lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(C(C)c2c(F)cccc2F)nc(N(C)C(C)C)[nH]c1=O
InChIKey: VQJKUVSKZOTZTB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 321.37, ALogP 3.35, HBA 3, HBD 1, PSA 48.99, QED 0.94
Compound (SMILES): CCCN(C)c1nc(C(C)c2c(F)cccc2F)c(C)c(=O)[nH]1
InChIKey: OBLNEWAKNNXMEQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 321.37, ALogP 3.35, HBA 3, HBD 1, PSA 48.99, QED 0.92
Compound (SMILES): Cc1c(C(C)c2c(F)cccc2F)nc(N2CCCCC2)[nH]c1=O
InChIKey: SZJUURXLLYTLKS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I mutant
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 333.38, ALogP 3.5, HBA 3, HBD 1, PSA 48.99, QED 0.94
Compound (SMILES): Cc1c(C(C)c2c(F)cccc2F)nc(N2CCOCC2)[nH]c1=O
InChIKey: CQFHTAOWHQBLSP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I mutant
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 335.35, ALogP 2.34, HBA 4, HBD 1, PSA 58.22, QED 0.94
Compound (SMILES): Cc1c(C(C)c2c(F)cccc2F)nc(N2CCSCC2)[nH]c1=O
InChIKey: ZUVVXYGGMSOHJK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I mutant
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 351.42, ALogP 3.06, HBA 4, HBD 1, PSA 48.99, QED 0.92
Compound (SMILES): CCCNc1nc(C(C)c2c(F)cccc2F)c(C)c(=O)[nH]1
InChIKey: LNUDMAONMFIZPS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 307.34, ALogP 3.33, HBA 3, HBD 2, PSA 57.78, QED 0.89
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: CJBITXMCHBQEBZ-PGXNEIGQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Antagonist activity at delta-opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction relative to deltorphin 2
Measurement: Kd = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 965.16, ALogP 2.79, HBA 10, HBD 8, PSA 249.52, QED 0.06
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCN
InChIKey: VIPTXSCSZKOVSA-BGERDNNASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Antagonist activity at delta-opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction relative to deltorphin 2
Measurement: Kd = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 410.52, ALogP 0.91, HBA 5, HBD 4, PSA 121.68, QED 0.56
Compound (SMILES): O=C(NN1CCOCC1)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2)C1.O=S(=O)(O)O
InChIKey: OBPAVQCOFPPHAN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-552122 from human recombinant CB2 receptor expressed in CHOK1 cells
Measurement: Ki = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 453.76, ALogP 4.32, HBA 5, HBD 1, PSA 57.17, QED 0.75
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3)CC2)c([C@@H](N)C(C)C)c1
InChIKey: IMYWIXVEAKDSQK-DVECYGJZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 428.02, ALogP 4.83, HBA 3, HBD 1, PSA 49.57, QED 0.72
Compound (SMILES): CNCCN[C@H](c1cc(C)ccc1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2F)CC1)C(C)C
InChIKey: LPIMZWKKMREGHM-ZBLYBZFDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 503.11, ALogP 4.82, HBA 4, HBD 2, PSA 47.61, QED 0.46
Compound (SMILES): CNCC(=O)N[C@H](c1cc(C)ccc1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2F)CC1)C(C)C
InChIKey: LAHUDBCXWRATGM-HRFSGMKKSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human MC3R
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 517.09, ALogP 4.35, HBA 4, HBD 2, PSA 64.68, QED 0.52
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3F)CC2)c([C@@H](NC(=O)CCN(C)C)C(C)C)c1
InChIKey: NIDQERYOGAPSJL-MNNSJKJDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 545.14, ALogP 5.08, HBA 4, HBD 1, PSA 55.89, QED 0.45
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3C)CC2)c([C@@H](NC(=O)CCN(C)C)C(C)C)c1
InChIKey: XEPRNTQLEBCAFA-HLADLETHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 541.18, ALogP 5.25, HBA 4, HBD 1, PSA 55.89, QED 0.45
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3)CC2)c([C@@H](NC(=O)CCN(C)C)C(C)C)c1
InChIKey: FRHBHVROLQSPMW-BTYSJIOQSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of ghrelin receptor
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 527.15, ALogP 4.94, HBA 4, HBD 1, PSA 55.89, QED 0.48
Compound (SMILES): CNCCC(=O)N[C@H](c1cc(C)ccc1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2)CC1)C(C)C
InChIKey: XHASNPJPTJYEPD-DFHRPNOPSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human MC3R
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 513.13, ALogP 4.6, HBA 4, HBD 2, PSA 64.68, QED 0.49
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3)CC2)c([C@@H](NC(=O)CCN)C(C)C)c1
InChIKey: SSCJBDJJWLFQLZ-ZBLYBZFDSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human MC3R
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 499.1, ALogP 4.34, HBA 4, HBD 2, PSA 78.67, QED 0.54
Compound (SMILES): CCCCC1=NC2(CCCC2)C(=O)N1Cc1cc(OC)c(OC)cc1Br
InChIKey: BLWBCYSXCOJFMJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman colorimetric assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 423.35, ALogP 4.71, HBA 4, HBD 0, PSA 51.13, QED 0.64
Compound (SMILES): CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1
InChIKey: ZAVGGNVFCVGTHW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman colorimetric assay
Measurement: IC50 = 149.2 nM (pChEMBL 6.829999923706055)
Descriptors: MW 329.4, ALogP 3.84, HBA 4, HBD 0, PSA 75.81, QED 0.59
Compound (SMILES): CCCCC1=NC2(CCCC2)C(=O)N1CCN1C(=O)c2ccccc2C1=O
InChIKey: MSFLLWRKYGCUSF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman colorimetric assay
Measurement: IC50 = 250.1 nM (pChEMBL 6.599999904632568)
Descriptors: MW 367.45, ALogP 3.03, HBA 4, HBD 0, PSA 70.05, QED 0.73
Compound (SMILES): CCCCC1=NC2(CCCC2)C(=O)N1Cc1cc2c(cc1C)OCO2
InChIKey: MPYRVOAJFAMHDI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman colorimetric assay
Measurement: IC50 = 212.4 nM (pChEMBL 6.670000076293945)
Descriptors: MW 342.44, ALogP 3.97, HBA 4, HBD 0, PSA 51.13, QED 0.81
Compound (SMILES): CCCCC1=NC2(CCCC2)C(=O)N1CC(=O)c1ccc(Cl)cc1
InChIKey: GMYZYXFDWJWXDK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman colorimetric assay
Measurement: IC50 = 279.6 nM (pChEMBL 6.550000190734863)
Descriptors: MW 346.86, ALogP 4.27, HBA 3, HBD 0, PSA 49.74, QED 0.72
Compound (SMILES): CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-n2nnnc2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIKey: QDFOCDSQMLOJPC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman colorimetric assay
Measurement: IC50 = 373.2 nM (pChEMBL 6.429999828338623)
Descriptors: MW 670.86, ALogP 8.96, HBA 6, HBD 0, PSA 76.27, QED 0.13
Compound (SMILES): CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(Br)cc1
InChIKey: NZQPLTFMMZVHAD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman colorimetric assay
Measurement: IC50 = 67.5 nM (pChEMBL 7.170000076293945)
Descriptors: MW 363.3, ALogP 4.69, HBA 2, HBD 0, PSA 32.67, QED 0.75
Compound (SMILES): C[C@H]1COc2c(C3(N)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
InChIKey: XAGMUUZPGZWTRP-ZETCQYMHSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.3, ALogP 1.74, HBA 5, HBD 2, PSA 94.55, QED 0.88
Compound (SMILES): CC(C)NCc1ccc(Nc2cc(-c3ccc(-c4ccc(O)cc4O)cc3)[nH]n2)cc1
InChIKey: MYHOUKHXSVKHBA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human LCK
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 414.51, ALogP 5.4, HBA 5, HBD 5, PSA 93.2, QED 0.28
Compound (SMILES): Cc1c(O)ccc2c(O)c(NC(=O)c3ccc4c(c3)CCC(C)(C)O4)c(=O)oc12
InChIKey: MWCZKKARWNYYQC-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 395.41, ALogP 3.87, HBA 6, HBD 3, PSA 109, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(-c3ccc(O)cc3O)cs2)cc1
InChIKey: GOBNGGDCRDDODL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 363.42, ALogP 2.61, HBA 7, HBD 4, PSA 125.54, QED 0.56
Compound (SMILES): COc1ccccc1Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1
InChIKey: XWZHIFXGDVIKDU-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50  66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 345.38, ALogP 3.54, HBA 5, HBD 3, PSA 95.86, QED 0.63
Compound (SMILES): C#Cc1ccc(C(=O)NCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc1
InChIKey: XENOVTACOQTPTE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine receptor D2 short expressed in CHO cell membranes
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 402.32, ALogP 3.53, HBA 3, HBD 1, PSA 35.58, QED 0.78
Compound (SMILES): O=C(NCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(C#Cc2ccccc2)cc1
InChIKey: UVSFXLJLPPIILC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine receptor D2 short expressed in CHO cell membranes
Measurement: Ki = 9900 nM (pChEMBL 5)
Descriptors: MW 478.42, ALogP 4.95, HBA 3, HBD 1, PSA 35.58, QED 0.53
Compound (SMILES): C#Cc1cccc(C(=O)NCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1
InChIKey: ZXMMZWMGSDPKNA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine receptor D2 short expressed in CHO cell membranes
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 402.32, ALogP 3.53, HBA 3, HBD 1, PSA 35.58, QED 0.78
Compound (SMILES): O=C(NCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc(C#Cc2ccccc2)c1
InChIKey: IDICUFRCUIOPKM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine receptor D2 short expressed in CHO cell membranes
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 478.42, ALogP 4.95, HBA 3, HBD 1, PSA 35.58, QED 0.53
Compound (SMILES): C#Cc1ccc(C(=O)NCCCCN2CCN(c3ccccc3OC)CC2)cc1
InChIKey: CQLNLMLQKSNCPW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine receptor D2 short expressed in CHO cell membranes
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 391.52, ALogP 3.01, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(C#Cc3ccccc3)cc2)CC1
InChIKey: GJRMDYLDWDRDIG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine receptor D2 short expressed in CHO cell membranes
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 467.61, ALogP 4.43, HBA 4, HBD 1, PSA 44.81, QED 0.39
Compound (SMILES): C#Cc1cccc(C(=O)NCCCCN2CCN(c3ccccc3OC)CC2)c1
InChIKey: CQBTYAKAEVDTHI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine receptor D2 short expressed in CHO cell membranes
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 391.52, ALogP 3.01, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cccc(C#Cc3ccccc3)c2)CC1
InChIKey: YTFBRHUULHGVDP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine receptor D2 short expressed in CHO cell membranes
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 467.61, ALogP 4.43, HBA 4, HBD 1, PSA 44.81, QED 0.39
Compound (SMILES): C#Cc1ccc(C(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc1
InChIKey: WOZSFGJKUOKIMV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine receptor D2 short expressed in CHO cell membranes
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 430.38, ALogP 4.31, HBA 3, HBD 1, PSA 35.58, QED 0.53
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(C#Cc2ccccc2)cc1
InChIKey: IZRFSGDNQRHHKW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine receptor D2 short expressed in CHO cell membranes
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 506.48, ALogP 5.73, HBA 3, HBD 1, PSA 35.58, QED 0.33
Compound (SMILES): C#Cc1cccc(C(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1
InChIKey: UTCVZDGBUSLXBQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine receptor D2 short expressed in CHO cell membranes
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 430.38, ALogP 4.31, HBA 3, HBD 1, PSA 35.58, QED 0.53
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc(C#Cc2ccccc2)c1
InChIKey: RFRIYEZLKPZDGU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine receptor D2 short expressed in CHO cell membranes
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 506.48, ALogP 5.73, HBA 3, HBD 1, PSA 35.58, QED 0.33
Compound (SMILES): COc1ccccc1N1CCN(CCCCCNC(=O)c2cccc(C#Cc3ccccc3)c2)CC1
InChIKey: UBFCDXVLKFOOGL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine receptor D2 short expressed in CHO cell membranes
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 481.64, ALogP 4.82, HBA 4, HBD 1, PSA 44.81, QED 0.35
Compound (SMILES): C#Cc1ccc(C(=O)NCCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc1
InChIKey: VMOFYGZGNSIHPR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine receptor D2 short expressed in CHO cell membranes
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 444.41, ALogP 4.7, HBA 3, HBD 1, PSA 35.58, QED 0.47
Compound (SMILES): C#Cc1cccc(C(=O)NCCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1
InChIKey: BHVASJSYMURYLK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine receptor D2 short expressed in CHO cell membranes
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 444.41, ALogP 4.7, HBA 3, HBD 1, PSA 35.58, QED 0.47
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc2[nH]c(=S)n(C3CCCC3)c2c1
InChIKey: RCZNQWQDJPJWMD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor expressed in A549 cells by HRE-tk luciferase assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 322.44, ALogP 4.69, HBA 4, HBD 1, PSA 49.44, QED 0.7
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: POZRVZJJTULAOH-LHZXLZLDSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.46, ALogP 4.22, HBA 3, HBD 1, PSA 46.26, QED 0.72
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl
InChIKey: RZTAMFZIAATZDJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.26, ALogP 3.96, HBA 5, HBD 1, PSA 64.63, QED 0.8
Compound (SMILES): CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)N[C@H]3CC[C@H](C)CC3)cc2)C1=O
InChIKey: WIGIZIANZCJQQY-RUCARUNLSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in fall armyworm sf9 cell plasma membrane vesicles assessed as reduction in vesicle-associated [3H]-taurocholate transport preincubated for 10 mins prior to ATP addition measured after 15 mins in presence of [3H]-taurocholate by topcount based membrane vesicle transport assay
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 490.63, ALogP 3.07, HBA 5, HBD 3, PSA 124.68, QED 0.54
Compound (SMILES): CCCCC[C@H](O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)O
InChIKey: IXAQOQZEOGMIQS-SSQFXEBMSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at ALX/FPR2 in human THP1 cells harboring NF-kB-Luc assessed as inhibition of LPS-induced NFkB signalling activation by measuring reduction in IL-12p70 secretion pretreated for 30 mins followed by LPS stimulation for 24 hrs by electrochemiluminescence assay
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 352.47, ALogP 3.13, HBA 4, HBD 4, PSA 97.99, QED 0.28
Compound (SMILES): CCC(=O)c1ccc(F)c([C@@H]2C[C@@H]2NC(=O)Nc2ccc(C#N)cn2)c1O
InChIKey: NKPHEWJJTGPRSL-OCCSQVGLSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 reverse transcriptase K103N mutant at 15 degC
Measurement: Kd = 0.997 nM (pChEMBL 9)
Descriptors: MW 368.37, ALogP 3.07, HBA 5, HBD 3, PSA 115.11, QED 0.7
Compound (SMILES): NNC(=O)c1cn2ccc3ccccc3c2n1
InChIKey: WSNWYZBDIKCPIG-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibition of Escherichia coli methionine aminopeptidase in presence of 100 uM Cobalt
Measurement: IC50 = 27800 nM (pChEMBL 4.559999942779541)
Descriptors: MW 226.24, ALogP 1.09, HBA 4, HBD 2, PSA 72.42, QED 0.37
Compound (SMILES): O=C(O)c1ccc(Oc2ccc(Cl)cc2Cl)c(O)c1
InChIKey: KUJXLYCFJYCPHN-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum ENR
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 299.11, ALogP 4.19, HBA 3, HBD 2, PSA 66.76, QED 0.89
Compound (SMILES): O=C(Nc1nnc[nH]1)c1c(Cl)ccc(Cl)c1Cl
InChIKey: KBDDCRNUQDKWIA-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to transthyretin at pH 4.4
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 291.52, ALogP 3.02, HBA 3, HBD 2, PSA 70.67, QED 0.84
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)Cc1ccccc1)C(=O)NCc1ccc(NC(=N)N)cc1
InChIKey: GIFIGLJPDYSYDF-KBXCAEBGSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 476.56, ALogP -0.41, HBA 6, HBD 7, PSA 186.5, QED 0.17
Compound (SMILES): N=C(N)NCCCC(NC(=O)OCc1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: IVGMDANEFALECQ-UHFFFAOYSA-N
Target: Kallikrein-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P20151
Assay: Inhibition of human recombinant KLK2 expressed in Escherichia coli using Bachem I-1295 as substrate preincubated for 15 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 496.5, ALogP 4.85, HBA 6, HBD 4, PSA 135.76, QED 0.12
Compound (SMILES): N=C(N)Nc1ccc(CC(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: CTDHLROQTKJDLK-UHFFFAOYSA-N
Target: Kallikrein-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P20151
Assay: Inhibition of human recombinant KLK2 expressed in Escherichia coli using Bachem I-1295 as substrate preincubated for 15 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 544.55, ALogP 6.14, HBA 6, HBD 4, PSA 135.76, QED 0.1
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O
InChIKey: MBZXDXZGPJKBRJ-WOYTXXSLSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at alphaVbeta6 in human HT-29 cells assessed as reduction in cell adhesion to fibronectin pre-incubated for 30 mins before fibronectin and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 646.66, ALogP -4.23, HBA 10, HBD 12, PSA 339.53, QED 0.03
Compound (SMILES): COC(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: MQQUIUGJIRPZPV-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 468.45, ALogP 4.57, HBA 6, HBD 4, PSA 135.76, QED 0.21
Compound (SMILES): CCOC(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: PIFJHAXQZFBLCQ-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 482.48, ALogP 4.96, HBA 6, HBD 4, PSA 135.76, QED 0.18
Compound (SMILES): CC(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: XNOVFNOSXDKSSL-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 452.45, ALogP 4.35, HBA 5, HBD 4, PSA 126.53, QED 0.22
Compound (SMILES): N=C(N)Nc1ccc(CC(NS(=O)(=O)Cc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: DPODTSKCKFJAHM-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 564.6, ALogP 5.33, HBA 6, HBD 4, PSA 143.6, QED 0.1
Compound (SMILES): N=C(N)Nc1ccc(CC(NS(=O)(=O)c2cccc3ccccc23)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: GCGJCPGMBVJZFF-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 600.64, ALogP 6.34, HBA 6, HBD 4, PSA 143.6, QED 0.08
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)NC(Cc2ccc(NC(=N)N)cc2)P(=O)(Oc2ccccc2)Oc2ccccc2)c(C(C)C)c1
InChIKey: YVHWUKVWERGOAZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 676.82, ALogP 8.56, HBA 6, HBD 4, PSA 143.6, QED 0.06
Compound (SMILES): CS(=O)(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: IBIDHFLEIDMKCW-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 488.51, ALogP 3.76, HBA 6, HBD 4, PSA 143.6, QED 0.19
Compound (SMILES): N=C(N)c1ccc(C(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: WYCVSPRVSFUVMA-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 515.51, ALogP 6.25, HBA 6, HBD 3, PSA 123.73, QED 0.13
Compound (SMILES): N=C(N)c1ccc(CC(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: PEPDBOTWGZBWKM-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 529.53, ALogP 6.12, HBA 6, HBD 3, PSA 123.73, QED 0.12
Compound (SMILES): N=C(N)c1ccc(CCC(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: MWBNFSUYTZMPST-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 543.56, ALogP 6.51, HBA 6, HBD 3, PSA 123.73, QED 0.11
Compound (SMILES): CC(=O)Nc1ccc(OP(=O)(Oc2ccc(NC(C)=O)cc2)C(Cc2ccc(NC(=N)N)cc2)NC(=O)OCc2ccccc2)cc1
InChIKey: DZZJIIDXFNEDSI-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 658.65, ALogP 6.05, HBA 8, HBD 6, PSA 193.96, QED 0.06
Compound (SMILES): COC(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccc(NC(C)=O)cc1)Oc1ccc(NC(C)=O)cc1
InChIKey: VYDDQNBUEWMIFT-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 582.55, ALogP 4.48, HBA 8, HBD 6, PSA 193.96, QED 0.11
Compound (SMILES): CC(=O)Nc1ccc(OP(=O)(Oc2ccc(NC(C)=O)cc2)C(Cc2ccc(NC(=N)N)cc2)NS(C)(=O)=O)cc1
InChIKey: BCHBHKJDHVVTJT-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 602.61, ALogP 3.68, HBA 8, HBD 6, PSA 201.8, QED 0.1
Compound (SMILES): Oc1ccc(-c2n[nH]c(=S)o2)cc1
InChIKey: NGBOFOYNPCHKQQ-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of thymidine phosphorylase (unknown origin)
Measurement: IC50 = 38240 nM (pChEMBL 4.420000076293945)
Descriptors: MW 194.22, ALogP 2.1, HBA 4, HBD 2, PSA 62.05, QED 0.68
Compound (SMILES): O=C1Nc2ccccc2CN1c1csc(-c2ccncc2)n1
InChIKey: BGNDQDYZQSRSAU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38 alpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.37, ALogP 3.76, HBA 4, HBD 1, PSA 58.12, QED 0.78
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)NO)C(=O)OC2
InChIKey: XUEGRBSFQYYISJ-RUDMXATFSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 expressed in Escherichia coli strain BL21(DE3) after 60 mins
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 335.36, ALogP 2.15, HBA 6, HBD 3, PSA 105.09, QED 0.32
Compound (SMILES): O=C(NC(c1ccccc1)c1cc(Cl)c2cccnc2c1O)c1cccnc1
InChIKey: QDYVWPBPZWJQMG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 389.84, ALogP 4.51, HBA 4, HBD 2, PSA 75.11, QED 0.54
Compound (SMILES): O=C1Nc2cc(F)ccc2CN1c1csc(-c2ccncc2)n1
InChIKey: QHNBDDABNDUESC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38 alpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.36, ALogP 3.9, HBA 4, HBD 1, PSA 58.12, QED 0.78
Compound (SMILES): O=C1OC(/C=C/c2ccc(Cl)cc2Cl)=N/C1=C\c1cccs1
InChIKey: CAPVTNLDQIEZNT-YFZWXOIXSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 350.23, ALogP 5.06, HBA 4, HBD 0, PSA 38.66, QED 0.57
Compound (SMILES): Cc1ccc(C2NC(C(=O)O)CS2)cc1
InChIKey: HTRWLFRKMUVNPG-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 223.3, ALogP 1.78, HBA 3, HBD 2, PSA 49.33, QED 0.8
Compound (SMILES): CCCCC1NC(C(=O)O)CS1
InChIKey: PLPKWDIJKMEYHO-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 189.28, ALogP 1.29, HBA 3, HBD 2, PSA 49.33, QED 0.7
Compound (SMILES): O=C(O)C1CSC(c2cccnc2)N1
InChIKey: FSNGLHIMQHWTNF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 210.26, ALogP 0.87, HBA 4, HBD 2, PSA 62.22, QED 0.76
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCN(c2ccc(OCCCN3CCCCC3)cc2)C(=O)C1
InChIKey: GXILWBIQFGWJQN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human recombinant adrenergic alpha 1A receptor expressed in Rat1 cells assessed as inhibition of phenylephrine-induced cellular calcium mobilization
Measurement: Ki < 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 439.53, ALogP 3.57, HBA 4, HBD 0, PSA 53.09, QED 0.62
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCN(c2ccc(OCCCN3CCCCC3)cc2)C(=O)C1.O=CO
InChIKey: RAGNKICHAZGMOB-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at human recombinant adrenergic alpha 1B receptor expressed in Rat1 cells assessed as inhibition of phenylephrine-induced cellular calcium mobilization
Measurement: Ki < 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 439.53, ALogP 3.57, HBA 4, HBD 0, PSA 53.09, QED 0.62
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccc(OCCCN4CCCCC4)cc3)C(=O)C2)cc1
InChIKey: JGPLBVWXJOJNGO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHOK1 cells
Measurement: IC50 < 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 499.63, ALogP 2.83, HBA 6, HBD 0, PSA 87.23, QED 0.52
Compound (SMILES): O=C1Nc2cc(CN3CCOCC3)ccc2CN1c1csc(-c2ccncc2)n1
InChIKey: KCGZOQMFGRRYKH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38 alpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.5, ALogP 3.59, HBA 6, HBD 1, PSA 70.59, QED 0.72
Compound (SMILES): CS(=O)(=O)c1cccc(C(=O)N2CCN(c3ccc(OCCCN4CCCCC4)cc3)C(=O)C2)c1.O=CO
InChIKey: DIQMIXLXBUWZKA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHOK1 cells
Measurement: IC50 < 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 499.63, ALogP 2.83, HBA 6, HBD 0, PSA 87.23, QED 0.52
Compound (SMILES): O=C(c1cc(F)cc(F)c1)N1CCN(c2ccc(OCCCN3CCCCC3)cc2)C(=O)C1.O=CO
InChIKey: ZOCDSDXGMIDSSE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHOK1 cells
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 457.52, ALogP 3.71, HBA 4, HBD 0, PSA 53.09, QED 0.6
Compound (SMILES): O=C(c1ccc(F)cc1F)N1CCN(c2ccc(OCCCN3CCCCC3)cc2)C(=O)C1.O=CO
InChIKey: HWRLDLIRHAWZST-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHOK1 cells
Measurement: IC50 < 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 457.52, ALogP 3.71, HBA 4, HBD 0, PSA 53.09, QED 0.6
Compound (SMILES): O=C(c1ccc(C(=O)N2CCN(c3ccc(OCCCN4CCCCC4)cc3)C(=O)C2)cc1)N1CCC1.O=CO
InChIKey: JWVDVKRDYUKSCG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHOK1 cells
Measurement: IC50 < 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 504.63, ALogP 3.28, HBA 5, HBD 0, PSA 73.4, QED 0.52
Compound (SMILES): O=C(c1ccncc1)N1CCN(c2ccc(OCCCN3CCCCC3)cc2)C(=O)C1.O=CO
InChIKey: NQEWRKQNDSWJNM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHOK1 cells
Measurement: IC50 < 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 422.53, ALogP 2.83, HBA 5, HBD 0, PSA 65.98, QED 0.64
Compound (SMILES): O=C(c1cnn2cccnc12)N1CCN(c2ccc(OCCCN3CCCCC3)cc2)C(=O)C1.O=CO
InChIKey: QUXZAXNZEZALDL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHOK1 cells
Measurement: IC50 < 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 462.55, ALogP 2.47, HBA 7, HBD 0, PSA 83.28, QED 0.5
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCN(c2ccc(OCCCN3CCCC3)cc2)C(=O)C1.O=CO
InChIKey: OXAGECQHLDNVCY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHOK1 cells
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 425.5, ALogP 3.18, HBA 4, HBD 0, PSA 53.09, QED 0.64
Compound (SMILES): N#Cc1ccc(C(=O)N2CCN(c3ccc(OCCCN4CCCC4)cc3)C(=O)C2)cc1.O=CO
InChIKey: XSOFCOCSPTUCJQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHOK1 cells
Measurement: IC50 < 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 432.52, ALogP 2.91, HBA 5, HBD 0, PSA 76.88, QED 0.63
Compound (SMILES): O=C(c1cc(F)cc(F)c1)N1CCN(c2ccc(OCCCN3CCCC3)cc2)C(=O)C1
InChIKey: NOBSINPJDRJYCC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHOK1 cells
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 443.49, ALogP 3.32, HBA 4, HBD 0, PSA 53.09, QED 0.62
Compound (SMILES): O=C(c1ccc(F)cc1F)N1CCN(c2ccc(OCCCN3CCCC3)cc2)C(=O)C1
InChIKey: DYKCULOUGOBIOM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHOK1 cells
Measurement: IC50 < 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 443.49, ALogP 3.32, HBA 4, HBD 0, PSA 53.09, QED 0.62
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCN(c2ccc(OCCCN3CCCCCC3)cc2)C(=O)C1.O=CO
InChIKey: DTTUPIQCRQKVGO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHOK1 cells
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 453.56, ALogP 3.96, HBA 4, HBD 0, PSA 53.09, QED 0.6
Compound (SMILES): N#Cc1ccc(C(=O)N2CCN(c3ccc(OCCCN4CCCCCC4)cc3)C(=O)C2)cc1.O=CO
InChIKey: KENVEDVQQZAGDU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHOK1 cells
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 460.58, ALogP 3.69, HBA 5, HBD 0, PSA 76.88, QED 0.59
Compound (SMILES): O=C(c1cc(F)cc(F)c1)N1CCN(c2ccc(OCCCN3CCCCCC3)cc2)C(=O)C1.O=CO
InChIKey: MMRPNJJCBOGWTP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHOK1 cells
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 471.55, ALogP 4.1, HBA 4, HBD 0, PSA 53.09, QED 0.57
Compound (SMILES): O=C(c1ccc(F)cc1F)N1CCN(c2ccc(OCCCN3CCCCCC3)cc2)C(=O)C1.O=CO
InChIKey: FOCPBTUUAJZSNL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHOK1 cells
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 471.55, ALogP 4.1, HBA 4, HBD 0, PSA 53.09, QED 0.57
Compound (SMILES): Cc1ccn2c(Nc3ccc(F)cc3)c(-c3ccccn3)nc2c1
InChIKey: LVQKVQKIAUNNEF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 318.36, ALogP 4.59, HBA 4, HBD 1, PSA 42.22, QED 0.6
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2=O)cc1.O=CO
InChIKey: JHRLWHBYMHILPR-FSRHSHDFSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human recombinant adrenergic alpha 1A receptor expressed in Rat1 cells assessed as inhibition of phenylephrine-induced cellular calcium mobilization
Measurement: Ki < 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 439.53, ALogP 3.57, HBA 4, HBD 0, PSA 53.09, QED 0.62
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(N2CCN(C(=O)c3ccc(C#N)cc3)CC2=O)cc1.O=CO
InChIKey: CXJWCTREHRSRNG-VEIFNGETSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human recombinant adrenergic alpha 1A receptor expressed in Rat1 cells assessed as inhibition of phenylephrine-induced cellular calcium mobilization
Measurement: Ki < 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 446.55, ALogP 3.3, HBA 5, HBD 0, PSA 76.88, QED 0.61
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(N2CCN(C(=O)c3cc(F)cc(F)c3)CC2=O)cc1.O=CO
InChIKey: JQJNQYUMEBRJKC-GMUIIQOCSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human recombinant adrenergic alpha 1A receptor expressed in Rat1 cells assessed as inhibition of phenylephrine-induced cellular calcium mobilization
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 457.52, ALogP 3.71, HBA 4, HBD 0, PSA 53.09, QED 0.6
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(N2CCN(C(=O)c3ccc(F)cc3F)CC2=O)cc1.O=CO
InChIKey: VPAXWNMEGKLSOJ-GMUIIQOCSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human recombinant adrenergic alpha 1A receptor expressed in Rat1 cells assessed as inhibition of phenylephrine-induced cellular calcium mobilization
Measurement: Ki < 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 457.52, ALogP 3.71, HBA 4, HBD 0, PSA 53.09, QED 0.6
Compound (SMILES): C[C@H]1CCCN1CCCOc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2=O)cc1.O=CO
InChIKey: JHRLWHBYMHILPR-FYZYNONXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHOK1 cells
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 439.53, ALogP 3.57, HBA 4, HBD 0, PSA 53.09, QED 0.62
Compound (SMILES): C[C@H]1CCCN1CCCOc1ccc(N2CCN(C(=O)c3ccc(C#N)cc3)CC2=O)cc1.O=CO
InChIKey: CXJWCTREHRSRNG-BDQAORGHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHOK1 cells
Measurement: IC50 < 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 446.55, ALogP 3.3, HBA 5, HBD 0, PSA 76.88, QED 0.61
Compound (SMILES): C[C@H]1CCCN1CCCOc1ccc(N2CCN(C(=O)c3cc(F)cc(F)c3)CC2=O)cc1.O=CO
InChIKey: JQJNQYUMEBRJKC-FERBBOLQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHOK1 cells
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 457.52, ALogP 3.71, HBA 4, HBD 0, PSA 53.09, QED 0.6
Compound (SMILES): C[C@H]1CCCN1CCCOc1ccc(N2CCN(C(=O)c3ccc(F)cc3F)CC2=O)cc1.O=CO
InChIKey: VPAXWNMEGKLSOJ-FERBBOLQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHOK1 cells
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 457.52, ALogP 3.71, HBA 4, HBD 0, PSA 53.09, QED 0.6
Compound (SMILES): Cc1nc2c(C(=O)NCCC(C)C)cnn2c(O)c1Cc1ccccc1F
InChIKey: ZRXHJPHGYAJOIF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 370.43, ALogP 3.25, HBA 5, HBD 2, PSA 79.52, QED 0.7
Compound (SMILES): CC(C)N1CCC(Oc2ccc(N3CCN(C(=O)c4ccc(C#N)cc4)CC3=O)cc2)CC1.O=CO
InChIKey: HLBPILNTTPELKS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHOK1 cells
Measurement: IC50 < 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 446.55, ALogP 3.3, HBA 5, HBD 0, PSA 76.88, QED 0.7
Compound (SMILES): CC(C)N1CCC(Oc2ccc(N3CCN(C(=O)c4cc(F)cc(F)c4)CC3=O)cc2)CC1.O=CO
InChIKey: BKLPUYQJSHHECO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHOK1 cells
Measurement: IC50 < 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 457.52, ALogP 3.71, HBA 4, HBD 0, PSA 53.09, QED 0.69
Compound (SMILES): CC(C)N1CCC(Oc2ccc(N3CCN(C(=O)c4ccc(F)cc4F)CC3=O)cc2)CC1.O=CO
InChIKey: KEQCAAQBOMIVCB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHOK1 cells
Measurement: IC50 < 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 457.52, ALogP 3.71, HBA 4, HBD 0, PSA 53.09, QED 0.69
Compound (SMILES): N#Cc1ccc(C(=O)N2CCN(c3ccc(OC4CCN(C5CCC5)CC4)cc3)C(=O)C2)cc1.O=CO
InChIKey: IBEQZETWFPHMMF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human recombinant adrenergic alpha 1A receptor expressed in Rat1 cells assessed as inhibition of phenylephrine-induced cellular calcium mobilization
Measurement: Ki < 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 458.56, ALogP 3.44, HBA 5, HBD 0, PSA 76.88, QED 0.69
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccc(OC4CCN(C5CCC5)CC4)cc3)C(=O)C2)cc1.O=CO
InChIKey: AFNIUHMJOXEVTF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHOK1 cells
Measurement: IC50 < 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 511.64, ALogP 2.97, HBA 6, HBD 0, PSA 87.23, QED 0.59
Compound (SMILES): O=C(c1cc(F)cc(F)c1)N1CCN(c2ccc(OC3CCN(C4CCC4)CC3)cc2)C(=O)C1.O=CO
InChIKey: HTCLEEXSMMUUES-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human recombinant adrenergic alpha 1A receptor expressed in Rat1 cells assessed as inhibition of phenylephrine-induced cellular calcium mobilization
Measurement: Ki < 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 469.53, ALogP 3.85, HBA 4, HBD 0, PSA 53.09, QED 0.67
Compound (SMILES): O=C(c1ccc(F)cc1F)N1CCN(c2ccc(OC3CCN(C4CCC4)CC3)cc2)C(=O)C1.O=CO
InChIKey: VDZPNNUVDOABNY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHOK1 cells
Measurement: IC50 < 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 469.53, ALogP 3.85, HBA 4, HBD 0, PSA 53.09, QED 0.67