lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CCC(Cn2c(CC)nc3ccccc32)c2ccccc2)CC1
InChIKey: GJIXUOZRDMDHKV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Compound was evaluated for inhibitory activity against C-C chemokine receptor type 1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 595.74, ALogP 6.97, HBA 7, HBD 0, PSA 93.74, QED 0.09
Compound (SMILES): CCN(C(=O)OCc1ccccc1)C1CCN(CCC(C)(CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c2ccccc2)CC1
InChIKey: LUOBBLNPKHVPJK-ZCJFERALSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against C-C chemokine receptor type 1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 635.81, ALogP 6.1, HBA 5, HBD 2, PSA 97.98, QED 0.18
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1cnc2ccccc2c1
InChIKey: NNULNULBQFJNGI-DEOSSOPVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Beta-2 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 448.55, ALogP 3.3, HBA 6, HBD 3, PSA 104.21, QED 0.34
Compound (SMILES): C=CCN(C(=O)OCc1ccccc1)C1CCN(CCC(Cn2cnc3ccccc32)c2ccccc2)CC1
InChIKey: LMLXAFRSRSRFFX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Compound was evaluated for inhibitory activity against C-C chemokine receptor type 1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 522.69, ALogP 6.5, HBA 5, HBD 0, PSA 50.6, QED 0.21
Compound (SMILES): Cn1cc(/C=C2\C(=O)Nc3ccc(S(N)(=O)=O)cc32)c2ccccc21
InChIKey: MLKHXLFEYOOYEY-NVNXTCNLSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of GAL4 fused TrkA (unknown origin) expressed in PC12 cells transfected with pFA2-Elk plasmid and pFR-luciferase plasmid measured for 18 hrs by luciferase reporter gene assay
Measurement: IC50 = 36.7 nM (pChEMBL 7.429999828338623)
Descriptors: MW 353.4, ALogP 2.32, HBA 4, HBD 2, PSA 94.19, QED 0.69
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\C(=O)Nc3ccc(S(N)(=O)=O)cc31)cn2C
InChIKey: GNCKEUJKZQDWAH-APSNUPSMSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of GAL4 fused TrkA (unknown origin) expressed in PC12 cells transfected with pFA2-Elk plasmid and pFR-luciferase plasmid measured for 18 hrs by luciferase reporter gene assay
Measurement: IC50 = 13.06 nM (pChEMBL 7.880000114440918)
Descriptors: MW 383.43, ALogP 2.33, HBA 5, HBD 2, PSA 103.42, QED 0.68
Compound (SMILES): C[C@@H]1Cc2ccccc2N1C(=O)CN1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIKey: MHVPLSWUUSVXMG-QGZVFWFLSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards Dopamine type 4 receptor was determined by competitive displacement assays using [3H]-YM 09151 as the competitive ligand
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 417.48, ALogP 3.8, HBA 3, HBD 0, PSA 26.79, QED 0.76
Compound (SMILES): CCOC(=O)COc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC
InChIKey: YDMIFJZJSFJERI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against Dihydrofolate reductase of Escherichia coli
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 362.39, ALogP 1.19, HBA 9, HBD 2, PSA 131.81, QED 0.66
Compound (SMILES): CC(C)S(=O)(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: WKOPAYFSYFJLIR-SFHVURJKSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Beta-2 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 363.48, ALogP 2.1, HBA 5, HBD 3, PSA 91.32, QED 0.59
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1c1c(C)noc1CCc1cccc2ccccc12
InChIKey: QSQGMIGDWUEHHS-AZPGRJICSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Displacement of [3H](+)-PN200-110 binding to calcium channels in guinea pig cardiac membranes.
Measurement: Ki = 4.11 nM (pChEMBL 8.390000343322754)
Descriptors: MW 488.58, ALogP 6.12, HBA 7, HBD 1, PSA 94.15, QED 0.3
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2CC(COP(=O)(O)O)COP(=O)(O)O
InChIKey: GMCUIIHBWNOHIM-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor (unknown origin)
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 431.67, ALogP 0.36, HBA 9, HBD 5, PSA 189.15, QED 0.27
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(C(=O)C3CCCCC3)CC2)c1
InChIKey: ZPXYCOTYQCAIOD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibitory activity against coagulation factor X.
Measurement: Ki = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 575.74, ALogP 3.26, HBA 5, HBD 3, PSA 136.66, QED 0.28
Compound (SMILES): Cc1ccc(CN2CCN(CC(=O)N3c4ccccc4C[C@@H]3C)CC2)cc1
InChIKey: BKDQVRCFIJMWOR-IBGZPJMESA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards Dopamine type 4 receptor was determined by competitive displacement assays using [3H]-YM 09151 as the competitive ligand
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 363.5, ALogP 3.09, HBA 3, HBD 0, PSA 26.79, QED 0.84
Compound (SMILES): COc1ccc(CN2CCN(CC(=O)N3c4ccccc4C[C@H]3C)CC2)cc1
InChIKey: DSNCXRXGMZSRBV-GOSISDBHSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards Dopamine type 4 receptor was determined by competitive displacement assays using [3H]-YM 09151 as the competitive ligand
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 379.5, ALogP 2.79, HBA 4, HBD 0, PSA 36.02, QED 0.8
Compound (SMILES): C=CCN(C(=O)OCc1ccccc1)C1CCN(CCC(C)(c2ccccc2)C2Nc3ccccc3S(=O)(=O)N2)CC1
InChIKey: MJDPZVNLAHDUND-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity against C-C chemokine receptor type 5 stably expressed in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as the radioligand
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 588.77, ALogP 5.35, HBA 6, HBD 2, PSA 90.98, QED 0.31
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CN1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIKey: MHVPLSWUUSVXMG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human dopamine D4 receptor was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 417.48, ALogP 3.8, HBA 3, HBD 0, PSA 26.79, QED 0.76
Compound (SMILES): COc1cccc(-c2ccc(C)n2CC[C@@H]2C[C@@H](O)CC(=O)O2)c1
InChIKey: ZUJYBBIDWOTFNW-NVXWUHKLSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (COR) in rats
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 329.4, ALogP 2.93, HBA 5, HBD 1, PSA 60.69, QED 0.86
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1cccc(F)c1)Oc1ccc(Cl)cc1-3
InChIKey: DZFWFWPEYUKVES-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: The binding affinity measured using baculovirus-expressed hPR-A in sf21 cells.
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 405.9, ALogP 7.24, HBA 2, HBD 1, PSA 21.26, QED 0.46
Compound (SMILES): CNc1ncnc2c1ncn2CC(COP(=O)(O)O)COP(=O)(O)O
InChIKey: MDQIDHFIWVGBNJ-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor (unknown origin)
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 397.22, ALogP -0.3, HBA 9, HBD 5, PSA 189.15, QED 0.35
Compound (SMILES): CCCCCC(=O)N1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: CROIYCWSNRBUTI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibitory activity against coagulation factor X.
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 563.72, ALogP 3.26, HBA 5, HBD 3, PSA 136.66, QED 0.19
Compound (SMILES): CCN(C(=O)OCc1ccccc1)C1CCN(CCC(CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c2cccc(Cl)c2)CC1
InChIKey: UYRIKGJBKKNPSC-UEQQQCIWSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against C-C chemokine receptor type 1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 656.23, ALogP 6.58, HBA 5, HBD 2, PSA 97.98, QED 0.17
Compound (SMILES): CCN(C(=O)OCc1ccccc1)C1CCN(CCC(CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c2ccccc2)CC1
InChIKey: BQRVLHNYCPOZSY-VWERDZHISA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against C-C chemokine receptor type 1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 621.78, ALogP 5.93, HBA 5, HBD 2, PSA 97.98, QED 0.19
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIKey: WDZGGAFMGIOIQS-DHZHZOJOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using BCh iodide as substrate preincubated for 15 mins prior to substrate addition measured after 10 mins by Ellman's method
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 253.26, ALogP 3.49, HBA 3, HBD 0, PSA 60.21, QED 0.36
Compound (SMILES): O=C(/C=C/c1ccccc1[N+](=O)[O-])c1ccccc1
InChIKey: KTXHLWZQKQDFRF-ZHACJKMWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI cells assessed as inhibition of H2O2 production using kynuramine as substrate preincubated for 5 mins followed by substrate addition by Amplex Red reagent based fluorescence analysis
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 253.26, ALogP 3.49, HBA 3, HBD 0, PSA 60.21, QED 0.36
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2CCC(COP(=O)(O)O)COP(=O)(O)O
InChIKey: PNKXGOOONVKRHI-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: The compound was evaluated for antagonist activity against phospholipase C coupled P2Y purinoceptor 1 (P2Y1) of turkey erythrocytes
Measurement: EC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 445.69, ALogP 0.75, HBA 9, HBD 5, PSA 189.15, QED 0.25
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccccc2)nc2ccccn12
InChIKey: OQZYUTXRZKYDMY-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral-type benzodiazepine receptor of rat ovary membranes
Measurement: IC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 335.45, ALogP 4.19, HBA 3, HBD 0, PSA 37.61, QED 0.65
Compound (SMILES): COc1ccc2[nH]cc(/C=C3\C(=O)Nc4ccc(S(N)(=O)=O)cc43)c2c1
InChIKey: SDSZFWFNRRXLGU-UUASQNMZSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of GAL4 fused TrkA (unknown origin) expressed in PC12 cells transfected with pFA2-Elk plasmid and pFR-luciferase plasmid measured for 18 hrs by luciferase reporter gene assay
Measurement: IC50 = 102.57 nM (pChEMBL 6.989999771118164)
Descriptors: MW 369.4, ALogP 2.32, HBA 4, HBD 3, PSA 114.28, QED 0.61
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: MIJYXULNPSFWEK-GTOFXWBISA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06766
Assay: Inhibition of rat DNA polymerase beta in presence of BSA
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 456.71, ALogP 7.23, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(C=O)CC2)c1
InChIKey: CCIUEYWVRCQMRD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibitory activity against coagulation factor X.
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 493.59, ALogP 1.31, HBA 5, HBD 3, PSA 136.66, QED 0.25
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1cccc(C(F)(F)F)c1)Oc1ccc(Cl)cc1-3
InChIKey: YSWIPPWIWOBVFS-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: The binding affinity measured using baculovirus-expressed hPR-A in sf21 cells.
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 455.91, ALogP 8.12, HBA 2, HBD 1, PSA 21.26, QED 0.4
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc3ccccc23)CC1
InChIKey: SSYPATBDYOCKHJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibitory activity against coagulation factor X.
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 543.67, ALogP 1.12, HBA 6, HBD 3, PSA 153.73, QED 0.29
Compound (SMILES): Cc1ccc(C2CCCCC2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: PLAOFIRLJLTRNR-HZPDHXFCSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (COR) in rats
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 305.42, ALogP 3.3, HBA 4, HBD 1, PSA 51.46, QED 0.87
Compound (SMILES): Cc1ccc(-c2cccc3ccccc23)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: MVCRJKMSDFMOAD-QZTJIDSGSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (COR) in rats
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 349.43, ALogP 4.07, HBA 4, HBD 1, PSA 51.46, QED 0.72
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccccc2)cc1
InChIKey: XUFXKBJMCRJATM-FMIVXFBMSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using BCh iodide as substrate preincubated for 15 mins prior to substrate addition measured after 10 mins by Ellman's method
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 238.29, ALogP 3.59, HBA 2, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\C(=O)Nc3ccc(S(=O)(=O)N(C)C)cc31)cn2C
InChIKey: IUYOPWGGWWAKPE-NVMNQCDNSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of GAL4 fused TrkA (unknown origin) expressed in PC12 cells transfected with pFA2-Elk plasmid and pFR-luciferase plasmid measured for 18 hrs by luciferase reporter gene assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 411.48, ALogP 2.93, HBA 5, HBD 1, PSA 80.64, QED 0.67
Compound (SMILES): C=C[C@@H]1Cc2ccccc2N1C(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: UIRKAHAECJAUIH-OAQYLSRUSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards Dopamine type 4 receptor was determined by competitive displacement assays using [3H]-YM 09151 as the competitive ligand
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 395.93, ALogP 3.6, HBA 3, HBD 0, PSA 26.79, QED 0.72
Compound (SMILES): Cc1ccc(C)c(CN2CCN(CC(=O)N3c4ccccc4CC3C)CC2)c1
InChIKey: GAZDGUQLDXYUCF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human dopamine D4 receptor was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 377.53, ALogP 3.4, HBA 3, HBD 0, PSA 26.79, QED 0.82
Compound (SMILES): C[C@@H]1Cc2ccccc2N1C(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: WNIDJZPMTZKYGD-QGZVFWFLSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards Dopamine type 4 receptor was determined by competitive displacement assays using [3H]-YM 09151 as the competitive ligand
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 393.49, ALogP 2.51, HBA 5, HBD 0, PSA 45.25, QED 0.8
Compound (SMILES): C[C@@H]1Cc2ccccc2N1C(=O)CN1CCN(Cc2cc(F)c(Cl)cc2F)CC1
InChIKey: KNONQRYHXGQZPG-OAHLLOKOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards Dopamine type 4 receptor was determined by competitive displacement assays using [3H]-YM 09151 as the competitive ligand
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 419.9, ALogP 3.71, HBA 3, HBD 0, PSA 26.79, QED 0.71
Compound (SMILES): C=CCN(C(=O)OCc1ccccc1)C1CCN(CCC(C)(CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c2ccccc2)CC1
InChIKey: YSXFAOWWSOLDFZ-QQKHLPPFSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against C-C chemokine receptor type 1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 647.82, ALogP 6.27, HBA 5, HBD 2, PSA 97.98, QED 0.13
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(CCO)CC2)c1
InChIKey: SVQXGJDWUSQUPO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibitory activity against coagulation factor X.
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 509.63, ALogP 1.15, HBA 6, HBD 4, PSA 139.82, QED 0.25
Compound (SMILES): O=S(=O)(CCc1ccccc1)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: GNGKCZAXIBDMIT-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Beta-2 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 425.55, ALogP 2.93, HBA 5, HBD 3, PSA 91.32, QED 0.41
Compound (SMILES): Cc1ccc(-c2ccccc2O)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: HRJNORMWLOECJJ-ZIAGYGMSSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (COR) in rats
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 315.37, ALogP 2.63, HBA 5, HBD 2, PSA 71.69, QED 0.85
Compound (SMILES): COc1ccccc1-c1ccc(C)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: WQWAGILDBLSBQH-HUUCEWRRSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (COR) in rats
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 329.4, ALogP 2.93, HBA 5, HBD 1, PSA 60.69, QED 0.86
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CC1CCN(Cc2ccc(F)cc2)CC1
InChIKey: YZIQGQQLUDYLKK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human dopamine D4 receptor was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 366.48, ALogP 4.41, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccccc1)Oc1ccc(F)cc1-3
InChIKey: VXRLIUYZYDZKBE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: The binding affinity measured using baculovirus-expressed hPR-A in sf21 cells.
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 371.45, ALogP 6.58, HBA 2, HBD 1, PSA 21.26, QED 0.52
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1cn(C)c3ccc(OC)cc13)C(=O)N2
InChIKey: LAQJEWDIRFJSCE-IUXPMGMMSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against human Syk protein tyrosine kinase expressed in yeast Klyveromyces lactis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 397.46, ALogP 2.59, HBA 5, HBD 2, PSA 89.43, QED 0.66
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CC1CCN(Cc2cccc(F)c2)CC1
InChIKey: HELOJRWGEVUNRF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human dopamine D4 receptor was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 366.48, ALogP 4.41, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): CCCC(=O)N1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: DQNANQHFICTMEW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibitory activity against coagulation factor X.
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 535.67, ALogP 2.48, HBA 5, HBD 3, PSA 136.66, QED 0.29
Compound (SMILES): CC(C)Oc1ccccc1Cc1c(N)nc(SCCN2CCN(Cc3cccc(C(F)(F)F)c3)CC2)nc1N
InChIKey: PNMQOYSBCPEINH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Affinity for 5-hydroxytryptamine 2C receptor
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 560.69, ALogP 4.95, HBA 8, HBD 2, PSA 93.53, QED 0.27
Compound (SMILES): Cc1ccc(CN2CCN(CC(=O)N3c4ccccc4C[C@H]3C)CC2)cc1F
InChIKey: CKZRNAAKFUZSKI-GOSISDBHSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards Dopamine type 4 receptor was determined by competitive displacement assays using [3H]-YM 09151 as the competitive ligand
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 381.5, ALogP 3.23, HBA 3, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): O=C(O)CN1C(=O)[C@@H](NC(=O)[C@@H](S)Cc2ccccc2)CCCC12CCCC2
InChIKey: QPROPYDVVDTNLK-IRXDYDNUSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibitory activity against purified rat kidney neutral endopeptidase (NEP) using a fluorometric assay with dansyl-Gly-Phe-Arg as the substrate
Measurement: IC50 = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 404.53, ALogP 2.42, HBA 4, HBD 3, PSA 86.71, QED 0.64
Compound (SMILES): Cc1ccc(-c2cccc(C(F)(F)F)c2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: FDQMBHADFAULHR-HZPDHXFCSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (COR) in rats
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 367.37, ALogP 3.94, HBA 4, HBD 1, PSA 51.46, QED 0.83
Compound (SMILES): C=CCN(C(=O)OCc1ccccc1)C1CCN(CCC(C)(CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c2cccc(Cl)c2)CC1
InChIKey: DAVRJXPJVSQXKU-QQKHLPPFSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against C-C chemokine receptor type 1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 682.27, ALogP 6.92, HBA 5, HBD 2, PSA 97.98, QED 0.12
Compound (SMILES): C=CCN(C(=O)OCc1ccccc1)C1CCN(CCC(CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c2cccc(Cl)c2)CC1
InChIKey: NFDWHZURYHOESQ-LMZJGDDPSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against C-C chemokine receptor type 1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 668.24, ALogP 6.75, HBA 5, HBD 2, PSA 97.98, QED 0.12
Compound (SMILES): C[C@@H]1Cc2ccccc2N1C(=O)CN1CCN(Cc2ccc(F)c(F)c2Cl)CC1
InChIKey: FFNAGYPIICWACI-OAHLLOKOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards Dopamine type 4 receptor was determined by competitive displacement assays using [3H]-YM 09151 as the competitive ligand
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 419.9, ALogP 3.71, HBA 3, HBD 0, PSA 26.79, QED 0.71
Compound (SMILES): Cc1ccc2c(c1)CCN2C(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: IMIITABQEXKZPN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine Receptor D4 was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 383.92, ALogP 3.36, HBA 3, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(Cl)cc1N
InChIKey: GAZPWELASOLBPG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: In vitro binding affinity on cloned Norepinephrine transporter
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 292.84, ALogP 4.14, HBA 3, HBD 1, PSA 29.26, QED 0.86
Compound (SMILES): COc1ccc(Sc2ccccc2CN(C)C)c(N)c1
InChIKey: HYOCZQPMJUZYKD-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: In vitro binding affinity on cloned Norepinephrine transporter
Measurement: Ki = 1992 nM (pChEMBL 5.699999809265137)
Descriptors: MW 288.42, ALogP 3.49, HBA 4, HBD 1, PSA 38.49, QED 0.85
Compound (SMILES): CCCN1CCc2cc(F)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: TVIUJNLDORXPPC-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat brain corpus striatum membrane
Measurement: IC50 = 0.071 nM (pChEMBL 10.149999618530273)
Descriptors: MW 313.37, ALogP 3.77, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): CCCN1CCc2cc(Br)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: NZSGOEUDQMTJJY-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat brain corpus striatum membrane
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 374.28, ALogP 4.39, HBA 3, HBD 2, PSA 43.7, QED 0.77
Compound (SMILES): CCCN1CCc2cc(N)cc3c2[C@H]1Cc1ccc2c(c1-3)OCO2
InChIKey: RZOTXAGRCRSXDN-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat brain corpus striatum membrane
Measurement: IC50 = 704 nM (pChEMBL 6.150000095367432)
Descriptors: MW 322.41, ALogP 3.53, HBA 4, HBD 1, PSA 47.72, QED 0.86
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\C(=O)Nc3ccc(S(N)(=O)=O)cc31)cn2CCCCC(=O)O
InChIKey: BBSJLSSZMQQJCX-GRSHGNNSSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Effect on IgE/Fcepsilon RI triggered rat basophil cell (RBL-2H3) degranulation assessed by measuring the amount of 5-HT release
Measurement: EC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 469.52, ALogP 3.04, HBA 6, HBD 3, PSA 140.72, QED 0.34
Compound (SMILES): Cc1ccc(-c2ccc(O)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: NWLCBPATGSGBMW-HZPDHXFCSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (COR) in rats
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 315.37, ALogP 2.63, HBA 5, HBD 2, PSA 71.69, QED 0.85
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CN1CCN(Cc2cc(Cl)cc(Cl)c2)CC1
InChIKey: XKSRPDXBGYGWEX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human dopamine D4 receptor was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 418.37, ALogP 4.09, HBA 3, HBD 0, PSA 26.79, QED 0.75
Compound (SMILES): Cc1ccc(CN2CCN(CC(=O)N3c4ccccc4CC3C)CC2)cc1
InChIKey: BKDQVRCFIJMWOR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibitory concentration against dopamine receptor D2
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 363.5, ALogP 3.09, HBA 3, HBD 0, PSA 26.79, QED 0.84
Compound (SMILES): CC(C)c1ccc(Cl)cc1CN1CCN(CC(=O)N2c3ccccc3C[C@H]2C)CC1
InChIKey: RLNVMGFHVCHHTP-LJQANCHMSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards Dopamine type 4 receptor was determined by competitive displacement assays using [3H]-YM 09151 as the competitive ligand
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 426, ALogP 4.56, HBA 3, HBD 0, PSA 26.79, QED 0.7
Compound (SMILES): O=C(O)CN1C(=O)[C@@H](NC(=O)[C@@H](S)Cc2ccccc2)CCCC12CCC2
InChIKey: MZNROXFBCJXDPN-HOTGVXAUSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibitory activity against purified rat kidney neutral endopeptidase (NEP) using a fluorometric assay with dansyl-Gly-Phe-Arg as the substrate
Measurement: IC50 = 641 nM (pChEMBL 6.190000057220459)
Descriptors: MW 390.51, ALogP 2.03, HBA 4, HBD 3, PSA 86.71, QED 0.65
Compound (SMILES): CCOc1ccc(Cl)cc1CN1CCN(CC(=O)N2c3ccccc3C[C@H]2C)CC1
InChIKey: QSFIOZUTOJIBTH-GOSISDBHSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards Dopamine type 4 receptor was determined by competitive displacement assays using [3H]-YM 09151 as the competitive ligand
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 427.98, ALogP 3.83, HBA 4, HBD 0, PSA 36.02, QED 0.7
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](NS(C)(=O)=O)C(=O)O)cc1
InChIKey: DFSWOTWJGYLTOW-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Maximal reporter activity against human Peroxisome proliferator activated receptor gamma Gal4 chimeric in transiently transfected CV-1 cells by functional assay.
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 444.51, ALogP 2.82, HBA 6, HBD 2, PSA 118.73, QED 0.49
Compound (SMILES): COc1ccc(OC)c(CN2CCN(CC(=O)N3c4ccccc4C[C@H]3C)CC2)c1
InChIKey: CNSLJGGREUXDPB-GOSISDBHSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards Dopamine type 4 receptor was determined by competitive displacement assays using [3H]-YM 09151 as the competitive ligand
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 409.53, ALogP 2.8, HBA 5, HBD 0, PSA 45.25, QED 0.73
Compound (SMILES): COC(=O)[C@@H]1Cc2ccccc2N1C(=O)CN1CCN(Cc2ccc(C)cc2)CC1
InChIKey: UXFGATIIHSOJJZ-QFIPXVFZSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards Dopamine type 4 receptor was determined by competitive displacement assays using [3H]-YM 09151 as the competitive ligand
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 407.51, ALogP 2.24, HBA 5, HBD 0, PSA 53.09, QED 0.71
Compound (SMILES): CC[C@@H]1Cc2ccccc2N1C(=O)CN1CCN(Cc2ccc(C)cc2)CC1
InChIKey: LSAYTXKZGVXENK-JOCHJYFZSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards Dopamine type 4 receptor was determined by competitive displacement assays using [3H]-YM 09151 as the competitive ligand
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 377.53, ALogP 3.48, HBA 3, HBD 0, PSA 26.79, QED 0.8
Compound (SMILES): CC(C)c1ccc(-c2ccc(F)cc2)n1CC(C)[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: OMUIQGPGHFNSLA-SBCCGAISSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (COR) in rats
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 359.44, ALogP 4.12, HBA 4, HBD 1, PSA 51.46, QED 0.82
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](C(=O)O)n2cccc2)cc1
InChIKey: OCWDFPOKWYMLGH-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human Peroxisome proliferator activated receptor gamma using scintillation proximity assay
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 416.48, ALogP 4.94, HBA 5, HBD 1, PSA 77.49, QED 0.42
Compound (SMILES): CCc1ccc(CN2CCN(CC(=O)N3c4ccccc4CC3C)CC2)cc1
InChIKey: YIILQFFSXRRLJQ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human dopamine D4 receptor was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 377.53, ALogP 3.34, HBA 3, HBD 0, PSA 26.79, QED 0.8
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CN1CCN(Cc2ccc(F)cc2)CC1
InChIKey: MKNRXBPDERAOEB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human dopamine D4 receptor was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 367.47, ALogP 2.92, HBA 3, HBD 0, PSA 26.79, QED 0.83
Compound (SMILES): O=C(O)CN1C(=O)[C@@H](NC(=O)[C@@H](S)Cc2ccccc2)CCCC12CC2
InChIKey: BEWLTXGGFURBBP-GJZGRUSLSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibitory activity against purified rat kidney neutral endopeptidase (NEP) using a fluorometric assay with dansyl-Gly-Phe-Arg as the substrate
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 376.48, ALogP 1.64, HBA 4, HBD 3, PSA 86.71, QED 0.66
Compound (SMILES): COc1ccc(Cl)cc1CN1CCN(CC(=O)N2c3ccccc3C[C@H]2C)CC1
InChIKey: DRZUXCQSFDLIBG-QGZVFWFLSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards Dopamine type 4 receptor was determined by competitive displacement assays using [3H]-YM 09151 as the competitive ligand
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 413.95, ALogP 3.44, HBA 4, HBD 0, PSA 36.02, QED 0.75
Compound (SMILES): C[C@H]1CCC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C(=O)N1CC(=O)O
InChIKey: YABBNBJGWCCRTE-QEJZJMRPSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme isolated from rabbit lung extract.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 364.47, ALogP 1.5, HBA 4, HBD 3, PSA 86.71, QED 0.67
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3cocn3)cc2)c1C
InChIKey: BQEPLLPCPMRGBT-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of Human Endothelin B receptor expressed in CHO Cells.
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 395.44, ALogP 4.41, HBA 6, HBD 1, PSA 98.23, QED 0.54
Compound (SMILES): O=C(NCc1ccccc1)[C@@H]1Cc2ccccc2N1C(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: WNYJACXWJDHSMQ-MHZLTWQESA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards Dopamine type 4 receptor was determined by competitive displacement assays using [3H]-YM 09151 as the competitive ligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 503.05, ALogP 3.73, HBA 4, HBD 1, PSA 55.89, QED 0.53
Compound (SMILES): CC(C)C[C@@H](N=C(N)N)C(=O)NCC(=O)N1CCC(c2cc(-c3cccc(Cl)c3Cl)nn2C)CC1
InChIKey: DHPJTUMPCJVGTJ-LJQANCHMSA-N
Target: Interleukin-2 receptor subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: P01590
Assay: Effective concentration required against mouse Interleukin-2 alpha receptor
Measurement: EC50 ~ 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 522.48, ALogP 2.9, HBA 5, HBD 3, PSA 131.63, QED 0.36
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](C(=O)O)N2CCCC2)cc1
InChIKey: QOJDPFZBMAHWTN-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Maximal reporter activity against human Peroxisome proliferator activated receptor gamma Gal4 chimeric in transiently transfected CV-1 cells by functional assay.
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 420.51, ALogP 4.36, HBA 5, HBD 1, PSA 75.8, QED 0.55
Compound (SMILES): O=C(O)[C@@H]1Cc2ccccc2N1C(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: PJDHKNHRODMMJT-FQEVSTJZSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards Dopamine type 4 receptor was determined by competitive displacement assays using [3H]-YM 09151 as the competitive ligand
Measurement: Ki = 1760 nM (pChEMBL 5.75)
Descriptors: MW 413.9, ALogP 2.5, HBA 4, HBD 1, PSA 64.09, QED 0.82
Compound (SMILES): CC1(C)CCC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C(=O)N1CC(=O)O
InChIKey: YRSVDSQRGBYVIY-GJZGRUSLSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibitory activity against purified rat kidney neutral endopeptidase (NEP) using a fluorometric assay with dansyl-Gly-Phe-Arg as the substrate
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 378.49, ALogP 1.89, HBA 4, HBD 3, PSA 86.71, QED 0.66
Compound (SMILES): CNC(Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2CC1C(=O)O
InChIKey: SUAWKRKLWANFFC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for Opioid receptor mu 1 by displacement of [3H]- DAGO
Measurement: Ki = 12386 nM (pChEMBL 4.909999847412109)
Descriptors: MW 354.41, ALogP 1.56, HBA 4, HBD 3, PSA 89.87, QED 0.76
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncoc3C)cc2)c1C
InChIKey: QWBGYBQVMDWOBH-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of Human Endothelin B receptor expressed in CHO Cells.
Measurement: Ki = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 409.47, ALogP 4.72, HBA 6, HBD 1, PSA 98.23, QED 0.51
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](C(=O)O)N2CCOCC2)cc1
InChIKey: VUGWDUAFDNEHMZ-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Maximal reporter activity against human Peroxisome proliferator activated receptor alpha Gal4 chimeric in transiently transfected CV-1 cells by functional assay.
Measurement: EC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 436.51, ALogP 3.6, HBA 6, HBD 1, PSA 85.03, QED 0.55
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: SUUFLJYOAPRJGV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human dopamine D4 receptor was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 460.02, ALogP 5.02, HBA 3, HBD 0, PSA 26.79, QED 0.54
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)nc2ccc(C)cn12
InChIKey: PGKICPOZCQGAHE-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of Ro 5-4864 from peripheral (renal cell) Benzodiazepine receptor
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 280.33, ALogP 3.49, HBA 4, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): CN[C@H](Cc1c(C)cc(O)cc1C)C(=O)N1Cc2ccccc2CC1C(=O)O
InChIKey: IJJCVNWFPAZCQT-FIWHBWSRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for Opioid receptor mu 1 by displacement of [3H]- DAGO
Measurement: Ki = 2003 nM (pChEMBL 5.699999809265137)
Descriptors: MW 382.46, ALogP 2.18, HBA 4, HBD 3, PSA 89.87, QED 0.74
Compound (SMILES): O=C1Nc2ccc(-c3cccnc3)cc2/C1=C/c1ccc[nH]1
InChIKey: IQNTXIMXKCURDC-YBEGLDIGSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 287.32, ALogP 3.57, HBA 2, HBD 2, PSA 57.78, QED 0.71
Compound (SMILES): O=C1Nc2ccc(C(=O)O)cc2/C1=C/c1ccc[nH]1
InChIKey: AAUBJZPZEKVWOC-XFFZJAGNSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibitory activity against Janus Kinase 3 protein tyrosine kinase.
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 254.25, ALogP 2.21, HBA 2, HBD 3, PSA 82.19, QED 0.72
Compound (SMILES): NC(=O)N1CCC(Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)CC1
InChIKey: BTAWZPFCSIBHAT-NRFANRHFSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro agonistic activity assessed by measurement of cAMP accumulation level in CHO cells expressing human beta1-AR receptor
Measurement: EC50 = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 428.53, ALogP 1.92, HBA 6, HBD 5, PSA 120.08, QED 0.37
Compound (SMILES): C[C@@H]1Cc2ccccc2N1C(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: JIFUZIJTCAAWNY-QGZVFWFLSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards Dopamine type 4 receptor was determined by competitive displacement assays using [3H]-YM 09151 as the competitive ligand
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 383.92, ALogP 3.44, HBA 3, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): COC(=O)[C@@H]1Cc2ccccc2N1C(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: FZEKBTQTBQVMTK-NRFANRHFSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards Dopamine type 4 receptor was determined by competitive displacement assays using [3H]-YM 09151 as the competitive ligand
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 427.93, ALogP 2.59, HBA 5, HBD 0, PSA 53.09, QED 0.69
Compound (SMILES): O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N1c2ccccc2C[C@H]1CF
InChIKey: PGKVYLZMGOBDOJ-FQEVSTJZSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards Dopamine type 4 receptor was determined by competitive displacement assays using [3H]-YM 09151 as the competitive ligand
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 401.91, ALogP 3.39, HBA 3, HBD 0, PSA 26.79, QED 0.77
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](C(=O)O)N2CCCCC2)cc1
InChIKey: OOIAMNFVAVSNRP-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Maximal reporter activity against human Peroxisome proliferator activated receptor gamma Gal4 chimeric in transiently transfected CV-1 cells by functional assay.
Measurement: EC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 434.54, ALogP 4.75, HBA 5, HBD 1, PSA 75.8, QED 0.52
Compound (SMILES): O=C1C(=O)N(CCN2CCN(Cc3ccc(Cl)cc3)CC2)c2ccccc21
InChIKey: GWUIEAHZLVKSHB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human dopamine D4 receptor was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 383.88, ALogP 2.69, HBA 4, HBD 0, PSA 43.86, QED 0.74
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)nc2ccccn12
InChIKey: XFGHRPOEPNBKEM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 266.3, ALogP 3.18, HBA 4, HBD 0, PSA 43.6, QED 0.68
Compound (SMILES): CC(c1ccc(Cl)cc1)N1CCN(CC(=O)N2c3ccccc3CC2C)CC1
InChIKey: MPGMPOGACCSYRN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human dopamine D4 receptor was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 397.95, ALogP 4, HBA 3, HBD 0, PSA 26.79, QED 0.78
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CN1CCN(CCc2ccc(Cl)cc2)CC1
InChIKey: MKIYNFAWYNPOJY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human dopamine D4 receptor was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 397.95, ALogP 3.48, HBA 3, HBD 0, PSA 26.79, QED 0.77
Compound (SMILES): C[C@@H]1Cc2ccccc2N1C(=O)CN1CCN(Cc2cc(Cl)ccc2Cl)CC1
InChIKey: HGHMYQHNOCBXIF-MRXNPFEDSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards Dopamine type 4 receptor was determined by competitive displacement assays using [3H]-YM 09151 as the competitive ligand
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 418.37, ALogP 4.09, HBA 3, HBD 0, PSA 26.79, QED 0.75
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MVUYXNQARFGHMJ-DCSNJQJVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 by displacement of radioligand [3H]DSLET in rat brain membrane
Measurement: Ki = 626 nM (pChEMBL 6.199999809265137)
Descriptors: MW 545.64, ALogP 0.71, HBA 6, HBD 6, PSA 176.64, QED 0.18
Compound (SMILES): Cc1ccc2c(c1)N(C(=O)CN1CCN(Cc3ccc(Cl)cc3)CC1)CC2
InChIKey: VKTGHZRAPAQUIZ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine Receptor D4 was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 771 nM (pChEMBL 6.110000133514404)
Descriptors: MW 383.92, ALogP 3.36, HBA 3, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): O=C1Nc2ccc(NC(=O)c3ccccc3)cc2/C1=C/c1ccc[nH]1
InChIKey: UUTKMGHDUJEUEK-BOPFTXTBSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of human TLK2 preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by hotspot assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 329.36, ALogP 3.76, HBA 2, HBD 3, PSA 73.99, QED 0.64
Compound (SMILES): Nc1nc(N)c2c3c(sc2n1)CN(Cc1ccccc1)CC3
InChIKey: IGEXZUWFYCYQFB-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Tested for inhibitory activity against dihydrofolate reductase in Toxoplasma gondii
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 311.41, ALogP 2.41, HBA 6, HBD 2, PSA 81.06, QED 0.76
Compound (SMILES): CC1CC(C)(C)N(C(=O)CN2CCN(Cc3ccc(Cl)cc3)CC2)c2ccccc21
InChIKey: IHQUTAVKEAOLLM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine Receptor D4 was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 426, ALogP 4.78, HBA 3, HBD 0, PSA 26.79, QED 0.71
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3nc4ccccc4o3)cc2)c1C
InChIKey: PYHQSADABPKIQL-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of Human Endothelin B receptor expressed in CHO Cells.
Measurement: Ki = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 445.5, ALogP 5.57, HBA 6, HBD 1, PSA 98.23, QED 0.38
Compound (SMILES): Nc1nc(N)c2c3c(sc2n1)CCCCCCCCCC3
InChIKey: JAGIFIWFCDRBDB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase.
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 304.46, ALogP 4.08, HBA 5, HBD 2, PSA 77.82, QED 0.77