lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
InChIKey: IFSDAJWBUCMOAH-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 415.43, ALogP 3.75, HBA 7, HBD 2, PSA 101.38, QED 0.45
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIKey: XWHQPBKSJATHQB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 506.54, ALogP 4.89, HBA 8, HBD 2, PSA 111.85, QED 0.35
Compound (SMILES): COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(CN(C)C)cc2)cc(OC)c1
InChIKey: HLAUOPORXZBGKY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 493.59, ALogP 4.25, HBA 8, HBD 2, PSA 105.68, QED 0.36
Compound (SMILES): CN(C)CC(=O)N[C@H]1CC[C@H](Nc2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: OBDDEQXAEVVWAT-QAQDUYKDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 529.6, ALogP 2.39, HBA 10, HBD 2, PSA 113.33, QED 0.45
Compound (SMILES): Cc1nc2ccccc2n1-c1nc(N2CCOCC2)c2oc(CN3CCN(C(C)(C)C(N)=O)CC3)cc2n1
InChIKey: JTXJODWPTYQWFN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 2.74 nM (pChEMBL 8.5600004196167)
Descriptors: MW 518.62, ALogP 2.09, HBA 10, HBD 1, PSA 118.78, QED 0.41
Compound (SMILES): CC1=CC(NC(=O)CCNC(=O)Nc2nc(C)c(-c3ccc(-n4cccn4)cc3)s2)=NC1
InChIKey: GDCLFZCJOSSQDX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta expressed in Rat-1 cells assessed as inhibition of AKT phosphorylation by ELISA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 449.54, ALogP 3.29, HBA 7, HBD 3, PSA 113.3, QED 0.54
Compound (SMILES): Cc1ccc(S(C)(=O)=O)c(-c2nc3cc(F)cc(F)c3c(N3CC(C)(C)c4ncc(N5CCOCC5)cc43)c2C)c1
InChIKey: UTGXNWZGHBVBBO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay : A PI3K Alphascreen assay (PerkinElmer, Waltham, Mass.) was used to measure the activity of a panel of four phosphoinositide 3-kinases: PI3Kα, PI3Kβ, PI3Kγ, and PI3Kδ. Enzyme reaction buffer was prepared using sterile water (Baxter, Deerfield, Ill.) and 50 mM Tris HCl pH 7, 14 mM MgCl2, 2 mM sodium cholate, and 100 mM NaCl. 2 mM DTT was added fresh the day of the experiment. The Alphascreen buffer was made using sterile water and 10 mM Tris HCl pH 7.5, 150 mM NaCl, 0.10% Tween 20, and 30 mM EDTA. 1 mM DTT was added fresh the day of the experiment. Compound source plates used for this assay were 384-well Greiner clear polypropylene plates containing test compounds at 5 mM and diluted 1:2 over 22 concentrations. Columns 23 and 24 contained only DMSO as these wells comprised the positive and negative controls, respectively. Source plates were replicated by transferring 0.5 uL per well into 384-well Optiplates (PerkinElmer, Waltham, Mass.).
Measurement: Ki = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 578.69, ALogP 5.86, HBA 7, HBD 0, PSA 75.63, QED 0.3
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(NCCS(C)(=O)=O)c1-c1ccccc1
InChIKey: UTIUYGXIWRQSMG-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) assessed as inhibition of AKT phosphorylation by cell-based HTRF assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 505.58, ALogP 3.91, HBA 9, HBD 3, PSA 146.68, QED 0.32
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2n1-c1ccccc1
InChIKey: UOKYCGVSKJAHTC-LBPRGKRZSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant full length N-terminal polyHis-tagged PI3K p110alpha/p85alpha (unknown origin) expressed in baculovirus infected Sf9 cells using PIP2 as substrate in presence of ATP incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 40400 nM (pChEMBL 4.389999866485596)
Descriptors: MW 373.4, ALogP 3.58, HBA 7, HBD 2, PSA 105.44, QED 0.57
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5cccc(C)c5c(=O)n4-c4ccccc4C)c4ncnc(N)c34)cc2s1
InChIKey: UHZBJJRBPXOONG-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 586.68, ALogP 5.61, HBA 10, HBD 2, PSA 133.61, QED 0.27
Compound (SMILES): Cc1cccc2cc(C(C)Nc3ncnc4[nH]cnc34)nc(OC3CCN(C)CC3)c12
InChIKey: FIANSBOCDIOYRY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 417.52, ALogP 3.86, HBA 7, HBD 2, PSA 91.85, QED 0.51
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc3c(c2)OC(F)(F)O3)S1
InChIKey: SRLVNYDXMUGOFI-XBXARRHUSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 285.23, ALogP 2.33, HBA 5, HBD 1, PSA 64.63, QED 0.8
Compound (SMILES): CN(C)C1CCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: FUFSMSPXQAGYLS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 476.65, ALogP 4.2, HBA 7, HBD 1, PSA 60.52, QED 0.47
Compound (SMILES): CC(C)c1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(OC3CN(C4CCS(=O)(=O)CC4)C3)n(C)c2n1
InChIKey: XRLOEZGWBZHADC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 580.72, ALogP 2.3, HBA 12, HBD 0, PSA 120.5, QED 0.34
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(OC3CN(C(=O)C(C)C)C3)n(C)c2n1
InChIKey: KDXGIMDDVFVVKU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as inhibition of CD69 production in B lymphocyte by immunoassay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 504.6, ALogP 2.35, HBA 10, HBD 0, PSA 103.43, QED 0.39
Compound (SMILES): COc1cc2c(cc1O)[C@@H](Cc1ccc(O)c(Oc3ccc(C[C@@H]4c5cc(OC)c(OC)cc5CCN4C)cc3)c1)N(C)CC2
InChIKey: BURJAQFYNVMZDV-FIRIVFDPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG stepped current expressed in HEK293 cells at + 20 mV holding potential by patch clamp assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 610.75, ALogP 6.46, HBA 8, HBD 2, PSA 83.86, QED 0.22
Compound (SMILES): O=C(c1cccc(Cl)c1Cl)N1CCn2c(nnc2-c2cnccn2)C1
InChIKey: AXQZZNUTSSFRSV-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of BzATP-induced Ca2+ flux after 30 mins by FLIPR assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 375.22, ALogP 2.7, HBA 6, HBD 0, PSA 76.8, QED 0.69
Compound (SMILES): O=C(c1cccc(C(F)(F)F)c1Cl)N1CCn2c(nnc2-c2cnccn2)C1
InChIKey: OWLJSSXNGFMYKM-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of BzATP-induced Ca2+ flux after 30 mins by FLIPR assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 408.77, ALogP 3.06, HBA 6, HBD 0, PSA 76.8, QED 0.65
Compound (SMILES): CN1C(=O)CC[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1F
InChIKey: FSTPGTUPFFEIFL-JTQLQIEISA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Displacement of [11C]GSK1482160 from human recombinant P2X7 receptor expressed in HEK293 cell membranes incubated for 30 mins by scintillation counting method based radioligand competitive binding assay
Measurement: IC50 = 152.6 nM (pChEMBL 6.820000171661377)
Descriptors: MW 318.27, ALogP 2.08, HBA 2, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): O=C(c1cccc(C(F)(F)F)c1Cl)N1CCn2c(nnc2-c2ccc(F)cc2)C1
InChIKey: CGXSPIMMMGDAPS-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of BzATP-induced Ca2+ flux after 30 mins by FLIPR assay
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 424.79, ALogP 4.41, HBA 4, HBD 0, PSA 51.02, QED 0.57
Compound (SMILES): O=C(c1cccc(C(F)(F)F)c1Cl)N1CCn2c(nnc2-c2ccccn2)C1
InChIKey: QFABBPVMYKHOQR-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of BzATP-induced Ca2+ flux after 30 mins by FLIPR assay
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 407.78, ALogP 3.67, HBA 5, HBD 0, PSA 63.91, QED 0.65
Compound (SMILES): O=C(NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1Br)c1cccs1
InChIKey: DLUFUVCAUGKHRL-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of human Aurora B expressed in insect sf21 cells using LRRLSLGLRRLSLGLRRLSLGLRRLSLG peptide as substrate measured for 30 mins
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 544.48, ALogP 4.9, HBA 7, HBD 4, PSA 111.28, QED 0.29
Compound (SMILES): Cc1cc(Cl)ccc1OC1CCN(C[C@H](O)CNC(=O)c2c[nH]c(=O)c3cc(S(C)(=O)=O)ccc23)CC1
InChIKey: FEIOPVQTLJUJBR-GOSISDBHSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [3H]-4-(2,4-dichloro-3-methylphenoxy)-l'-[4-(methylsulfonyl)benzoyl]-l,4'-bipiperidine from human recombinant CCR3 expressed in CHOK1 cells after 2 hrs by scintillation counting
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 548.06, ALogP 2.53, HBA 7, HBD 3, PSA 128.8, QED 0.4
Compound (SMILES): Cc1cc(Cl)ccc1OC1CCN(C[C@H](O)CNC(=O)c2c[nH]c(=O)c3ccc(S(C)(=O)=O)cc23)CC1
InChIKey: GJJRSPSNZFRQIQ-GOSISDBHSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [3H]-4-(2,4-dichloro-3-methylphenoxy)-l'-[4-(methylsulfonyl)benzoyl]-l,4'-bipiperidine from human recombinant CCR3 expressed in CHOK1 cells after 2 hrs by scintillation counting
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 548.06, ALogP 2.53, HBA 7, HBD 3, PSA 128.8, QED 0.4
Compound (SMILES): O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccc(F)cc12
InChIKey: RMQXJQUUIKBXMM-OAHLLOKOSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [3H]-4-(2,4-dichloro-3-methylphenoxy)-l'-[4-(methylsulfonyl)benzoyl]-l,4'-bipiperidine from human recombinant CCR3 expressed in CHOK1 cells after 2 hrs by scintillation counting
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 508.38, ALogP 3.61, HBA 5, HBD 3, PSA 94.66, QED 0.45
Compound (SMILES): O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)NCCO)ccc12
InChIKey: YEGSREZTMOWGTG-MRXNPFEDSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [3H]-4-(2,4-dichloro-3-methylphenoxy)-l'-[4-(methylsulfonyl)benzoyl]-l,4'-bipiperidine from human recombinant CCR3 expressed in CHOK1 cells after 2 hrs by scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 613.52, ALogP 1.74, HBA 8, HBD 5, PSA 161.06, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc2c(C(=O)NC[C@@H](O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1
InChIKey: MUPZZNZQFUCJBT-CQSZACIVSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [3H]-4-(2,4-dichloro-3-methylphenoxy)-l'-[4-(methylsulfonyl)benzoyl]-l,4'-bipiperidine from human recombinant CCR3 expressed in CHOK1 cells after 2 hrs by scintillation counting
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 569.47, ALogP 2.12, HBA 7, HBD 4, PSA 154.82, QED 0.32
Compound (SMILES): Cc1c(Cl)ccc(OC2CCN(C[C@H](O)CNC(=O)c3c[nH]c(=O)c4ccc(S(C)(=O)=O)cc34)CC2)c1Cl
InChIKey: YMYZSITWBGWUAF-MRXNPFEDSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [3H]-4-(2,4-dichloro-3-methylphenoxy)-l'-[4-(methylsulfonyl)benzoyl]-l,4'-bipiperidine from human recombinant CCR3 expressed in CHOK1 cells after 2 hrs by scintillation counting
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 582.51, ALogP 3.18, HBA 7, HBD 3, PSA 128.8, QED 0.37
Compound (SMILES): CNS(=O)(=O)c1ccc2c(C(=O)NC[C@@H](O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1
InChIKey: AMEQLQYPRVOFMB-OAHLLOKOSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [3H]-4-(2,4-dichloro-3-methylphenoxy)-l'-[4-(methylsulfonyl)benzoyl]-l,4'-bipiperidine from human recombinant CCR3 expressed in CHOK1 cells after 2 hrs by scintillation counting
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 583.49, ALogP 2.38, HBA 7, HBD 4, PSA 140.83, QED 0.3
Compound (SMILES): O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)NC3CC3)ccc12
InChIKey: DTYDZUZTWZDAGL-QGZVFWFLSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [3H]-4-(2,4-dichloro-3-methylphenoxy)-l'-[4-(methylsulfonyl)benzoyl]-l,4'-bipiperidine from human recombinant CCR3 expressed in CHOK1 cells after 2 hrs by scintillation counting
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 609.53, ALogP 2.91, HBA 7, HBD 4, PSA 140.83, QED 0.28
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2c(C(=O)NC[C@@H](O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1
InChIKey: JPDUMUHTXIBGHJ-MRXNPFEDSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [3H]-4-(2,4-dichloro-3-methylphenoxy)-l'-[4-(methylsulfonyl)benzoyl]-l,4'-bipiperidine from human recombinant CCR3 expressed in CHOK1 cells after 2 hrs by scintillation counting
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 597.52, ALogP 2.72, HBA 7, HBD 3, PSA 132.04, QED 0.35
Compound (SMILES): O=C(Nc1cnccn1)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: QHAJPNKPMOJDKH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH preincubated for 60 mins
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 423.9, ALogP 4.27, HBA 5, HBD 1, PSA 70.59, QED 0.66
Compound (SMILES): O=C(Nc1nn[nH]n1)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: JFFMSCZODNPVKB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH preincubated for 60 mins
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 413.87, ALogP 3, HBA 6, HBD 2, PSA 99.27, QED 0.67
Compound (SMILES): O=C(Nc1ccon1)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: DSAYICXCSHNPSS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH preincubated for 60 mins
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 412.88, ALogP 4.47, HBA 5, HBD 1, PSA 70.84, QED 0.67
Compound (SMILES): CN1CCN(Cc2cccc3c2ccn3S(=O)(=O)c2ccccc2Br)CC1
InChIKey: AGKMPGSBLMAGAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at recombinant human 5HT6 receptor expressed in CHO cells assessed as inhibition of 5HT-stimulated cAMP accumulation after 4 hrs by luciferase reporter gene assay
Measurement: IC50 = 135.1 nM (pChEMBL 6.869999885559082)
Descriptors: MW 448.39, ALogP 3.39, HBA 5, HBD 0, PSA 45.55, QED 0.61
Compound (SMILES): CN1CCN(Cc2cccc3c2ccn3S(=O)(=O)c2ccccc2)CC1
InChIKey: CULSPSVPJXBZMJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at recombinant human 5HT6 receptor expressed in CHO cells assessed as inhibition of 5HT-stimulated cAMP accumulation after 4 hrs by luciferase reporter gene assay
Measurement: IC50 = 233.5 nM (pChEMBL 6.630000114440918)
Descriptors: MW 369.49, ALogP 2.63, HBA 5, HBD 0, PSA 45.55, QED 0.71
Compound (SMILES): OCC(O)[C@H]1NC[C@H](O)[C@@H]1O
InChIKey: RVNSAAIWCWTCTJ-CEZCPVKQSA-N
Target: Beta-glucosidase A (SINGLE PROTEIN), Caldicellulosiruptor saccharolyticus
UniProt: P10482
Assay: Inhibitory activity towards Beta-Glucosidase from Caldocellum saccharol
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.3
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3cc(C(=O)NC(C)C)[nH]c23)cc1
InChIKey: WGABQSVUYBMTBW-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of PYK2 after 2hrs by fluorescence polarization assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 472.59, ALogP 5.74, HBA 4, HBD 4, PSA 103.84, QED 0.3
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3cc(C(=O)N(C)CCc4ccccn4)[nH]c23)cc1
InChIKey: AASJEUHBEWXQIG-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK after 2hrs by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 549.68, ALogP 6.31, HBA 5, HBD 3, PSA 107.94, QED 0.22
Compound (SMILES): CCOCCCNC(=O)c1cc2cccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c2[nH]1
InChIKey: JGLDTVOUIXAPKU-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK after 2hrs by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.65, ALogP 5.76, HBA 5, HBD 4, PSA 113.07, QED 0.21
Compound (SMILES): COc1ccc(-c2cc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)n[nH]2)nc1
InChIKey: XBOIUXFGJSZZAR-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK after 2hrs by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.53, ALogP 4.92, HBA 6, HBD 3, PSA 109.75, QED 0.4
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cc(-c3ccc4ncccc4c3)[nH]n2)cc1
InChIKey: KQLHECVWPJTIGF-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of PYK2 after 2hrs by fluorescence polarization assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 465.56, ALogP 6.06, HBA 5, HBD 3, PSA 100.52, QED 0.3
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cc(-c3ccc4nccnc4c3)[nH]n2)cc1
InChIKey: JQSJFFRJYAGFLL-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of PYK2 after 2hrs by fluorescence polarization assay
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 466.55, ALogP 5.46, HBA 6, HBD 3, PSA 113.41, QED 0.33
Compound (SMILES): CCCN1CCC(c2c[nH]c3cc(F)ccc23)CC1
InChIKey: LUENAZOOIPSKQU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]7-OH-DPAT from human high affinity Dopamine D2S receptor by competition binding assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 260.36, ALogP 3.9, HBA 1, HBD 1, PSA 19.03, QED 0.89
Compound (SMILES): CCCN1CCC(c2cn(C)c3cc(F)ccc23)CC1
InChIKey: SKSNWJPZQYVOQU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]7-OH-DPAT from human high affinity Dopamine D2S receptor by competition binding assay
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 274.38, ALogP 3.91, HBA 2, HBD 0, PSA 8.17, QED 0.82
Compound (SMILES): CCCN1CCC(c2cn(C)c3ccc(F)cc23)CC1
InChIKey: SJIZZMHCOVMIHM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]7-OH-DPAT from human high affinity Dopamine D2S receptor by competition binding assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 274.38, ALogP 3.91, HBA 2, HBD 0, PSA 8.17, QED 0.82
Compound (SMILES): CCCN1CCC(c2csc3ccccc23)CC1
InChIKey: LQMGVAPMSDGCMH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]7-OH-DPAT from human high affinity Dopamine D2S receptor by competition binding assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 259.42, ALogP 4.49, HBA 2, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CCCN1CCC(c2coc3ccccc23)CC1
InChIKey: RPDHXGXUGMGVAU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]7-OH-DPAT from human high affinity Dopamine D2S receptor by competition binding assay
Measurement: Ki = 803 nM (pChEMBL 6.090000152587891)
Descriptors: MW 243.35, ALogP 4.02, HBA 2, HBD 0, PSA 16.38, QED 0.81
Compound (SMILES): CCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: RUIFDUVNEYPMGO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]7-OH-DPAT from human high affinity Dopamine D2S receptor by competition binding assay
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 262.33, ALogP 3.56, HBA 3, HBD 0, PSA 29.27, QED 0.85
Compound (SMILES): CCCN1CCC(c2n[nH]c3ccccc23)CC1
InChIKey: FNZNOBSAZSOSGF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]7-OH-DPAT from human high affinity Dopamine D2S receptor by competition binding assay
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 243.35, ALogP 3.15, HBA 2, HBD 1, PSA 31.92, QED 0.9
Compound (SMILES): CCCN1CCC(n2ccc3ccccc32)CC1
InChIKey: GILILHAGYRMOAM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]7-OH-DPAT from human high affinity Dopamine D2S receptor by competition binding assay
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 242.37, ALogP 3.69, HBA 2, HBD 0, PSA 8.17, QED 0.8
Compound (SMILES): CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1
InChIKey: BTJHDQFIFDTGOW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A by CEREP assay
Measurement: Ki = 21570 nM (pChEMBL 4.670000076293945)
Descriptors: MW 293.8, ALogP 3.03, HBA 3, HBD 1, PSA 41.03, QED 0.94
Compound (SMILES): CCCN1CCC(n2c(=O)n(C)c3cc(Cl)ccc32)CC1
InChIKey: HABUIFJVLTUADB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human low affinity Dopamine D2S receptor by competition binding assay
Measurement: Ki = 2002 nM (pChEMBL 5.699999809265137)
Descriptors: MW 307.82, ALogP 3.04, HBA 4, HBD 0, PSA 30.17, QED 0.87
Compound (SMILES): CCCN1CCC(N2C(=O)C(=O)c3ccccc32)CC1
InChIKey: ZMHLLOSHNNKANA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human low affinity Dopamine D2S receptor by competition binding assay
Measurement: Ki = 12160 nM (pChEMBL 4.920000076293945)
Descriptors: MW 272.35, ALogP 2.09, HBA 3, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): CCCN1CCC(c2cccc3ccccc23)CC1
InChIKey: ZEXVYCCERKFSCL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]7-OH-DPAT from human high affinity Dopamine D2S receptor by competition binding assay
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 253.39, ALogP 4.43, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CCCN1CCC(c2ccc3ccccc3c2)CC1
InChIKey: JPFBKWSBTOFTQU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]7-OH-DPAT from human high affinity Dopamine D2S receptor by competition binding assay
Measurement: Ki = 1535 nM (pChEMBL 5.809999942779541)
Descriptors: MW 253.39, ALogP 4.43, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CCCN1CCC(c2cc3ccccc3s2)CC1
InChIKey: ZSFVXIXYHJMAHE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]7-OH-DPAT from human high affinity Dopamine D2S receptor by competition binding assay
Measurement: Ki = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 259.42, ALogP 4.49, HBA 2, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): Cc1nn(C)cc1-c1nc2c(N3CCN(Cc4ncon4)CC3)c(Cl)cnc2[nH]1
InChIKey: MGSYURQJRSJRFB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition Assays: Inhibition of CYP isozymes was determined using a mixture of probe substrates. The samples were incubated for 10 minutes followed by protein precipitation with methanol. The substrate metabolites in each sample were measured by LC/MS/MS using reverse-phase liquid chromatography and positive ion mode ESI with multiple reaction monitoring (MRM).
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 413.87, ALogP 2.03, HBA 9, HBD 1, PSA 104.79, QED 0.54
Compound (SMILES): Cc1nc(CN2CCN(c3c(Cl)cnc4[nH]c(-c5cn(C)nc5C)nc34)CC2)no1
InChIKey: ZYQKMYRXVHUATB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition Assays: Inhibition of CYP isozymes was determined using a mixture of probe substrates. The samples were incubated for 10 minutes followed by protein precipitation with methanol. The substrate metabolites in each sample were measured by LC/MS/MS using reverse-phase liquid chromatography and positive ion mode ESI with multiple reaction monitoring (MRM).
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 427.9, ALogP 2.33, HBA 9, HBD 1, PSA 104.79, QED 0.53
Compound (SMILES): Cc1nn(C)cc1-c1nc2c(N3CCN(Cc4ccc(Cl)cc4)CC3)c(Cl)cnc2[nH]1
InChIKey: AKJBLKUZXRMECW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition Assays: Inhibition of CYP isozymes was determined using a mixture of probe substrates. The samples were incubated for 10 minutes followed by protein precipitation with methanol. The substrate metabolites in each sample were measured by LC/MS/MS using reverse-phase liquid chromatography and positive ion mode ESI with multiple reaction monitoring (MRM).
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 456.38, ALogP 4.3, HBA 6, HBD 1, PSA 65.87, QED 0.5
Compound (SMILES): Cc1cc(CN2CCN(c3c(Cl)cnc4[nH]c(-c5cn(C)nc5C)nc34)CC2)no1
InChIKey: GOTODHLHVSBWDG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged human Aurora A kinase expressed in baculovirus system
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 426.91, ALogP 2.94, HBA 8, HBD 1, PSA 91.9, QED 0.54
Compound (SMILES): CCC(C)(C)CC[C@H](NC(=O)N1CCOCC1)C(=O)NC1(C#N)CCN(C)CC1
InChIKey: SYRVEVZSXHRXIX-KRWDZBQOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 407.56, ALogP 1.72, HBA 5, HBD 2, PSA 97.7, QED 0.67
Compound (SMILES): N#CC1(NC(=O)[C@H](CC2CCCCC2)NC(=O)N2CCOCC2)CC1
InChIKey: CJTVJJOGOYUWJE-HNNXBMFYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L using Z-Phe-Arg-AMC as substrate by fluorescence based assay
Measurement: Ki = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 348.45, ALogP 1.54, HBA 4, HBD 2, PSA 94.46, QED 0.79
Compound (SMILES): CCCC[C@@H](C#N)n1cc([C@@](C)(NC(=O)c2ccsc2)[C@H]2CC[C@H](C)CC2)nn1
InChIKey: GEOZVEILQGZHSF-FUOQNJDISA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 413.59, ALogP 5.07, HBA 6, HBD 1, PSA 83.6, QED 0.65
Compound (SMILES): CCCC[C@H](C#N)n1cc([C@@](C)(NC(=O)c2ccsc2)[C@H]2CC[C@H](C)CC2)nn1
InChIKey: GEOZVEILQGZHSF-KIQACKJLSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 413.59, ALogP 5.07, HBA 6, HBD 1, PSA 83.6, QED 0.65
Compound (SMILES): C[C@@H](C#N)n1cc([C@@](C)(NC(=O)c2ccsc2)[C@H]2CC[C@H](C)CC2)nn1
InChIKey: XAPJBRQABYEJOX-PWDMQXDWSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 371.51, ALogP 3.9, HBA 6, HBD 1, PSA 83.6, QED 0.86
Compound (SMILES): C[C@H](C#N)n1cc([C@@](C)(NC(=O)c2ccsc2)[C@H]2CC[C@H](C)CC2)nn1
InChIKey: XAPJBRQABYEJOX-UMHPPVOVSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 371.51, ALogP 3.9, HBA 6, HBD 1, PSA 83.6, QED 0.86
Compound (SMILES): C[C@@](NC(=O)c1ccsc1)(c1cn(CC#N)nn1)[C@H]1CC[C@H](C)CC1
InChIKey: MEHDKDKCBBBTSM-YEWWUXTCSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 357.48, ALogP 3.33, HBA 6, HBD 1, PSA 83.6, QED 0.89
Compound (SMILES): CC(C)(C#N)n1cc([C@@](C)(NC(=O)c2ccsc2)[C@H]2CC[C@H](C)CC2)nn1
InChIKey: RZXQRPPFIRFELC-UVFQYZLESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 385.54, ALogP 4.07, HBA 6, HBD 1, PSA 83.6, QED 0.84
Compound (SMILES): C[C@@](NC(=O)c1ccsc1)(c1cn(C2(C#N)CC2)nn1)[C@H]1CC[C@H](C)CC1
InChIKey: FPOLMOPYGFACGK-QOKNQOGYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 383.52, ALogP 3.82, HBA 6, HBD 1, PSA 83.6, QED 0.85
Compound (SMILES): C[C@@](NC(=O)c1ccsc1)(c1cn(C2(C#N)CC2)nn1)C1CCCCC1
InChIKey: GGFVYKISJPITRX-SFHVURJKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 369.49, ALogP 3.58, HBA 6, HBD 1, PSA 83.6, QED 0.87
Compound (SMILES): N#CC1(n2cc([C@@H](NC(=O)c3ccsc3)C3CCCCC3)nn2)CC1
InChIKey: INALDMSSMJKKKP-INIZCTEOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 355.47, ALogP 3.4, HBA 6, HBD 1, PSA 83.6, QED 0.89
Compound (SMILES): C#Cc1cc(CN2CCN(c3ccccc3OC)CC2)c2cccccc1-2
InChIKey: HNCOLMVXXZHGHT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 356.47, ALogP 4.1, HBA 3, HBD 0, PSA 15.71, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(C#Cc3ccccc3)c3cccccc2-3)CC1
InChIKey: KMVWYPYWHLOVLW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 432.57, ALogP 5.52, HBA 3, HBD 0, PSA 15.71, QED 0.39
Compound (SMILES): CCCC#Cc1cc(CN2CCN(c3ccccc3OC)CC2)c2cccccc1-2
InChIKey: RSTJJQONPRJAIE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 398.55, ALogP 5.27, HBA 3, HBD 0, PSA 15.71, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(CO)c3cccccc2-3)CC1
InChIKey: NUTCIQIPIDPFOT-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]URDE257 from human histamine H2 receptor expressed in insect Sf9 cell membrane preparation after 60 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 362.47, ALogP 3.61, HBA 4, HBD 1, PSA 35.94, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(C#N)c3cccccc2-3)CC1
InChIKey: LQGNDHYNCHVOGU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 357.46, ALogP 3.99, HBA 4, HBD 0, PSA 39.5, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(CN(C)C)c3cccccc2-3)CC1
InChIKey: HRHSURDPAJFNRA-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]URDE257 from human histamine H2 receptor expressed in insect Sf9 cell membrane preparation after 60 mins by scintillation counting analysis
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 389.54, ALogP 4.18, HBA 4, HBD 0, PSA 18.95, QED 0.63
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(CN3CCCCC3)c3cccccc2-3)CC1
InChIKey: IOFOPIMDJBEBFZ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]URDE257 from human histamine H2 receptor expressed in insect Sf9 cell membrane preparation after 60 mins by scintillation counting analysis
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 429.61, ALogP 5.11, HBA 4, HBD 0, PSA 18.95, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(CN3CCOCC3)c3cccccc2-3)CC1
InChIKey: RMDQSWIVOHIFNT-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]URDE257 from human histamine H2 receptor expressed in insect Sf9 cell membrane preparation after 60 mins by scintillation counting analysis
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 431.58, ALogP 3.95, HBA 5, HBD 0, PSA 28.18, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(CN3CCN(C)CC3)c3cccccc2-3)CC1
InChIKey: PLYQWXWXIUOYQJ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]URDE257 from human histamine H2 receptor expressed in insect Sf9 cell membrane preparation after 60 mins by scintillation counting analysis
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 444.62, ALogP 3.87, HBA 5, HBD 0, PSA 22.19, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(CN3CCN(c4ccccc4OC)CC3)c3cccccc2-3)CC1
InChIKey: HVGNYVOUQOKFLU-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]URDE257 from human histamine H2 receptor expressed in insect Sf9 cell membrane preparation after 60 mins by scintillation counting analysis
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 536.72, ALogP 5.45, HBA 6, HBD 0, PSA 31.42, QED 0.3
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(CN3CCN(c4ccc(Cl)cc4)CC3)c3cccccc2-3)CC1
InChIKey: VDCBDIRJDJYCIZ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]URDE257 from human histamine H2 receptor expressed in insect Sf9 cell membrane preparation after 60 mins by scintillation counting analysis
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 541.14, ALogP 6.1, HBA 5, HBD 0, PSA 22.19, QED 0.28
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc3cccccc2-3)CC1
InChIKey: MNVDCQLMHFFYCU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 332.45, ALogP 4.12, HBA 3, HBD 0, PSA 15.71, QED 0.71
Compound (SMILES): O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)N3CCC3)ccc12
InChIKey: NZFSPDVTABQASR-QGZVFWFLSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [3H]-4-(2,4-dichloro-3-methylphenoxy)-l'-[4-(methylsulfonyl)benzoyl]-l,4'-bipiperidine from human recombinant CCR3 expressed in CHOK1 cells after 2 hrs by scintillation counting
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 609.53, ALogP 2.86, HBA 7, HBD 3, PSA 132.04, QED 0.34
Compound (SMILES): CC1(O)CN(S(=O)(=O)c2ccc3c(C(=O)NC[C@@H](O)CN4CCC(Oc5ccc(Cl)c(Cl)c5)CC4)c[nH]c(=O)c3c2)C1
InChIKey: QQODNMGQNZBOAF-QGZVFWFLSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [3H]-4-(2,4-dichloro-3-methylphenoxy)-l'-[4-(methylsulfonyl)benzoyl]-l,4'-bipiperidine from human recombinant CCR3 expressed in CHOK1 cells after 2 hrs by scintillation counting
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 639.56, ALogP 2.22, HBA 8, HBD 4, PSA 152.27, QED 0.28
Compound (SMILES): O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2c(F)cccc12
InChIKey: SUYKBMCECCINPJ-CQSZACIVSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [3H]-4-(2,4-dichloro-3-methylphenoxy)-l'-[4-(methylsulfonyl)benzoyl]-l,4'-bipiperidine from human recombinant CCR3 expressed in CHOK1 cells after 2 hrs by scintillation counting
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 508.38, ALogP 3.61, HBA 5, HBD 3, PSA 94.66, QED 0.45
Compound (SMILES): Cc1cc(Cl)ccc1OC1CCN(C[C@H](O)CNC(=O)c2c[nH]c(=O)c3c(F)cccc23)CC1
InChIKey: GWVFJNPANMKQSY-QGZVFWFLSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [3H]-4-(2,4-dichloro-3-methylphenoxy)-l'-[4-(methylsulfonyl)benzoyl]-l,4'-bipiperidine from human recombinant CCR3 expressed in CHOK1 cells after 2 hrs by scintillation counting
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 487.96, ALogP 3.26, HBA 5, HBD 3, PSA 94.66, QED 0.48
Compound (SMILES): O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]nc1C(F)(F)F
InChIKey: IGYNNXYCDMNULT-LLVKDONJSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-pyrilamine from human recombinant H1 histamine receptor expressed in CHOK1 cells after 1 hr
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 481.3, ALogP 3.37, HBA 5, HBD 3, PSA 90.48, QED 0.56
Compound (SMILES): Cc1cc(Cl)ccc1OC1CCN(C[C@H](O)CNC(=O)c2c[nH]nc2C(F)(F)F)CC1
InChIKey: LSHDMKHXFDYKLP-CQSZACIVSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-pyrilamine from human recombinant H1 histamine receptor expressed in CHOK1 cells after 1 hr
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 460.88, ALogP 3.02, HBA 5, HBD 3, PSA 90.48, QED 0.59
Compound (SMILES): Cc1c(Cl)ccc(OC2CCN(C[C@H](O)CNC(=O)c3c[nH]nc3C(F)(F)F)CC2)c1Cl
InChIKey: IBTMKWBYOYIWBF-GFCCVEGCSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [3H]-4-(2,4-dichloro-3-methylphenoxy)-l'-[4-(methylsulfonyl)benzoyl]-l,4'-bipiperidine from human recombinant CCR3 expressed in CHOK1 cells after 2 hrs by scintillation counting
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 495.33, ALogP 3.68, HBA 5, HBD 3, PSA 90.48, QED 0.55
Compound (SMILES): O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]nc1C1CC1
InChIKey: NDXPOARUSJMOJN-CQSZACIVSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [3H]-4-(2,4-dichloro-3-methylphenoxy)-l'-[4-(methylsulfonyl)benzoyl]-l,4'-bipiperidine from human recombinant CCR3 expressed in CHOK1 cells after 2 hrs by scintillation counting
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 453.37, ALogP 3.23, HBA 5, HBD 3, PSA 90.48, QED 0.57
Compound (SMILES): O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)cc1C(F)(F)F
InChIKey: SKXJKSJHHFLVAP-GFCCVEGCSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-pyrilamine from human recombinant H1 histamine receptor expressed in CHOK1 cells after 1 hr
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 508.32, ALogP 3.33, HBA 5, HBD 3, PSA 94.66, QED 0.53
Compound (SMILES): Cc1cc(Cl)ccc1OC1CCN(C[C@H](O)CNC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1
InChIKey: ODKRBJGIPOQDPJ-OAHLLOKOSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-pyrilamine from human recombinant H1 histamine receptor expressed in CHOK1 cells after 1 hr
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 487.91, ALogP 2.99, HBA 5, HBD 3, PSA 94.66, QED 0.56
Compound (SMILES): Cc1c(Cl)ccc(OC2CCN(C[C@H](O)CNC(=O)c3c[nH]c(=O)cc3C(F)(F)F)CC2)c1Cl
InChIKey: DLONTNINHYMHFB-CYBMUJFWSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [3H]-4-(2,4-dichloro-3-methylphenoxy)-l'-[4-(methylsulfonyl)benzoyl]-l,4'-bipiperidine from human recombinant CCR3 expressed in CHOK1 cells after 2 hrs by scintillation counting
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 522.35, ALogP 3.64, HBA 5, HBD 3, PSA 94.66, QED 0.52
Compound (SMILES): Cn1cc(C(=O)NC[C@@H](O)CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)c(C(F)(F)F)cc1=O
InChIKey: FLTAIVXWWOKLBO-CYBMUJFWSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [3H]-4-(2,4-dichloro-3-methylphenoxy)-l'-[4-(methylsulfonyl)benzoyl]-l,4'-bipiperidine from human recombinant CCR3 expressed in CHOK1 cells after 2 hrs by scintillation counting
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 522.35, ALogP 3.35, HBA 6, HBD 2, PSA 83.8, QED 0.58
Compound (SMILES): O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccccc12
InChIKey: YSQQOGOBORIIMG-OAHLLOKOSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 490.39, ALogP 3.47, HBA 5, HBD 3, PSA 94.66, QED 0.47
Compound (SMILES): CS(=O)(=O)c1ccc2c(C(=O)NC[C@@H](O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1
InChIKey: YGYJEYXHZXOPGM-OAHLLOKOSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [3H]-4-(2,4-dichloro-3-methylphenoxy)-l'-[4-(methylsulfonyl)benzoyl]-l,4'-bipiperidine from human recombinant CCR3 expressed in CHOK1 cells after 2 hrs by scintillation counting
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 568.48, ALogP 2.87, HBA 7, HBD 3, PSA 128.8, QED 0.38
Compound (SMILES): Cc1c(Cl)ccc(OC2CCN(C[C@H](O)CNC(=O)c3c[nH]c(=O)c4cc(S(C)(=O)=O)ccc34)CC2)c1Cl
InChIKey: LQCZDIMQFUOGJG-MRXNPFEDSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [3H]-4-(2,4-dichloro-3-methylphenoxy)-l'-[4-(methylsulfonyl)benzoyl]-l,4'-bipiperidine from human recombinant CCR3 expressed in CHOK1 cells after 2 hrs by scintillation counting
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 582.51, ALogP 3.18, HBA 7, HBD 3, PSA 128.8, QED 0.37
Compound (SMILES): O=C1CC2N(CC3CC3)CCC34CC(=O)C1CC23Cc1ccc(O)cc14
InChIKey: WWZJATZYCGKHLQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig cerebellum
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 351.45, ALogP 2.61, HBA 4, HBD 1, PSA 57.61, QED 0.83
Compound (SMILES): O=C1CC23CCN(CC4CC4)C4CCC1CC42Cc1ccc(O)cc13
InChIKey: BQPOPACASUDVEO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig cerebellum
Measurement: Ki = 3.21 nM (pChEMBL 8.489999771118164)
Descriptors: MW 337.46, ALogP 3.43, HBA 3, HBD 1, PSA 40.54, QED 0.9
Compound (SMILES): O=C1CC23CCN(CC4CC4)C4C=CC1CC42Cc1ccc(O)cc13
InChIKey: YBGZJSFLDRPPQS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig cerebellum
Measurement: Ki = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 335.45, ALogP 3.21, HBA 3, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): O=C1CC23CCN(CC4CC4)C4C[C@@H](O)C1CC42Cc1ccc(O)cc13
InChIKey: LOXFETCCXNYJIL-UKNOQSLZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig cerebellum
Measurement: Ki = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 353.46, ALogP 2.4, HBA 4, HBD 2, PSA 60.77, QED 0.86
Compound (SMILES): O=C1CC23CCN(CC4CC4)C4C[C@H](O)C1CC42Cc1ccc(O)cc13
InChIKey: LOXFETCCXNYJIL-JSCXXUSDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig cerebellum
Measurement: Ki = 70.7 nM (pChEMBL 7.150000095367432)
Descriptors: MW 353.46, ALogP 2.4, HBA 4, HBD 2, PSA 60.77, QED 0.86