nc2ccccn12
InChIKey: UKXFDYZCDMFHJU-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of alpha1B adrenergic receptor (unknown origin)
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 265.36, ALogP 4.21, HBA 3, HBD 1, PSA 29.33, QED 0.75
Compound (SMILES): O=C(NC[C@]1(CC2CC2)CC[C@H](S(=O)(=O)c2c[nH]nn2)CC1)c1ccc(Cl)cc1Cl
InChIKey: DYUGZRIQEJQQOI-GSXCWMCISA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1a after 15 mins
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 471.41, ALogP 4.04, HBA 5, HBD 2, PSA 104.81, QED 0.63
Compound (SMILES): O=C(NC[C@]1(CC2CC2)CC[C@@H](S(=O)(=O)c2c[nH]nn2)CC1)c1ccc(Cl)cc1Cl
InChIKey: DYUGZRIQEJQQOI-SGNKCFNYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 471.41, ALogP 4.04, HBA 5, HBD 2, PSA 104.81, QED 0.63
Compound (SMILES): Cc1cc(S(=O)(=O)[C@H]2CC[C@](CNC(=O)c3ccc(Cl)cc3Cl)(CC3CC3)CC2)no1
InChIKey: RDQKMZNJFTUBAA-LMTLIKQPSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1a after 15 mins
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 485.43, ALogP 5.22, HBA 5, HBD 1, PSA 89.27, QED 0.58
Compound (SMILES): Cc1cc(S(=O)(=O)[C@H]2CC[C@@](CNC(=O)c3ccc(Cl)cc3Cl)(CC3CC3)CC2)no1
InChIKey: RDQKMZNJFTUBAA-VVOJOOEHSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1a after 15 mins
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 485.43, ALogP 5.22, HBA 5, HBD 1, PSA 89.27, QED 0.58
Compound (SMILES): Cc1nnc(S(=O)(=O)[C@H]2CC[C@@](CNC(=O)c3ccc(Cl)cc3Cl)(CC3CC3)CC2)s1
InChIKey: VHOUJIPLVVKMEB-OQIWPSSASA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1a after 15 mins
Measurement: IC50 = 3333 nM (pChEMBL 5.480000019073486)
Descriptors: MW 502.49, ALogP 5.09, HBA 6, HBD 1, PSA 89.02, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)[C@H]2CC[C@@](CNC(=O)c3ccc(Cl)cc3Cl)(CC3CC3)CC2)nn1
InChIKey: QIYJLJLILMWOHY-RXAXNXDRSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1a after 15 mins
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 496.46, ALogP 5.02, HBA 5, HBD 1, PSA 89.02, QED 0.58
Compound (SMILES): CCCS(=O)(=O)[C@H]1CC[C@](CNC(=O)c2ccc(Cl)cc2Cl)(CC2CC2)CC1
InChIKey: HOGGFFSEZSUTOO-UEDWGHLCSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1a after 15 mins
Measurement: IC50 = 36.9 nM (pChEMBL 7.429999828338623)
Descriptors: MW 446.44, ALogP 5.28, HBA 3, HBD 1, PSA 63.24, QED 0.59
Compound (SMILES): CCS(=O)(=O)[C@H]1CC[C@](CNC(=O)c2ccc(Cl)cc2Cl)(CC2CC2)CC1
InChIKey: GPMRNQYEEUEPKN-MOBUCQHHSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1a after 15 mins
Measurement: IC50 = 132.4 nM (pChEMBL 6.880000114440918)
Descriptors: MW 432.41, ALogP 4.89, HBA 3, HBD 1, PSA 63.24, QED 0.67
Compound (SMILES): CS(=O)(=O)[C@H]1CC[C@](CNC(=O)c2ccc(Cl)cc2Cl)(CC2CC2)CC1
InChIKey: HVDQPJAQFXWYEL-GLRZTSSQSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1a after 15 mins
Measurement: IC50 = 3333 nM (pChEMBL 5.480000019073486)
Descriptors: MW 418.39, ALogP 4.5, HBA 3, HBD 1, PSA 63.24, QED 0.74
Compound (SMILES): CCCS(=O)(=O)[C@H]1CC[C@@](CNC(=O)c2ccc(Cl)cc2Cl)(CC2CC2)CC1
InChIKey: HOGGFFSEZSUTOO-CYWCHRQTSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1a after 15 mins
Measurement: IC50 = 1627 nM (pChEMBL 5.789999961853027)
Descriptors: MW 446.44, ALogP 5.28, HBA 3, HBD 1, PSA 63.24, QED 0.59
Compound (SMILES): CCS(=O)(=O)[C@H]1CC[C@@](CNC(=O)c2ccc(Cl)cc2Cl)(CC2CC2)CC1
InChIKey: GPMRNQYEEUEPKN-UKIBZPOASA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1a after 15 mins
Measurement: IC50 = 1323 nM (pChEMBL 5.880000114440918)
Descriptors: MW 432.41, ALogP 4.89, HBA 3, HBD 1, PSA 63.24, QED 0.67
Compound (SMILES): O=C(NC[C@]1(CC2CC2)CC[C@H](S(=O)(=O)CC2CCC2)CC1)c1ccc(Cl)cc1Cl
InChIKey: ZPVKVIHAJCETLA-OKDJAKQTSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1a after 15 mins
Measurement: IC50 = 629 nM (pChEMBL 6.199999809265137)
Descriptors: MW 472.48, ALogP 5.67, HBA 3, HBD 1, PSA 63.24, QED 0.53
Compound (SMILES): O=C(NC[C@]1(CC2CC2)CC[C@H](S(=O)(=O)CC2CC2)CC1)c1ccc(Cl)cc1Cl
InChIKey: PSIMLOLEQCVVJV-CXGRPWHSSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1a after 15 mins
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 458.45, ALogP 5.28, HBA 3, HBD 1, PSA 63.24, QED 0.58
Compound (SMILES): CC1CCN([C@H](c2ccc(F)cc2)c2ccc([C@@H](C)C(=O)O)cc2-c2ccc(C(F)(F)F)cc2)CC1
InChIKey: ONYWALXTZFPKAS-XHCCPWGMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 499.55, ALogP 7.52, HBA 2, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): CC1CCN([C@@H](c2ccc(F)cc2)c2ccc([C@H](C)C(=O)O)cc2-c2ccc(C(F)(F)F)cc2)CC1
InChIKey: ONYWALXTZFPKAS-PPHZAIPVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 499.55, ALogP 7.52, HBA 2, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): O=[N+]([O-])c1ccc2nc(COCc3nc4ccc([N+](=O)[O-])cc4[nH]3)[nH]c2c1
InChIKey: ZQPXNYLXYNRFNP-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Inhibition of rat ROMK1 expressed in HEK293 cells by Tl+ flux assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 368.31, ALogP 2.97, HBA 7, HBD 2, PSA 152.87, QED 0.39
Compound (SMILES): O=[N+]([O-])c1ccc(CCN2CCNCC2)cc1
InChIKey: LDHDLZVIOVDTCH-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK1 channel expressed in CHO cells coexpressing DHFR assessed as inhibition of 86Rb+ efflux after 35 mins by TopCount method
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 235.29, ALogP 1.04, HBA 4, HBD 1, PSA 58.41, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccc(CCN2CCN(CCc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: GKZBQPSXHBJOPU-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK1 channel expressed in CHO cells coexpressing DHFR assessed as inhibition of 86Rb+ efflux after 35 mins by TopCount method
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 384.44, ALogP 2.91, HBA 6, HBD 0, PSA 92.76, QED 0.51
Compound (SMILES): O=[N+]([O-])c1ccc(CCN2CCN(CCc3ccccc3)CC2)cc1
InChIKey: DRUKAFOOIUONFU-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK1 channel expressed in CHO cells coexpressing DHFR assessed as inhibition of 86Rb+ efflux after 35 mins by TopCount method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.44, ALogP 3, HBA 4, HBD 0, PSA 49.62, QED 0.57
Compound (SMILES): N#Cc1ccc(CCN2CCN(CCc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: XPWXBGYLYLSHTG-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK1 channel expressed in CHO cells coexpressing DHFR assessed as inhibition of 86Rb+ efflux after 35 mins by TopCount method
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 364.45, ALogP 2.87, HBA 5, HBD 0, PSA 73.41, QED 0.56
Compound (SMILES): COCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2cnccc2c1=O
InChIKey: REXDQAIKTDDWAC-GOSISDBHSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at human adrenergic alpha1B receptor expressed in rat fibroblasts by by plate-based calcium imaging
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 412.92, ALogP 3.15, HBA 6, HBD 0, PSA 60.25, QED 0.6
Compound (SMILES): CCCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
InChIKey: YZAHEHXQIMZHAJ-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human H3 receptor expressed in CHO cells assessed as inhibition of histamine-induced GTPgamma[S] binding by scintillation proximity assay
Measurement: Ki = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 409.96, ALogP 4.91, HBA 4, HBD 0, PSA 38.13, QED 0.56
Compound (SMILES): COCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
InChIKey: KMFDXNUGIFDFHQ-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human H3 receptor expressed in CHO cells assessed as inhibition of histamine-induced GTPgamma[S] binding by scintillation proximity assay
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 411.93, ALogP 3.75, HBA 5, HBD 0, PSA 47.36, QED 0.59
Compound (SMILES): CN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccncc2c1=O
InChIKey: RZBPSXCZVILRNE-MRXNPFEDSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human adrenergic alpha1A receptor expressed in rat fibroblasts by by plate-based calcium imaging
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 368.87, ALogP 3.13, HBA 5, HBD 0, PSA 51.02, QED 0.71
Compound (SMILES): CN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2cnccc2c1=O
InChIKey: HRSYZRFBUGIVHN-MRXNPFEDSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human adrenergic alpha1A receptor expressed in rat fibroblasts by by plate-based calcium imaging
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 368.87, ALogP 3.13, HBA 5, HBD 0, PSA 51.02, QED 0.71
Compound (SMILES): CCCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2cnccc2c1=O
InChIKey: VFIDGXZRONKQBZ-LJQANCHMSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at human adrenergic alpha1B receptor expressed in rat fibroblasts by by plate-based calcium imaging
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 410.95, ALogP 4.3, HBA 5, HBD 0, PSA 51.02, QED 0.58
Compound (SMILES): CN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2cccnc2c1=O
InChIKey: SXNOWQCFHNZUIX-MRXNPFEDSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at human adrenergic alpha1B receptor expressed in rat fibroblasts by by plate-based calcium imaging
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 368.87, ALogP 3.13, HBA 5, HBD 0, PSA 51.02, QED 0.71
Compound (SMILES): CCCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2cccnc2c1=O
InChIKey: UXQVMDVKHFQOEU-LJQANCHMSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at human adrenergic alpha1B receptor expressed in rat fibroblasts by by plate-based calcium imaging
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 410.95, ALogP 4.3, HBA 5, HBD 0, PSA 51.02, QED 0.58
Compound (SMILES): COCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2cccnc2c1=O
InChIKey: YLWRKTVVIPNRDE-GOSISDBHSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at human adrenergic alpha1B receptor expressed in rat fibroblasts by by plate-based calcium imaging
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 412.92, ALogP 3.15, HBA 6, HBD 0, PSA 60.25, QED 0.6
Compound (SMILES): CN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ncccc2c1=O
InChIKey: OUEZWZJJIKBFFV-MRXNPFEDSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at human adrenergic alpha1B receptor expressed in rat fibroblasts by by plate-based calcium imaging
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 368.87, ALogP 3.13, HBA 5, HBD 0, PSA 51.02, QED 0.71
Compound (SMILES): CCCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ncccc2c1=O
InChIKey: FNEORDYLRZOEEP-LJQANCHMSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at human adrenergic alpha1B receptor expressed in rat fibroblasts by by plate-based calcium imaging
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 410.95, ALogP 4.3, HBA 5, HBD 0, PSA 51.02, QED 0.58
Compound (SMILES): COCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ncccc2c1=O
InChIKey: SAMYTBZVLLYSKN-GOSISDBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 412.92, ALogP 3.15, HBA 6, HBD 0, PSA 60.25, QED 0.6
Compound (SMILES): CN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2nccnc2c1=O
InChIKey: DGZLHXBKGBELTQ-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 369.86, ALogP 2.52, HBA 6, HBD 0, PSA 63.91, QED 0.71
Compound (SMILES): O=c1c2ccncc2c(Cc2ccc(Cl)cc2)nn1C[C@H]1CCCN1CCCCc1ccc(OCCCN2CCCCCC2)cc1
InChIKey: CIAWHNGOFJZBCL-MGBGTMOVSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity against human CHO cells H1 receptor at 100 nM after 30 mins by FLIPR assay
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 642.29, ALogP 7.17, HBA 7, HBD 0, PSA 63.49, QED 0.14
Compound (SMILES): N#Cc1ccc(CCN2CCN(CCc3ccc4nonc4c3)CC2)cc1
InChIKey: GEWMFRYQVAYXIE-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK1 channel expressed in CHO cells coexpressing DHFR assessed as inhibition of 86Rb+ efflux after 35 mins by TopCount method
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 361.45, ALogP 2.5, HBA 6, HBD 0, PSA 69.19, QED 0.67
Compound (SMILES): N#Cc1cccc(CCN2CCN(CCc3ccc([N+](=O)[O-])cc3)CC2)c1
InChIKey: XOQSLAWJBMPUCB-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK1 channel expressed in CHO cells coexpressing DHFR assessed as inhibition of 86Rb+ efflux after 35 mins by TopCount method
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 364.45, ALogP 2.87, HBA 5, HBD 0, PSA 73.41, QED 0.56
Compound (SMILES): O=[N+]([O-])c1ccc(CCN2CCN(CCc3ccc4nonc4c3)CC2)cc1
InChIKey: SEWIXNYQXNASBQ-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK1 channel expressed in CHO cells coexpressing DHFR assessed as inhibition of 86Rb+ efflux after 35 mins by TopCount method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 381.44, ALogP 2.53, HBA 7, HBD 0, PSA 88.54, QED 0.46
Compound (SMILES): O=[N+]([O-])c1ccc(CCN2CCN(CCc3ccc(-c4ncco4)cc3)CC2)cc1
InChIKey: DZKJEZQWMOTXBR-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK1 channel expressed in CHO cells coexpressing DHFR assessed as inhibition of 86Rb+ efflux after 35 mins by TopCount method
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 406.49, ALogP 3.65, HBA 6, HBD 0, PSA 75.65, QED 0.42
Compound (SMILES): O=[N+]([O-])c1ccc(CCN2CCN(CCc3ccc(-c4cncnc4)cc3)CC2)cc1
InChIKey: ALWLQBZGDYONNV-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK1 channel expressed in CHO cells coexpressing DHFR assessed as inhibition of 86Rb+ efflux after 35 mins by TopCount method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.51, ALogP 3.45, HBA 6, HBD 0, PSA 75.4, QED 0.41
Compound (SMILES): O=C1OCc2c1cccc2-c1ccc(CCN2CCN(CCc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: PLCSPMWUVPYGEZ-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK1 channel expressed in CHO cells coexpressing DHFR assessed as inhibition of 86Rb+ efflux after 35 mins by TopCount method
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 471.56, ALogP 4.34, HBA 6, HBD 0, PSA 75.92, QED 0.28
Compound (SMILES): CCOC(=O)c1ccc(CCN2CCN(CCc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: HXQUUYKDCWCSTP-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK1 channel expressed in CHO cells coexpressing DHFR assessed as inhibition of 86Rb+ efflux after 35 mins by TopCount method
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 411.5, ALogP 3.17, HBA 6, HBD 0, PSA 75.92, QED 0.36
Compound (SMILES): O=[N+]([O-])c1ccc(CCN2CCN(CCc3ccc(F)cc3)CC2)cc1
InChIKey: PWBPFWFYORTXPP-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK1 channel expressed in CHO cells coexpressing DHFR assessed as inhibition of 86Rb+ efflux after 35 mins by TopCount method
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 357.43, ALogP 3.14, HBA 4, HBD 0, PSA 49.62, QED 0.56
Compound (SMILES): O=[N+]([O-])c1ccc(CCN2CCN(CCc3ccc(Cl)cc3)CC2)cc1
InChIKey: JBAOEFBNUKIFDO-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK1 channel expressed in CHO cells coexpressing DHFR assessed as inhibition of 86Rb+ efflux after 35 mins by TopCount method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.88, ALogP 3.65, HBA 4, HBD 0, PSA 49.62, QED 0.55
Compound (SMILES): O=[N+]([O-])c1ccc(CCN2CCN(CCc3ccc(C(F)(F)F)cc3)CC2)cc1
InChIKey: AYDAHNWIGJVYNB-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK1 channel expressed in CHO cells coexpressing DHFR assessed as inhibition of 86Rb+ efflux after 35 mins by TopCount method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.44, ALogP 4.02, HBA 4, HBD 0, PSA 49.62, QED 0.51
Compound (SMILES): COc1ccc(CCN2CCN(CCc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: SNEMPWMSVQKNRJ-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK1 channel expressed in CHO cells coexpressing DHFR assessed as inhibition of 86Rb+ efflux after 35 mins by TopCount method
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 369.47, ALogP 3.01, HBA 5, HBD 0, PSA 58.85, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccc(CCN2CCN(CCc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: VEFIVNQPGPGWPJ-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK1 channel expressed in CHO cells coexpressing DHFR assessed as inhibition of 86Rb+ efflux after 35 mins by TopCount method
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 417.53, ALogP 2.4, HBA 6, HBD 0, PSA 83.76, QED 0.48
Compound (SMILES): O=[N+]([O-])c1ccc(CCN2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: PTLAMIULMCOINT-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK1 channel expressed in CHO cells coexpressing DHFR assessed as inhibition of 86Rb+ efflux after 35 mins by TopCount method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.41, ALogP 2.86, HBA 6, HBD 0, PSA 92.76, QED 0.55
Compound (SMILES): O=[N+]([O-])c1ccc(CCCN2CCN(CCc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: UPQPKCXJXYAGFI-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK1 channel expressed in CHO cells coexpressing DHFR assessed as inhibition of 86Rb+ efflux after 35 mins by TopCount method
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 398.46, ALogP 3.3, HBA 6, HBD 0, PSA 92.76, QED 0.48
Compound (SMILES): CC(CN1CCN(CCc2ccc([N+](=O)[O-])cc2)CC1)c1ccc([N+](=O)[O-])cc1
InChIKey: GQOXXKSNEOMYOB-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK1 channel expressed in CHO cells coexpressing DHFR assessed as inhibition of 86Rb+ efflux after 35 mins by TopCount method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 398.46, ALogP 3.47, HBA 6, HBD 0, PSA 92.76, QED 0.5
Compound (SMILES): CC(Cc1ccc([N+](=O)[O-])cc1)N1CCN(CCc2ccc([N+](=O)[O-])cc2)CC1
InChIKey: SFKBOTCVPFRCEE-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK1 channel expressed in CHO cells coexpressing DHFR assessed as inhibition of 86Rb+ efflux after 35 mins by TopCount method
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 398.46, ALogP 3.29, HBA 6, HBD 0, PSA 92.76, QED 0.5
Compound (SMILES): CC1CN(CCc2ccc([N+](=O)[O-])cc2)CCN1CCc1ccc([N+](=O)[O-])cc1
InChIKey: AOWSHKSCOCMIOV-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK1 channel expressed in CHO cells coexpressing DHFR assessed as inhibition of 86Rb+ efflux after 35 mins by TopCount method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 398.46, ALogP 3.29, HBA 6, HBD 0, PSA 92.76, QED 0.5
Compound (SMILES): N#Cc1ccc(CCN2CCN(CCc3ccc(C#N)cc3)CC2)cc1
InChIKey: UMQXZSKUBTWYIX-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK1 channel expressed in CHO cells coexpressing DHFR assessed as inhibition of 86Rb+ efflux after 35 mins by TopCount method
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 344.46, ALogP 2.83, HBA 4, HBD 0, PSA 54.06, QED 0.81
Compound (SMILES): c1cc2nonc2cc1CCN1CCN(CCc2ccc3nonc3c2)CC1
InChIKey: UGWBPNQVJFUIPJ-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK1 channel expressed in CHO cells coexpressing DHFR assessed as inhibition of 86Rb+ efflux after 35 mins by TopCount method
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 378.44, ALogP 2.16, HBA 8, HBD 0, PSA 84.32, QED 0.5
Compound (SMILES): O=C1OCc2cc(CCN3CCN(CCc4ccc5c(c4)COC5=O)CC3)ccc21
InChIKey: PYUXNNYRCHVGKZ-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK1 channel expressed in CHO cells coexpressing DHFR assessed as inhibition of 86Rb+ efflux after 35 mins by TopCount method
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 406.48, ALogP 2.43, HBA 6, HBD 0, PSA 59.08, QED 0.69
Compound (SMILES): N#Cc1ccc(CCN2CCN(CCc3ccc4c(c3)COC4=O)CC2)cc1
InChIKey: ITKLWGVJMIJZNQ-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK1 channel expressed in CHO cells coexpressing DHFR assessed as inhibition of 86Rb+ efflux after 35 mins by TopCount method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 375.47, ALogP 2.63, HBA 5, HBD 0, PSA 56.57, QED 0.73
Compound (SMILES): O=C1OCc2cc(CCN3CCN(CCc4ccc5nonc5c4)CC3)ccc21
InChIKey: IGWJOSUHQHWZMO-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK1 channel expressed in CHO cells coexpressing DHFR assessed as inhibition of 86Rb+ efflux after 35 mins by TopCount method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 392.46, ALogP 2.3, HBA 7, HBD 0, PSA 71.7, QED 0.6
Compound (SMILES): N#Cc1ccc(CCN2CCN(CCc3ccc4c(c3)COC4=O)CC2)cc1F
InChIKey: XPHJICKYBJRKLW-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK1 channel expressed in CHO cells coexpressing DHFR assessed as inhibition of 86Rb+ efflux after 35 mins by TopCount method
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 393.46, ALogP 2.77, HBA 5, HBD 0, PSA 56.57, QED 0.71
Compound (SMILES): N#Cc1ccc(CCN2CCN(CCc3ccc4c(c3)COC4=O)CC2)cc1Cl
InChIKey: SDFXSBFOVNINTE-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK1 channel expressed in CHO cells coexpressing DHFR assessed as inhibition of 86Rb+ efflux after 35 mins by TopCount method
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 409.92, ALogP 3.28, HBA 5, HBD 0, PSA 56.57, QED 0.69
Compound (SMILES): N#Cc1ccc(CCN2CCN(CCc3ccc4c(c3)COC4=O)CC2)cc1Br
InChIKey: QIAOITGKSVWAFJ-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK1 channel expressed in CHO cells coexpressing DHFR assessed as inhibition of 86Rb+ efflux after 35 mins by TopCount method
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 454.37, ALogP 3.39, HBA 5, HBD 0, PSA 56.57, QED 0.63
Compound (SMILES): COc1cc(CCN2CCN(CCc3ccc4c(c3)COC4=O)CC2)ccc1C#N
InChIKey: YTNSJONVJGMWDS-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK1 channel expressed in CHO cells coexpressing DHFR assessed as inhibition of 86Rb+ efflux after 35 mins by TopCount method
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 405.5, ALogP 2.64, HBA 6, HBD 0, PSA 65.8, QED 0.66
Compound (SMILES): CCOc1cc(CCN2CCN(CCc3ccc4c(c3)COC4=O)CC2)ccc1C#N
InChIKey: UIGDPUDQDMXRLV-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK1 channel expressed in CHO cells coexpressing DHFR assessed as inhibition of 86Rb+ efflux after 35 mins by TopCount method
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 419.53, ALogP 3.03, HBA 6, HBD 0, PSA 65.8, QED 0.61
Compound (SMILES): N#Cc1ccc(CCN2CCN(CCc3ccc4c(c3)COC4=O)CC2)cc1OC(F)(F)F
InChIKey: GFZFUQFFPIRNGH-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK1 channel expressed in CHO cells coexpressing DHFR assessed as inhibition of 86Rb+ efflux after 35 mins by TopCount method
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 459.47, ALogP 3.53, HBA 6, HBD 0, PSA 65.8, QED 0.59