lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3ccc(Cl)c(Cl)c3)s1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: MQFVMWBVJNBDJG-CIBWYJFOSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat brain
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 463.86, ALogP 7.5, HBA 3, HBD 0, PSA 16.13, QED 0.4
Compound (SMILES): COc1ccc(-c2cnc([C@H]3[C@@H](c4ccc(Cl)cc4)C[C@@H]4CC[C@H]3N4C)s2)cc1OC
InChIKey: MRPLQNITIUKVEG-SMOZNVCYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat brain
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 455.02, ALogP 6.21, HBA 5, HBD 0, PSA 34.59, QED 0.46
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2ncc(-c4ccc(F)cc4)s2)N3C)cc1
InChIKey: IWJUZLMNKAYNPQ-GNXKAVGDSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat brain
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 392.54, ALogP 5.99, HBA 3, HBD 0, PSA 16.13, QED 0.54
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2ncc(-c4ccc(Cl)cc4)s2)N3C)cc1
InChIKey: CACJYDSRIOGEJW-GNXKAVGDSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat brain
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 409, ALogP 6.51, HBA 3, HBD 0, PSA 16.13, QED 0.49
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2ncc(-c4ccc(Br)cc4)s2)N3C)cc1
InChIKey: PCXXVJSJWKSKBZ-GNXKAVGDSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK cells after 90 mins
Measurement: Ki = 4240 nM (pChEMBL 5.369999885559082)
Descriptors: MW 453.45, ALogP 6.61, HBA 3, HBD 0, PSA 16.13, QED 0.44
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2ncc(-c4cccc(Br)c4)s2)N3C)cc1
InChIKey: PZHJZKURLFYNOX-GNXKAVGDSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat brain
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 453.45, ALogP 6.61, HBA 3, HBD 0, PSA 16.13, QED 0.44
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2ncc(-c4ccc([N+](=O)[O-])cc4)s2)N3C)cc1
InChIKey: JERGWFJDGWCPDJ-GNXKAVGDSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat brain
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 419.55, ALogP 5.76, HBA 5, HBD 0, PSA 59.27, QED 0.4
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2ncc(-c4cccc([N+](=O)[O-])c4)s2)N3C)cc1
InChIKey: UYCWPYLNAMMOLO-NQAVQENRSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat brain
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 419.55, ALogP 5.76, HBA 5, HBD 0, PSA 59.27, QED 0.4
Compound (SMILES): O=C1C(=O)N(Cc2ccc(Br)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: WXJHOKNCTBSTEM-FQEVSTJZSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of human recombinant caspase 6
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 555.45, ALogP 4.41, HBA 5, HBD 0, PSA 83.99, QED 0.4
Compound (SMILES): O=C1C(=O)N(Cc2ccc(O)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)cc21
InChIKey: OCRBUZYTFNEEGD-SFHVURJKSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of human recombinant caspase 6
Measurement: IC50 = 9550 nM (pChEMBL 5.019999980926514)
Descriptors: MW 493.54, ALogP 2.75, HBA 7, HBD 1, PSA 117.11, QED 0.5
Compound (SMILES): O=C1C(=O)N(Cc2ccc(Br)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)cc21
InChIKey: ZUPAARUJOOKFLI-IBGZPJMESA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of human recombinant caspase 6
Measurement: IC50 = 5025 nM (pChEMBL 5.300000190734863)
Descriptors: MW 556.44, ALogP 3.81, HBA 6, HBD 0, PSA 96.88, QED 0.41
Compound (SMILES): N#CC(C#N)=C1C(=O)Nc2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: QPUCXRHTRZYTHM-INIZCTEOSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of human recombinant caspase 6
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 434.48, ALogP 2.67, HBA 6, HBD 1, PSA 123.29, QED 0.57
Compound (SMILES): CN1C(=O)C(=C(C#N)C#N)c2cc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)ccc21
InChIKey: AOMIEFGRQXLEGT-KRWDZBQOSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of human recombinant caspase 6
Measurement: IC50 = 698 nM (pChEMBL 6.159999847412109)
Descriptors: MW 448.5, ALogP 2.7, HBA 6, HBD 0, PSA 114.5, QED 0.51
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: CNRQFHSEEJMLKI-QHCPKHFHSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of human recombinant caspase 6
Measurement: IC50 = 918 nM (pChEMBL 6.039999961853027)
Descriptors: MW 524.6, ALogP 4.27, HBA 6, HBD 0, PSA 114.5, QED 0.34
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccc(O)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: RJRPHOZHPSJWDG-QFIPXVFZSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of human recombinant caspase 6
Measurement: IC50 = 744 nM (pChEMBL 6.130000114440918)
Descriptors: MW 540.6, ALogP 3.97, HBA 7, HBD 1, PSA 134.73, QED 0.35
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccc(Br)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: XQVKFBHLQLXESM-QHCPKHFHSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of human recombinant caspase 6
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 603.5, ALogP 5.03, HBA 6, HBD 0, PSA 114.5, QED 0.28
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)cc21
InChIKey: ZETOPGLMQYFZNJ-QFIPXVFZSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of human recombinant caspase 6
Measurement: IC50 = 823 nM (pChEMBL 6.079999923706055)
Descriptors: MW 525.59, ALogP 3.66, HBA 7, HBD 0, PSA 127.39, QED 0.34
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccc(O)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)cc21
InChIKey: SGCCOMRNSQLMBS-NRFANRHFSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of human recombinant caspase 6
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 541.59, ALogP 3.37, HBA 8, HBD 1, PSA 147.62, QED 0.35
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccc(Br)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)cc21
InChIKey: SUOKKLHLOJQAFP-QFIPXVFZSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of human recombinant caspase 6
Measurement: IC50 = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 604.49, ALogP 4.42, HBA 7, HBD 0, PSA 127.39, QED 0.29
Compound (SMILES): COc1ccc(CN2C(=O)C(=C(C#N)C#N)c3cc(S(=O)(=O)N4CCC[C@H]4COc4cccnc4)ccc32)cc1
InChIKey: GCMPIGBMARKLRF-QFIPXVFZSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of human recombinant caspase 6
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 555.62, ALogP 3.67, HBA 8, HBD 0, PSA 136.62, QED 0.3
Compound (SMILES): COc1ccc(-c2cnc([C@H]3[C@@H](c4ccc(C)cc4)C[C@@H]4CC[C@H]3N4C)s2)cc1
InChIKey: LAVPLSGMUSPWHO-BQUSRXHISA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat brain
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 404.58, ALogP 5.86, HBA 4, HBD 0, PSA 25.36, QED 0.54
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2ncc(-c4ccc(Cl)c(Cl)c4)s2)N3C)cc1
InChIKey: FOMAEAAMXSBAJG-LANGDILFSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat brain
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 443.44, ALogP 7.16, HBA 3, HBD 0, PSA 16.13, QED 0.43
Compound (SMILES): Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)cccc2[nH]c1=O
InChIKey: ODCJPRNNQFZRPV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 399.33, ALogP 3.77, HBA 6, HBD 2, PSA 106.78, QED 0.54
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H]1CP(=O)(O)O
InChIKey: RACNCOSUCJNQDH-UCORVYFPSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Agonist activity at mGlu6 receptor expressed in HEK 293 cells assessed as effect on inositol phosphate production
Measurement: EC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 195.11, ALogP -1.03, HBA 3, HBD 4, PSA 120.85, QED 0.43
Compound (SMILES): N[C@@]1(C(=O)O)C[C@@H]1CP(=O)(O)O
InChIKey: RACNCOSUCJNQDH-WUJLRWPWSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist activity at mGlu8 receptor expressed in HEK 293 cells assessed as effect on inositol phosphate production
Measurement: EC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 195.11, ALogP -1.03, HBA 3, HBD 4, PSA 120.85, QED 0.43
Compound (SMILES): Cc1cc(-c2ccccc2)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChIKey: ZUMICAGHFTUJTI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of YES
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 425.54, ALogP 5.22, HBA 6, HBD 1, PSA 63.17, QED 0.44
Compound (SMILES): Cc1cc(-c2c(Cl)cccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChIKey: OTTCBLPTHPBEEX-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of active N-terminal His6-tagged human recombinant EphB4 (amino acids 561 to end) using poly(glu4tyr) substrate incubated for 60 mins by luciferase-based assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 494.43, ALogP 6.53, HBA 6, HBD 1, PSA 63.17, QED 0.32
Compound (SMILES): Cc1cc(-c2ccccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChIKey: NYEBJLYZEHKODB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl-T315I mutant
Measurement: Ki = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 459.98, ALogP 5.87, HBA 6, HBD 1, PSA 63.17, QED 0.37
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nnc2c1
InChIKey: DYHVAHJSHIYCLL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant Yes using PTK2 peptide substrate incubated for 60 mins by luciferase-based assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 516.67, ALogP 4.73, HBA 7, HBD 2, PSA 100.11, QED 0.35
Compound (SMILES): Cc1cc(-c2c(O)cccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc12
InChIKey: WQACVRFKZIYHIM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl-T315I mutant
Measurement: Ki = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 539.06, ALogP 4.48, HBA 8, HBD 3, PSA 120.34, QED 0.3
Compound (SMILES): Cc1cc(-c2cc(N)ccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc12
InChIKey: FSHQMSATUUIMTE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl-T315I mutant
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 538.08, ALogP 4.35, HBA 8, HBD 3, PSA 126.13, QED 0.28
Compound (SMILES): Cc1cc2nc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nnc2cc1-c1c(C)cccc1C
InChIKey: BSJIKWAUGXTMRQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant Yes using PTK2 peptide substrate incubated for 60 mins by luciferase-based assay
Measurement: IC50 = 48.1 nM (pChEMBL 7.320000171661377)
Descriptors: MW 516.67, ALogP 4.73, HBA 7, HBD 2, PSA 100.11, QED 0.35
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccnc(OCCN4CCCC4)c3)nnc2c1
InChIKey: YHHHJKZCRBUOTD-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Luciferase-Based Assay: Recombinant human c-Src or Yes (28 ng/well, Panvera/Invitrogen, Madison Wis.), ATP (3 μM), a tyrosine kinase substrate (PTK2, 250 μM, Promega Corp., Madison Wis.), and test agents (at concentrations ranging from about 1 nM/l to about 100 μM/l), in the presence of Src kinase reaction buffer (Upstate USA, Lake Placid N.Y.). After reacting for about 90 minutes at room temperature, residual ATP was determined using a luciferase-based assay (KinaseGlo, Promega Corp.) as a measure of kinase activity.
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 454.58, ALogP 5.23, HBA 7, HBD 1, PSA 76.06, QED 0.41
Compound (SMILES): CC(=O)Nc1cc(-c2c(C)cccc2C)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChIKey: BCAHGWFHBBMPHP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant Yes using PTK2 peptide substrate incubated for 60 mins by luciferase-based assay
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 496.62, ALogP 5.49, HBA 7, HBD 2, PSA 92.27, QED 0.33
Compound (SMILES): CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@H](OS(=O)(=O)[O-])[C@H](C)CCC/C(C)=C/Cc1cc(O)ccc1O.[Na+]
InChIKey: MWESFEYZPAHLCJ-NHDYRKAGSA-M
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of recombinant Staphylococcus aureus ATCC 6538p sortase lacking the N-terminal membrane anchor domain expressed in Escherichia coli cells TOP10 using Dabcyl-QALPETGEE-Edans substrate measured after 1 hr by fluorescence S13 spectrophotometry
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 548.79, ALogP 7.77, HBA 5, HBD 3, PSA 104.06, QED 0.15
Compound (SMILES): CCc1ccc(NS(=O)(=O)c2ccc(F)cc2)c(C(=O)O)c1OC
InChIKey: GIQOHHPCEJVZLQ-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml HSA
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 353.37, ALogP 2.9, HBA 4, HBD 2, PSA 92.7, QED 0.83
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@@H](N)[C@H](C)c2c(C)cc(O)cc2C)CC1
InChIKey: PFMOTJNRKNDBQA-CLOONOSVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Antagonist activity at mu opioid receptor as inhibition of electrically stimulated guinea pig ileum contraction
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 437.58, ALogP 3.87, HBA 4, HBD 2, PSA 86.87, QED 0.72
Compound (SMILES): COc1cc(/C=C2/SC(=S)NC2=O)ccc1OCc1ccccc1
InChIKey: PNLIGOAITMKOBJ-MHWRWJLKSA-N
Target: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ45
Assay: Displacement of [3H]rosiglitazone from recombinant human C-terminal His-tagged MitoNEET cytosolic domain (32 to 108 residues) expressed in Escherichia coli BL21 by Cheng-Prusoff analysis
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 357.46, ALogP 3.76, HBA 5, HBD 1, PSA 47.56, QED 0.65
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)SC1=S
InChIKey: NELDZQRTYVKUHA-LFVJCYFKSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Activators of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489031, AID492946]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 505.62, ALogP 5.52, HBA 6, HBD 1, PSA 76.07, QED 0.29
Compound (SMILES): O=C(NCc1ccc(N2[C@@H]3CCC[C@H]2CC3)c(C(F)(F)F)c1)Nc1cccc2[nH]ncc12
InChIKey: DCSZKXVLNDMKDL-IYBDPMFKSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Binding affinity to peripheral benzodiazepine receptor
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 443.47, ALogP 5.42, HBA 3, HBD 3, PSA 73.05, QED 0.5
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(Cl)ccc1F
InChIKey: MUMFFVRFHUQYEC-LLVKDONJSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.78, ALogP 2.39, HBA 5, HBD 1, PSA 77.04, QED 0.79
Compound (SMILES): Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: WASNZPFVELUKFM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Concentration required to inhibit Cytochrome P450 2C9 in vitro by 50%
Measurement: IC50 < 18 nM (pChEMBL 7.744999885559082)
Descriptors: MW 460.93, ALogP 4.21, HBA 6, HBD 4, PSA 111.62, QED 0.3
Compound (SMILES): CN(C)Cc1cc(OCCCN2CCCCC2)ccc1Nc1ncnc2ccccc12
InChIKey: XKJWHIKEQTVYTN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity to rat histamine H3 receptor
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 419.57, ALogP 4.69, HBA 6, HBD 1, PSA 53.52, QED 0.51
Compound (SMILES): Cc1cc(-n2ccnc2)cc2nc(-c3c(NCc4ccccn4)cc[nH]c3=O)[nH]c12
InChIKey: GLTRPHMPCVLOJS-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in recombinant insect cells
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 397.44, ALogP 3.42, HBA 6, HBD 3, PSA 104.28, QED 0.42
Compound (SMILES): Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(N[C@H](CO)Cc4ccccc4)cc[nH]c3=O)nc12
InChIKey: QYHQSWFHKDOPJR-SFHVURJKSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in microsomes
Measurement: IC50 < 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 440.51, ALogP 3.43, HBA 6, HBD 4, PSA 111.62, QED 0.31
Compound (SMILES): Cc1cc(Br)cc2[nH]c(-c3c(N[C@H](CO)Cc4ccccc4)cc[nH]c3=O)nc12
InChIKey: HHYOQRDAWFAMAJ-INIZCTEOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in microsomes
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 453.34, ALogP 4, HBA 4, HBD 4, PSA 93.8, QED 0.36
Compound (SMILES): Cc1cc(-c2ccccc2)cc2[nH]c(-c3c(N[C@H](CO)Cc4ccccc4)cc[nH]c3=O)nc12
InChIKey: ULETZFIZUULMSQ-QFIPXVFZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in microsomes
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 450.54, ALogP 4.91, HBA 4, HBD 4, PSA 93.8, QED 0.28
Compound (SMILES): Cc1cc(-c2ccc(F)cc2)cc2[nH]c(-c3c(N[C@H](CO)Cc4ccccc4)cc[nH]c3=O)nc12
InChIKey: AKIQDXURYNYZSE-QFIPXVFZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in microsomes
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 468.53, ALogP 5.05, HBA 4, HBD 4, PSA 93.8, QED 0.27
Compound (SMILES): COc1ccc(-c2cc(C)c3nc(-c4c(N[C@H](CO)Cc5ccccc5)cc[nH]c4=O)[nH]c3c2)cc1
InChIKey: OIEZHHIBUVJWBU-QFIPXVFZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in microsomes
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 480.57, ALogP 4.92, HBA 5, HBD 4, PSA 103.03, QED 0.25
Compound (SMILES): Cc1cccc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: LOYHRPQPVDZCBA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in microsomes
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 394.86, ALogP 4.03, HBA 4, HBD 4, PSA 93.8, QED 0.41
Compound (SMILES): CNC(=O)c1cc(C)c2nc(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)[nH]c2c1
InChIKey: VNHSWSVUHFYHIZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in microsomes
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 451.91, ALogP 3.39, HBA 5, HBD 5, PSA 122.9, QED 0.31
Compound (SMILES): Cc1cc(C(=O)N(C)C)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: AENCTNCRKXVXOM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in microsomes
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 465.94, ALogP 3.73, HBA 5, HBD 4, PSA 114.11, QED 0.35
Compound (SMILES): Cc1cc(C(=O)NC2CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: UHIYZXSEOHGEBS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in microsomes
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 477.95, ALogP 3.92, HBA 5, HBD 5, PSA 122.9, QED 0.28
Compound (SMILES): Cc1cc(C(=O)NC2CCCC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: VOEZJKBTZPTQLU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in microsomes
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 506.01, ALogP 4.7, HBA 5, HBD 5, PSA 122.9, QED 0.25
Compound (SMILES): Cc1cc(C(=O)NC2CCCCC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: AMKPHWUXNDGLHA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in microsomes
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 520.03, ALogP 5.09, HBA 5, HBD 5, PSA 122.9, QED 0.23
Compound (SMILES): Cc1cc(C2=NCCN2C)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: DJXOQVPIGHGJIJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in microsomes
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 476.97, ALogP 3.72, HBA 6, HBD 4, PSA 109.4, QED 0.34
Compound (SMILES): Cc1cc(C2=NC(C)CN2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: QQDQTWDEUJPACU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in microsomes
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 476.97, ALogP 3.76, HBA 6, HBD 5, PSA 118.19, QED 0.29
Compound (SMILES): Cc1cc(C2=NC(C)(C)CN2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: IQSICYGTAPFFKF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in microsomes
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 491, ALogP 4.15, HBA 6, HBD 5, PSA 118.19, QED 0.28
Compound (SMILES): Cc1cc(C2=NCCCN2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: OPICGPYWGONRDP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in microsomes
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 476.97, ALogP 3.77, HBA 6, HBD 5, PSA 118.19, QED 0.29
Compound (SMILES): CNC(=N)c1cc(C)c2nc(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)[nH]c2c1
InChIKey: WGPYWDLNUPWWNN-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in recombinant insect cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 450.93, ALogP 3.57, HBA 5, HBD 6, PSA 129.68, QED 0.2
Compound (SMILES): O=C(N/N=C/c1c(O)ccc2ccccc12)c1ccncc1
InChIKey: WQSHHAVECQJKLX-YBFXNURJSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase 3'-processing activity using 5'-end 32P-labeled linear oligonucleotide as substrate preincubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.31, ALogP 2.7, HBA 4, HBD 2, PSA 74.58, QED 0.58
Compound (SMILES): NC(=S)N/N=C/c1ncccc1N
InChIKey: XMYKNCNAZKMVQN-NYYWCZLTSA-N
Target: Ribonucleoside-diphosphate reductase subunit M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31350
Assay: Inhibition of human RRM2 expressed in Escherichia coli BL21-codon plus(DE3) using [14C]-ADP as substrate after 3 mins by liquid scintillation counting method
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 195.25, ALogP -0.17, HBA 4, HBD 3, PSA 89.32, QED 0.35
Compound (SMILES): Cc1cnc(-c2cc(C)c3nc(-c4c(NCC(O)c5cccc(Cl)c5)cc[nH]c4=O)[nH]c3c2)[nH]1
InChIKey: ZTSJUQOBFLZJMJ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in recombinant insect cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 474.95, ALogP 4.72, HBA 5, HBD 5, PSA 122.48, QED 0.24
Compound (SMILES): CNC(=O)c1cc(-c2ccc(F)cc2)cc(-c2ccc(S(C)(=O)=O)cc2)c1N
InChIKey: PEAZARIFDFJHCX-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKKbeta using GST-IkappaBalpha as substrate
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 398.46, ALogP 3.51, HBA 4, HBD 2, PSA 89.26, QED 0.66
Compound (SMILES): CNC(=O)c1cc(-c2ccc(F)cc2)cc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)c1N
InChIKey: UZFISAOOMRYRDS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 453.54, ALogP 3.89, HBA 4, HBD 2, PSA 92.5, QED 0.57
Compound (SMILES): NC(=O)c1cc(-c2ccc(F)cc2)ccc1N
InChIKey: DGBJOLUYPDVPFN-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of human recombinant FLAG-IKKepsilon by TR-FRET assay
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 230.24, ALogP 2.17, HBA 2, HBD 2, PSA 69.11, QED 0.78
Compound (SMILES): NC(=O)c1cc(-c2ccc(F)cc2)cc(-c2ccncc2)c1N
InChIKey: INRJBVLMKPWSHK-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of human recombinant FLAG-IKKepsilon by TR-FRET assay
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 307.33, ALogP 3.24, HBA 3, HBD 2, PSA 82, QED 0.73
Compound (SMILES): NC(=O)c1cc(-c2ccc(F)cc2)cc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)c1N
InChIKey: BCCAUXVIGOFAIG-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of human recombinant FLAG-IKKepsilon by TR-FRET assay
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 439.51, ALogP 3.63, HBA 4, HBD 2, PSA 106.49, QED 0.59
Compound (SMILES): OCc1cc([C@@H](O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-VWLOTQADSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): NC(=O)c1cc(-c2ccc(F)cc2)cc(-c2ccc(S(N)(=O)=O)cc2)c1N
InChIKey: JQFFORXNDDEBAU-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of human recombinant GST-IKKalpha by TR-FRET assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 385.42, ALogP 2.49, HBA 4, HBD 3, PSA 129.27, QED 0.6
Compound (SMILES): NC(=O)c1cc(-c2ccc(Cl)cc2)cc(-c2ccc(S(N)(=O)=O)cc2)c1N
InChIKey: XJLFMRGTLRIXDT-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of human recombinant FLAG-IKKepsilon by TR-FRET assay
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 401.88, ALogP 3, HBA 4, HBD 3, PSA 129.27, QED 0.58
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cc(-c3ccc(Cl)cc3)cc(C(N)=O)c2N)cc1
InChIKey: KPNVJRNAVPIVGU-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of human recombinant FLAG-IKKepsilon by TR-FRET assay
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 415.9, ALogP 3.73, HBA 4, HBD 3, PSA 115.28, QED 0.55
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cc(-c3ccccc3)cc(C(N)=O)c2N)cc1
InChIKey: WGNQUKSMRNUEGI-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of human recombinant FLAG-IKKepsilon by TR-FRET assay
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 381.46, ALogP 3.07, HBA 4, HBD 3, PSA 115.28, QED 0.59
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)cc(-c2ccc(S(N)(=O)=O)cc2)c1N
InChIKey: IVJPEEHVYKDQEO-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of human recombinant FLAG-IKKepsilon by TR-FRET assay
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 367.43, ALogP 2.35, HBA 4, HBD 3, PSA 129.27, QED 0.61
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)cc(-c2cccc(S(N)(=O)=O)c2)c1N
InChIKey: QQEMQQIAVWZRQK-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of human recombinant FLAG-IKKepsilon by TR-FRET assay
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 367.43, ALogP 2.35, HBA 4, HBD 3, PSA 129.27, QED 0.61
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)cc(-c2ccc(CS(N)(=O)=O)cc2)c1N
InChIKey: SNZXBPCCTHLEJR-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of human recombinant FLAG-IKKepsilon by TR-FRET assay
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 381.46, ALogP 2.49, HBA 4, HBD 3, PSA 129.27, QED 0.59
Compound (SMILES): CN(C)c1cccc(-c2cc(-c3ccccc3)cc(C(N)=O)c2N)c1
InChIKey: BECURVMRNVRADE-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of human recombinant FLAG-IKKepsilon by TR-FRET assay
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 331.42, ALogP 3.77, HBA 3, HBD 2, PSA 72.35, QED 0.71
Compound (SMILES): NC(=O)c1cc(-c2ccncc2)cc(-c2ccccc2)c1N
InChIKey: KDDJEKWJEFRYAO-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of human recombinant FLAG-IKKepsilon by TR-FRET assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 289.34, ALogP 3.1, HBA 3, HBD 2, PSA 82, QED 0.73
Compound (SMILES): NC(=O)c1cc(-c2ccncc2)cc(-c2ccc(S(N)(=O)=O)cc2)c1N
InChIKey: WMGRMDGUJMSYTC-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of human recombinant FLAG-IKKepsilon by TR-FRET assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 368.42, ALogP 1.74, HBA 5, HBD 3, PSA 142.16, QED 0.6
Compound (SMILES): COc1c(C(N)=O)cc(-c2ccccc2)cc1-c1ccncc1
InChIKey: UIVOITGPXIFTGD-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKKbeta using GST-IkappaBalpha as substrate
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 304.35, ALogP 3.52, HBA 3, HBD 1, PSA 65.21, QED 0.8
Compound (SMILES): COc1c(C(N)=O)cc(-c2ccc(Cl)cc2)cc1-c1ccc(S(N)(=O)=O)cc1
InChIKey: PGMGCWOOCLJXIF-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 29062.8 nM (pChEMBL 4.539999961853027)
Descriptors: MW 416.89, ALogP 3.43, HBA 4, HBD 2, PSA 112.48, QED 0.66
Compound (SMILES): Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: KKTYZYHUPKXLPL-RIQJEONASA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of Plasmodium falciparum plasmepsin-1
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 631.8, ALogP 3.23, HBA 7, HBD 4, PSA 128.2, QED 0.27
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(-c5cccnc5)cnc(N)c34)cc2)c1
InChIKey: FFQLXAQWHRYUNK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 451.56, ALogP 6.56, HBA 5, HBD 3, PSA 92.93, QED 0.29
Compound (SMILES): Nc1ccc(-c2csc3ccnc(N)c23)cc1
InChIKey: RSUCBZJSTXEGSF-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK12
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 241.32, ALogP 3.13, HBA 4, HBD 2, PSA 64.93, QED 0.64
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3csc4ccnc(N)c34)cc2)c1
InChIKey: GMYYMEOGFRKSFS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIAA1811
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 374.47, ALogP 5.5, HBA 4, HBD 3, PSA 80.04, QED 0.44
Compound (SMILES): NC(=O)c1cc(-c2ccc(Cl)cc2)cc(-c2ccc(S(N)(=O)=O)cc2)c1O
InChIKey: FBYCEOKGACAURW-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of human recombinant FLAG-IKKepsilon by TR-FRET assay
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 402.86, ALogP 3.13, HBA 4, HBD 3, PSA 123.48, QED 0.62
Compound (SMILES): Nc1nccc2scc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12
InChIKey: RIUZPIBUSOHUKF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK3
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 378.43, ALogP 5.33, HBA 4, HBD 3, PSA 80.04, QED 0.45
Compound (SMILES): Nc1nccc2scc(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)c12
InChIKey: UWDBNTXEKYRMSG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK3
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 394.89, ALogP 5.84, HBA 4, HBD 3, PSA 80.04, QED 0.41
Compound (SMILES): CNS(=O)(=O)c1ccc(-c2cc(-c3ccccc3)cc(C(N)=O)c2O)cc1
InChIKey: OAQMKPUPUMKMQK-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of human recombinant FLAG-IKKepsilon by TR-FRET assay
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 382.44, ALogP 2.73, HBA 4, HBD 3, PSA 109.49, QED 0.63
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(-c2cc(-c3ccncc3)cc(C(N)=O)c2O)cc1
InChIKey: LJXXHNWVEAZKJI-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of human recombinant FLAG-IKKepsilon by TR-FRET assay
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 397.46, ALogP 2.47, HBA 5, HBD 2, PSA 113.59, QED 0.69
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(-c5ccccc5)cnc(N)c34)cc2)c1
InChIKey: MGVHMJGTUMNGFV-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B using 1 mM ATP by HTRF assay
Measurement: IC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 450.57, ALogP 7.16, HBA 4, HBD 3, PSA 80.04, QED 0.27
Compound (SMILES): CN(C)CCCNNS(=O)(=O)c1ccc(-c2cc(-c3ccccc3)cc(C(N)=O)c2N)cc1
InChIKey: CVJJJUPEAZNFFZ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of human recombinant FLAG-IKKepsilon by TR-FRET assay
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 467.6, ALogP 2.44, HBA 6, HBD 4, PSA 130.55, QED 0.21
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)cc(-c2ccc(S(=O)(=O)NNCCCN3CCOCC3)cc2)c1N
InChIKey: AKUBPEQKDJJOIP-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of human recombinant FLAG-IKKepsilon by TR-FRET assay
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 509.63, ALogP 2.21, HBA 7, HBD 4, PSA 139.78, QED 0.19
Compound (SMILES): NCCNNS(=O)(=O)c1ccc(-c2cc(-c3ccccc3)cc(C(N)=O)c2N)cc1
InChIKey: NNJUNDLQIUBFIU-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of human recombinant FLAG-IKKepsilon by TR-FRET assay
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 425.51, ALogP 1.44, HBA 6, HBD 5, PSA 153.33, QED 0.21
Compound (SMILES): COCCCNNS(=O)(=O)c1ccc(-c2cc(-c3ccccc3)cc(C(N)=O)c2N)cc1
InChIKey: JLXHKQDBDWGYJH-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of human recombinant FLAG-IKKepsilon by TR-FRET assay
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 454.55, ALogP 2.52, HBA 6, HBD 4, PSA 136.54, QED 0.21
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)cc(-c2ccc(S(=O)(=O)NNC3CC3)cc2)c1N
InChIKey: JNAMQZFFAKBSSX-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of human recombinant FLAG-IKKepsilon by TR-FRET assay
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 422.51, ALogP 2.65, HBA 5, HBD 4, PSA 127.31, QED 0.34
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)cc(-c2ccc(S(=O)(=O)NNCCN3CCCC3)cc2)c1N
InChIKey: FMIIOKMEEXTVQD-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of human recombinant FLAG-IKKepsilon by TR-FRET assay
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 479.61, ALogP 2.58, HBA 6, HBD 4, PSA 130.55, QED 0.21
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(F)cc(C(F)(F)F)c2)CC[C@@H](N2CC[C@]3(C=Cc4ccccc43)[C@@H](C)C2)C1
InChIKey: BWWUOZUJVUFGJV-KAXVLVORSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of chemotaxis in human MCP1 monocytes
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 528.63, ALogP 6.96, HBA 2, HBD 1, PSA 32.34, QED 0.43
Compound (SMILES): CC(C)C[C@]1(C(=O)NCc2cc(F)cc(C(F)(F)F)c2)CC[C@@H](N2CC[C@]3(C=Cc4ccccc43)[C@@H](C)C2)C1
InChIKey: NGECIXLOAVQTKQ-DUBVAAOESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of chemotaxis in human MCP1 monocytes
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 542.66, ALogP 7.35, HBA 2, HBD 1, PSA 32.34, QED 0.39
Compound (SMILES): C[C@H]1CN(C2CCC(CC3CCC3)(C(=O)NCc3cc(F)cc(C(F)(F)F)c3)C2)CC[C@]12C=Cc1ccccc12
InChIKey: CDCVHCPYWPPPPI-CXHPBZKSSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 I40L mutant expressed in CHO cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 554.67, ALogP 7.5, HBA 2, HBD 1, PSA 32.34, QED 0.38
Compound (SMILES): C[C@H]1CN([C@@H]2CC[C@@](C(=O)NCc3cc(F)cc(C(F)(F)F)c3)(C3CC3)C2)CC[C@]12C=Cc1ccccc12
InChIKey: RXHGFTDZRGDCPK-PATLUPQASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of chemotaxis in human MCP1 monocytes
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 526.62, ALogP 6.72, HBA 2, HBD 1, PSA 32.34, QED 0.44
Compound (SMILES): CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CNC3)cc1
InChIKey: XYRLMCYNIVWAAM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of radioligand from human recombinant 5HT6 receptor
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 330.45, ALogP 3.43, HBA 3, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CN(C)C3)cc1
InChIKey: UOXRATPLTLGJQF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of radioligand from human recombinant 5HT2A receptor
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 344.48, ALogP 3.78, HBA 3, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CNCC3)cc1
InChIKey: CDLTZBNPLAYVJT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of radioligand from human recombinant 5HT2A receptor
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 344.48, ALogP 3.48, HBA 3, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCNCC3)cc1
InChIKey: DFONPZSBELPUSI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of radioligand from human recombinant 5HT2A receptor
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 358.51, ALogP 3.52, HBA 3, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(C)CC3)cc1
InChIKey: GGAQZJOAVWSKSS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of radioligand from human recombinant 5HT2A receptor
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 372.53, ALogP 3.86, HBA 3, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): CN1CCc2ccc(NS(=O)(=O)c3ccc(-c4ccc(Cl)cc4)cc3)cc2CC1
InChIKey: FLVVAVLMHCUYGY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of radioligand from human recombinant 5HT2A receptor
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 426.97, ALogP 4.84, HBA 3, HBD 1, PSA 49.41, QED 0.65
Compound (SMILES): CN1CCc2ccc(NS(=O)(=O)c3ccc(-c4ccc(F)c(Cl)c4)cc3)cc2CC1
InChIKey: JYXPVNIIIHSWLZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of radioligand from human recombinant 5HT2A receptor
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 444.96, ALogP 4.98, HBA 3, HBD 1, PSA 49.41, QED 0.62
Compound (SMILES): CN1CCc2ccc(NS(=O)(=O)c3ccc(-c4ccc(C#N)cc4)cc3)cc2CC1
InChIKey: VFOQAVYBDYGMOW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of radioligand from human recombinant 5HT2A receptor
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 417.53, ALogP 4.06, HBA 4, HBD 1, PSA 73.2, QED 0.69
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2ccc3c(c2)CCN(C)CC3)ccc1-c1ccc(Cl)cc1
InChIKey: UAJYHPWCBGWDNL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of radioligand from human recombinant 5HT2A receptor
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 441, ALogP 5.15, HBA 3, HBD 1, PSA 49.41, QED 0.61
Compound (SMILES): CN1CCc2ccc(NS(=O)(=O)c3ccc(-c4ccc(Cl)cc4)s3)cc2CC1
InChIKey: UZYOEBMFBYDQJT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of radioligand from human recombinant 5HT2C receptor
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 433, ALogP 4.9, HBA 4, HBD 1, PSA 49.41, QED 0.64
Compound (SMILES): Cc1ccc(-c2ccc(S(=O)(=O)Nc3ccc4c(c3)CCN(C)CC4)cc2)s1
InChIKey: VXTBATODBHMPJK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of radioligand from human recombinant 5HT2A receptor
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 412.58, ALogP 4.55, HBA 4, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): Cc1noc(C)c1-c1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(C)CC3)cc1
InChIKey: UXCCYRSVXPBQMU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of radioligand from human recombinant 5HT2A receptor
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 411.53, ALogP 3.79, HBA 5, HBD 1, PSA 75.44, QED 0.71
Compound (SMILES): Cc1cc2c(cc1NS(=O)(=O)c1ccc(-c3ccc(Cl)cc3)cc1)CCN(C)CC2
InChIKey: YRLIAFPIEWQNDG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of radioligand from human recombinant 5HT2A receptor
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 441, ALogP 5.15, HBA 3, HBD 1, PSA 49.41, QED 0.61
Compound (SMILES): CC(C)c1cc2c(cc1NS(=O)(=O)c1ccc(-c3ccc(Cl)cc3)cc1)CCN(C)CC2
InChIKey: JCGVHNRXCIXGCT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of radioligand from human recombinant 5HT2A receptor
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 469.05, ALogP 5.96, HBA 3, HBD 1, PSA 49.41, QED 0.5
Compound (SMILES): CN1CCc2cc(Br)c(NS(=O)(=O)c3ccc(-c4ccc(Cl)cc4)cc3)cc2CC1
InChIKey: QKCWJUZPSFBAKW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of radioligand from human recombinant 5HT2C receptor
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 505.87, ALogP 5.6, HBA 3, HBD 1, PSA 49.41, QED 0.5
Compound (SMILES): CN1CCc2cc(Cl)c(NS(=O)(=O)c3ccc(-c4ccc(Cl)cc4)cc3)cc2CC1
InChIKey: CUDIFALFXGTJEV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of radioligand from human recombinant 5HT2A receptor
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 461.41, ALogP 5.49, HBA 3, HBD 1, PSA 49.41, QED 0.56
Compound (SMILES): COc1cc2c(cc1NS(=O)(=O)c1ccc(-c3ccc(Cl)cc3)cc1)CCN(C)CC2
InChIKey: ZVIRWXRCUVYDPI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of radioligand from human recombinant 5HT2A receptor
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 457, ALogP 4.85, HBA 4, HBD 1, PSA 58.64, QED 0.6
Compound (SMILES): O=C(OCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: YSSDLRQAOJLLFT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of Gamma-secretase
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 532.11, ALogP 4.94, HBA 5, HBD 0, PSA 70.16, QED 0.55
Compound (SMILES): CC(C)Oc1cc2c(cc1NS(=O)(=O)c1ccc(-c3ccc(Cl)cc3)cc1)CCN(C)CC2
InChIKey: HUBNPWLMVNJPBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of radioligand from human recombinant 5HT2A receptor
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 485.05, ALogP 5.63, HBA 4, HBD 1, PSA 58.64, QED 0.49