lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCN(c2ncccc2Cl)CC1
InChIKey: BAVSXOBQVFUSEB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Vanilloid receptor subtype 1 antagonist activity based on its ability to block capsaicin-induced (CAP) activation of the rat VR1 channel in a HEK293 cell line
Measurement: IC50 = 655 nM (pChEMBL 6.179999828338623)
Descriptors: MW 351.24, ALogP 3.74, HBA 3, HBD 1, PSA 48.47, QED 0.9
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCN(c2ncccc2Cl)CC1
InChIKey: NPWGOHCQCPMUOW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Vanilloid receptor subtype 1 antagonist activity based on its ability to block capsaicin-induced (CAP) activation of the rat VR1 channel in a HEK293 cell line
Measurement: IC50 = 93.2 nM (pChEMBL 7.03000020980835)
Descriptors: MW 400.79, ALogP 3.99, HBA 4, HBD 1, PSA 57.7, QED 0.85
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(c2ncccc2Cl)CC1
InChIKey: JAVRDYABLFZBNM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Vanilloid receptor subtype 1 antagonist activity based on its ability to block capsaicin-induced (CAP) activation of the rat VR1 channel in a HEK293 cell line
Measurement: IC50 = 63.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 384.79, ALogP 4.11, HBA 3, HBD 1, PSA 48.47, QED 0.85
Compound (SMILES): C=C(c1ccc(OCCc2ccccc2)cc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: SDEPLZSMABUBNR-VWPQPMDRSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Inhibition of [3H]kainate binding at rat forebrain ionotropic glutamate receptor kainate 2
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 395.46, ALogP 3.08, HBA 4, HBD 3, PSA 95.86, QED 0.6
Compound (SMILES): COc1ccccc1[C@H](C)C(=O)N1CC2[C@@H](C1)C(c1ccccc1)(c1ccccc1)CC[S+]2[O-]
InChIKey: CPXJDCBDUXOLGC-SJMRASGKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Compound was evaluated for its affinity to guinea pig Tachykinin receptor 1
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 473.64, ALogP 4.76, HBA 3, HBD 0, PSA 52.6, QED 0.5
Compound (SMILES): C=C(c1ccc(C(C)(C)C)cc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: JTJNUMYICHRENL-UXLLHSPISA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Inhibition of [3H]kainate binding at rat forebrain ionotropic glutamate receptor kainate 2
Measurement: Ki = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 331.41, ALogP 2.76, HBA 3, HBD 3, PSA 86.63, QED 0.77
Compound (SMILES): C=C(c1ccc(CCCC)cc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: MKFHERAZRGECKG-JZXOWHBKSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Inhibition of [3H]kainate binding at rat forebrain ionotropic glutamate receptor kainate 2
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 331.41, ALogP 2.81, HBA 3, HBD 3, PSA 86.63, QED 0.68
Compound (SMILES): CCN1CC=C(c2ccccc2)C(C(=O)OCCCCCc2ccccc2)C1.O=C(O)C(=O)O
InChIKey: QZMPWNAACGQQPV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M2 using membranes from transfected CHO cells
Measurement: IC50 = 661.1 nM (pChEMBL 6.179999828338623)
Descriptors: MW 377.53, ALogP 4.98, HBA 3, HBD 0, PSA 29.54, QED 0.46
Compound (SMILES): C=C(c1ccc(CCC)cc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: VZXQJPQLZKPZMT-UXLLHSPISA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Inhibition of [3H]kainate binding at rat forebrain ionotropic glutamate receptor kainate 2
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 317.39, ALogP 2.42, HBA 3, HBD 3, PSA 86.63, QED 0.72
Compound (SMILES): CCCCCc1noc(C2=C(c3ccccc3)CCN(CC)C2)n1.O=C(O)C(=O)O
InChIKey: UZZVATFZIVRAFI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M2 using membranes from transfected CHO cells
Measurement: IC50 = 1222.1 nM (pChEMBL 5.909999847412109)
Descriptors: MW 325.46, ALogP 4.44, HBA 4, HBD 0, PSA 42.16, QED 0.71
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCN(c3ncccc3[N+](=O)[O-])CC2)cc1
InChIKey: HXJNVJWDEJXSDU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Vanilloid receptor subtype 1 antagonist activity based on its ability to block capsaicin-induced (CAP) activation of the rat VR1 channel in a HEK293 cell line
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 369.43, ALogP 3.47, HBA 5, HBD 1, PSA 91.61, QED 0.66
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: AKGNAODIGGNTEA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Vanilloid receptor subtype 1 antagonist activity based on its ability to block capsaicin-induced (CAP) activation of the rat VR1 channel in a HEK293 cell line
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 442.44, ALogP 5.25, HBA 4, HBD 1, PSA 57.7, QED 0.6
Compound (SMILES): CCCCCCCCOC(=O)C1=C(c2ccccc2)CCN(CC)C1.O=C(O)C(=O)O
InChIKey: JXFMNHZWZPYJBA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M2 using membranes from transfected CHO cells
Measurement: IC50 = 52.5 nM (pChEMBL 7.28000020980835)
Descriptors: MW 343.51, ALogP 5.07, HBA 3, HBD 0, PSA 29.54, QED 0.44
Compound (SMILES): COc1ccc(CC(/C(=N/OCCCCC(=O)O)C2CCCCC2)n2ccnc2)cc1
InChIKey: OYELBKDRZUAMQY-SHHOIMCASA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane-A2 receptor binding affinity to displace by 50% [3H]-SQ 29548 binding from washed human platelets
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 427.55, ALogP 4.88, HBA 6, HBD 1, PSA 85.94, QED 0.3
Compound (SMILES): COc1ccc(C#CC(C)(C)N)cc1C(=O)c1ccc(Nc2ccc(F)cc2F)cc1
InChIKey: RCXVRYYLBZGIFP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human cytochrome P450 1A2
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 420.46, ALogP 5.04, HBA 4, HBD 2, PSA 64.35, QED 0.45
Compound (SMILES): CCC(C)c1ccc(NC(=O)N2CCN(c3ncccc3Cl)CC2)cc1
InChIKey: JLORNYFSIRZGRX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Vanilloid receptor subtype 1 antagonist activity based on its ability to block capsaicin-induced (CAP) activation of the rat VR1 channel in a HEK293 cell line
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 372.9, ALogP 4.6, HBA 3, HBD 1, PSA 48.47, QED 0.85
Compound (SMILES): CCc1ccc(NC(=O)N2CCN(c3ncccc3Cl)CC2)cc1
InChIKey: KWEIKCRLKBUIRZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Vanilloid receptor subtype 1 antagonist activity based on its ability to block capsaicin-induced (CAP) activation of the rat VR1 channel in a HEK293 cell line
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 344.85, ALogP 3.65, HBA 3, HBD 1, PSA 48.47, QED 0.92
Compound (SMILES): CCCc1ccc(NC(=O)N2CCN(c3ncccc3Cl)CC2)cc1
InChIKey: PPYLVALIXCRQIP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Vanilloid receptor subtype 1 antagonist activity based on its ability to block capsaicin-induced (CAP) activation of the rat VR1 channel in a HEK293 cell line
Measurement: IC50 = 41.6 nM (pChEMBL 7.380000114440918)
Descriptors: MW 358.87, ALogP 4.04, HBA 3, HBD 1, PSA 48.47, QED 0.9
Compound (SMILES): CCCCc1ccc(NC(=O)N2CCN(c3ncccc3Cl)CC2)cc1
InChIKey: HIMBHVCRVXEWJU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Vanilloid receptor subtype 1 antagonist activity based on its ability to block capsaicin-induced (CAP) activation of the rat VR1 channel in a HEK293 cell line
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 372.9, ALogP 4.43, HBA 3, HBD 1, PSA 48.47, QED 0.84
Compound (SMILES): C[C@@H]1C[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C(=O)[C@@H](C)C1
InChIKey: YPHMISFOHDHNIV-FSZOTQKASA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition constant(Ki) for inhibition of PPIase activity of human FK506 binding protein 12 (Conc=14 nM) of FKBPs family
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 281.35, ALogP 1.04, HBA 4, HBD 2, PSA 83.47, QED 0.76
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)CNC(CF)C2
InChIKey: SQNBJAXUYRWSKN-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Binding affinity to human PNMT expressed in Escherichia coli by radiochemical assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 243.3, ALogP 1.07, HBA 3, HBD 1, PSA 46.17, QED 0.84
Compound (SMILES): C=C(c1cc(C)cc(C)c1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: TWCUGUBAYOCHST-LZWOXQAQSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Inhibition of [3H]kainate binding at rat forebrain ionotropic glutamate receptor kainate 2
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 303.36, ALogP 2.08, HBA 3, HBD 3, PSA 86.63, QED 0.78
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](NC(=O)N2CCN(c3ncccc3Cl)CC2)CC1
InChIKey: OYWBBTWPTZBRPZ-WKILWMFISA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Vanilloid receptor subtype 1 antagonist activity based on its ability to block capsaicin-induced (CAP) activation of the rat VR1 channel in a HEK293 cell line
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 378.95, ALogP 4.17, HBA 3, HBD 1, PSA 48.47, QED 0.84
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)N1CCN(c2ncccc2Cl)CC1
InChIKey: ZMABZYFTPAMERF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Vanilloid receptor subtype 1 antagonist activity based on its ability to block capsaicin-induced (CAP) activation of the rat VR1 channel in a HEK293 cell line
Measurement: IC50 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 366.85, ALogP 4.24, HBA 3, HBD 1, PSA 48.47, QED 0.74
Compound (SMILES): Nc1ccc(Sc2cccc3nc(N)nc(N)c23)cc1
InChIKey: IUTPNKUONYHHJO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: In vitro inhibition of human dihydrofolate reductase
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 283.36, ALogP 2.53, HBA 6, HBD 3, PSA 103.84, QED 0.62
Compound (SMILES): N#Cc1ccc(Sc2cccc3nc(N)nc(N)c23)cc1
InChIKey: NFTAQIKJNIWXLG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: In vitro inhibition of human dihydrofolate reductase
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 293.36, ALogP 2.82, HBA 6, HBD 2, PSA 101.61, QED 0.75
Compound (SMILES): CCCCCc1noc(C2CN(CC)CC=C2c2ccccc2)n1.O=C(O)C(=O)O
InChIKey: OCCJPNPQQHMSPY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M2 using membranes from transfected CHO cells
Measurement: IC50 = 10788.8 nM (pChEMBL 4.96999979019165)
Descriptors: MW 325.46, ALogP 4.31, HBA 4, HBD 0, PSA 42.16, QED 0.71
Compound (SMILES): CCCCc1ccc(NC(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)cc1
InChIKey: GNOVHIQQWMFXBG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Vanilloid receptor subtype 1 antagonist activity based on its ability to block capsaicin-induced (CAP) activation of the rat VR1 channel in a HEK293 cell line
Measurement: IC50 = 1365 nM (pChEMBL 5.869999885559082)
Descriptors: MW 406.45, ALogP 4.8, HBA 3, HBD 1, PSA 48.47, QED 0.78
Compound (SMILES): CCN1CC[C@@H](c2ccccc2)[C@@H](C(=O)OC2CCCCC2)C1
InChIKey: WCEJBLSHLNKAQO-OALUTQOASA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M2 using membranes from transfected CHO cells
Measurement: IC50 = 1611.2 nM (pChEMBL 5.789999961853027)
Descriptors: MW 315.46, ALogP 3.99, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CN(C)C(=S)SSC(=S)N(C)C
InChIKey: KUAZQDVKQLNFPE-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 240.44, ALogP 2.06, HBA 4, HBD 0, PSA 6.48, QED 0.47
Compound (SMILES): C=C(C)c1ccc(C(=C)[C@H]2CN[C@H](C(=O)O)[C@H]2CC(=O)O)cc1
InChIKey: ZMTFGJYYASDXLJ-UXLLHSPISA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Inhibition of [3H]kainate binding at rat forebrain ionotropic glutamate receptor kainate 2
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 315.37, ALogP 2.5, HBA 3, HBD 3, PSA 86.63, QED 0.75
Compound (SMILES): NC(CC(O)c1cccc(O)c1)C(=O)O
InChIKey: APPLEPDDBNLZPX-UHFFFAOYSA-N
Target: Kynureninase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70712
Assay: Tested for binding affinity against kynureninase enzyme from rat
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 211.22, ALogP 0.23, HBA 4, HBD 4, PSA 103.78, QED 0.57
Compound (SMILES): CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)COc1cccc2ccccc12
InChIKey: KDPIRBHXWSSOCR-FKAPRUDGSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Binding affinity against caspase-3 (Csp-3)
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 556.62, ALogP 4.12, HBA 6, HBD 3, PSA 131.03, QED 0.23
Compound (SMILES): CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)COc1ccc2ccccc2c1
InChIKey: QNQLJFFFWWJGOD-HVNZXBJASA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Binding affinity against caspase-3 (Csp-3)
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 556.62, ALogP 4.12, HBA 6, HBD 3, PSA 131.03, QED 0.23
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCN(c2ncccc2Cl)CC1
InChIKey: HIPZFNDGJRAQJM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Vanilloid receptor subtype 1 antagonist activity based on its ability to block capsaicin-induced (CAP) activation of the rat VR1 channel in a HEK293 cell line
Measurement: IC50 = 1106 nM (pChEMBL 5.960000038146973)
Descriptors: MW 361.79, ALogP 3, HBA 5, HBD 1, PSA 91.61, QED 0.67
Compound (SMILES): O=C(O)c1ccccc1SSc1ccccc1C(=O)O
InChIKey: LBEMXJWGHIEXRA-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 306.36, ALogP 3.88, HBA 4, HBD 2, PSA 74.6, QED 0.82
Compound (SMILES): N[C@@]1(C(=O)O)CC(=O)[C@@H]2[C@H]1[C@@]2(F)C(=O)O
InChIKey: KFAGJPNFERWZJA-JKBXLQNXSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at mGLUR2 expressed in CHO cells
Measurement: EC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 217.15, ALogP -1.22, HBA 4, HBD 3, PSA 117.69, QED 0.53
Compound (SMILES): C=C(c1ccc(CC)cc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: NXZCKHMNOVMDOV-LZWOXQAQSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Inhibition of [3H]kainate binding at rat forebrain ionotropic glutamate receptor kainate 2
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 303.36, ALogP 2.03, HBA 3, HBD 3, PSA 86.63, QED 0.75
Compound (SMILES): C=C(c1ccc(F)c(C)c1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: RULXFCVPTISJKD-ZOWXZIJZSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Inhibition of [3H]kainate binding at rat forebrain ionotropic glutamate receptor kainate 2
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 307.32, ALogP 1.91, HBA 3, HBD 3, PSA 86.63, QED 0.77
Compound (SMILES): CCN1CC[C@@H](c2ccccc2)[C@H](C(=O)OC2CCCCC2)C1.O=C(O)C(=O)O
InChIKey: ZCJMFORCHMCSBO-GRTNUQQKSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M2 using membranes from transfected CHO cells
Measurement: IC50 = 4100.3 nM (pChEMBL 5.389999866485596)
Descriptors: MW 315.46, ALogP 3.99, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OC2CCCCC2)C1.O=C(O)C(=O)O
InChIKey: SKQHCGXQTHBODB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M2 using membranes from transfected CHO cells
Measurement: IC50 = 255.2 nM (pChEMBL 6.590000152587891)
Descriptors: MW 313.44, ALogP 4.04, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)C(=O)O
InChIKey: DSRYAYSCDJDCOX-ABIVSALSSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity against cholecystokinin type B receptor on guinea pig cortex.
Measurement: Ki = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 692.77, ALogP 1.11, HBA 7, HBD 7, PSA 241.09, QED 0.09
Compound (SMILES): O=C(Nc1ccc(C2CCCCC2)cc1)N1CCN(c2ncccc2Cl)CC1
InChIKey: ONOUWLLRHWAQPM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Vanilloid receptor subtype 1 antagonist activity based on its ability to block capsaicin-induced (CAP) activation of the rat VR1 channel in a HEK293 cell line
Measurement: IC50 = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 398.94, ALogP 5.14, HBA 3, HBD 1, PSA 48.47, QED 0.78
Compound (SMILES): Clc1cccc(Nc2[nH]nc3ncnc(NCc4ccccc4)c23)c1
InChIKey: LRHDXMDHHMEKIP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibitory activity against v-Abl tyrosine kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.81, ALogP 4.36, HBA 5, HBD 3, PSA 78.52, QED 0.5
Compound (SMILES): O=c1[nH]c(=S)n(C2C[C@@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O2)cc1F
InChIKey: SZYXANXNBGQKHE-CQMSUOBXSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Apparent Ki value was measured by competitive inhibition of Thymidylate Synthase from L1210 cells of mouse
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 422.22, ALogP -0.08, HBA 8, HBD 5, PSA 180.54, QED 0.31
Compound (SMILES): C=C(C)c1ccc(C(=C)[C@@H]2CN[C@H](C(=O)O)[C@H]2CC(=O)O)cc1
InChIKey: ZMTFGJYYASDXLJ-ZOBUZTSGSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Inhibition of [3H]kainate binding at rat forebrain ionotropic glutamate receptor kainate 2
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 315.37, ALogP 2.5, HBA 3, HBD 3, PSA 86.63, QED 0.75
Compound (SMILES): CCCCCCCCCCOC(=O)C1CN(CC)CC=C1c1ccccc1
InChIKey: RNRYJWQFMOEPCM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M2 using membranes from transfected CHO cells
Measurement: IC50 = 1174.8 nM (pChEMBL 5.929999828338623)
Descriptors: MW 371.57, ALogP 5.71, HBA 3, HBD 0, PSA 29.54, QED 0.35
Compound (SMILES): S=C(SSC(=S)N(Cc1ccccc1)Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIKey: WITDFSFZHZYQHB-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MGL activity using [3H]2-oleoylglycerol substrate by liquid scintillation counting
Measurement: IC50 = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 544.84, ALogP 8.34, HBA 4, HBD 0, PSA 6.48, QED 0.16
Compound (SMILES): CCCCCCOC(=O)[C@H]1CN(CC)CC[C@H]1c1ccccc1.O=C(O)C(=O)O
InChIKey: SIBJNEXHOAROOS-HLRBRJAUSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M2 using membranes from transfected CHO cells
Measurement: IC50 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 317.47, ALogP 4.24, HBA 3, HBD 0, PSA 29.54, QED 0.53
Compound (SMILES): CC(C)C[C@@H]1CN[C@@H](CC(=O)O)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)NCCC(=O)N1
InChIKey: HWXOTFKHHKEHFJ-GQZMCTKHSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Tested for antagonist activity at NK-2 tachykinin receptors in hamster trachea
Measurement: Kd = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 746.87, ALogP 0.16, HBA 8, HBD 9, PSA 253.71, QED 0.13
Compound (SMILES): CC(C)C[C@H]1NC(=O)CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CC2CCCCC2)NC1=O
InChIKey: MUGHMUFLVVEVAI-HPAHLMDFSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Tested for antagonist activity at NK-2 tachykinin receptors in hamster trachea
Measurement: Kd = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 798.99, ALogP 2.18, HBA 7, HBD 8, PSA 233.48, QED 0.14
Compound (SMILES): Cc1cc(NCc2cccc(CNC(=O)c3ccc(Cc4cc5c(cc4C)C(C)(C)CCC5(C)C)o3)c2)nc(N)n1
InChIKey: LDBQTNQSCCQVQN-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro binding affinity towards rat gonadotropin-releasing hormone receptor
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 551.74, ALogP 6.75, HBA 6, HBD 3, PSA 106.07, QED 0.22
Compound (SMILES): CC(=O)N1N=C(c2ccccc2)CC1c1ccc(Cl)cc1
InChIKey: JUYQSSPUXQWNFW-UHFFFAOYSA-N
Target: Cathepsin H (SINGLE PROTEIN), Capra hircus
UniProt: A0A060INS8
Assay: Non-competitive inhibition of goat liver cathepsin H using Leu-betaNA substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 10010 nM (pChEMBL 5)
Descriptors: MW 298.77, ALogP 4.04, HBA 2, HBD 0, PSA 32.67, QED 0.82
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCN(c3ncccc3C=O)CC2)cc1
InChIKey: CKWHUFUGNFXYFW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Vanilloid receptor subtype 1 antagonist activity based on its ability to block capsaicin-induced (CAP) activation of the rat VR1 channel in a HEK293 cell line
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 352.44, ALogP 3.37, HBA 4, HBD 1, PSA 65.54, QED 0.86
Compound (SMILES): Cc1cccnc1N1CCN(C(=O)Nc2ccc(C(C)C)cc2)CC1
InChIKey: KXHHXRYTTZZJKH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Vanilloid receptor subtype 1 antagonist activity based on its ability to block capsaicin-induced (CAP) activation of the rat VR1 channel in a HEK293 cell line
Measurement: IC50 = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 338.46, ALogP 3.87, HBA 3, HBD 1, PSA 48.47, QED 0.92
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCN(c3ncccc3I)CC2)cc1
InChIKey: MNBBBZGMEAXPKC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Vanilloid receptor subtype 1 antagonist activity based on its ability to block capsaicin-induced (CAP) activation of the rat VR1 channel in a HEK293 cell line
Measurement: IC50 = 56.7 nM (pChEMBL 7.25)
Descriptors: MW 450.32, ALogP 4.16, HBA 3, HBD 1, PSA 48.47, QED 0.71
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCN(c3ncccc3Br)CC2)cc1
InChIKey: FNALNVCQQLOHRQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Vanilloid receptor subtype 1 antagonist activity based on its ability to block capsaicin-induced (CAP) activation of the rat VR1 channel in a HEK293 cell line
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 403.32, ALogP 4.32, HBA 3, HBD 1, PSA 48.47, QED 0.83
Compound (SMILES): CCCCCCCCCOC(=O)C1=C(c2ccccc2)CCN(CC)C1
InChIKey: FNNCHHONWUGPND-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M2 using membranes from transfected CHO cells
Measurement: IC50 = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 357.54, ALogP 5.46, HBA 3, HBD 0, PSA 29.54, QED 0.39
Compound (SMILES): C=C(c1ccccc1)[C@@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: RXXFWIJAVLCIFQ-OBJOEFQTSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Inhibition of [3H]kainate binding at rat forebrain ionotropic glutamate receptor kainate 2
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 275.3, ALogP 1.46, HBA 3, HBD 3, PSA 86.63, QED 0.76
Compound (SMILES): CCc1cccnc1N1CCN(C(=O)Nc2ccc(C(C)C)cc2)CC1
InChIKey: SVPOUDMQXLHKRC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Vanilloid receptor subtype 1 antagonist activity based on its ability to block capsaicin-induced (CAP) activation of the rat VR1 channel in a HEK293 cell line
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 352.48, ALogP 4.12, HBA 3, HBD 1, PSA 48.47, QED 0.9
Compound (SMILES): CCCN(c1ccnn1-c1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIKey: ICXQTQDYWSHSOZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibitory effect on human recombinant liver cytochrome P450 2C9 expressed in yeast strain
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 356.45, ALogP 3.06, HBA 5, HBD 1, PSA 81.22, QED 0.69
Compound (SMILES): CCCCN(c1ccnn1-c1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIKey: CLXCAWNZTWUVTF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibitory effect on human recombinant liver cytochrome P450 2C9 expressed in yeast strain
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 370.48, ALogP 3.45, HBA 5, HBD 1, PSA 81.22, QED 0.65
Compound (SMILES): Nc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccnn2-c2ccccc2)cc1
InChIKey: RZNOSQYKLNIZOW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibitory effect on human recombinant liver cytochrome P450 2C9 expressed in yeast strain
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 404.5, ALogP 3.85, HBA 5, HBD 1, PSA 81.22, QED 0.5
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@H](C)CO
InChIKey: SQKRUBZPTNJQEM-FQPARAGTSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from Cannabinoid receptor 1 of rat forebrain membranes
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 361.57, ALogP 5.63, HBA 2, HBD 2, PSA 49.33, QED 0.28
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@@H](N)Cc1c[nH]c2ccccc12
InChIKey: NNJYOGTUYISPBK-GKXKVECMSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Affinity against Cholecystokinin type A receptor on guinea pig pancreatic membranes.
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 592.7, ALogP 1.23, HBA 6, HBD 6, PSA 200.71, QED 0.14
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NCc3cccc(CNc4ncccn4)c3)o1)C(C)(C)CCC2(C)C
InChIKey: RAUMPPPTRGFPQP-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro binding affinity towards rat gonadotropin-releasing hormone receptor
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 522.69, ALogP 6.86, HBA 5, HBD 2, PSA 80.05, QED 0.26
Compound (SMILES): C[C@H]1[C@H](C(=O)O)[C@H]1[C@H](N)C(=O)O
InChIKey: ZLKKUEAUAXFRAV-STGXQOJASA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Metabotropic glutamate receptor 5 agonist activity as basal [3H]- IP formation in rat
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 173.17, ALogP -0.63, HBA 3, HBD 3, PSA 100.62, QED 0.53
Compound (SMILES): CCCOC(=O)C1CN(CC)CC=C1c1ccccc1.O=C(O)C(=O)O
InChIKey: GEYMYSIKLOWDOD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M2 using membranes from transfected CHO cells
Measurement: IC50 = 1668.5 nM (pChEMBL 5.78000020980835)
Descriptors: MW 273.38, ALogP 2.97, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CCCCOC(=O)C1CN(CC)CC=C1c1ccccc1.O=C(O)C(=O)O
InChIKey: YDWKEYWSUIOOSA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M2 using membranes from transfected CHO cells
Measurement: IC50 = 470.7 nM (pChEMBL 6.329999923706055)
Descriptors: MW 287.4, ALogP 3.37, HBA 3, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): CCN1CC=C(c2ccccc2)C(C(=O)OCCCCc2ccccc2)C1.O=C(O)C(=O)O
InChIKey: FTKPFUBMQMNNCK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M2 using membranes from transfected CHO cells
Measurement: IC50 = 3323.1 nM (pChEMBL 5.480000019073486)
Descriptors: MW 363.5, ALogP 4.59, HBA 3, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): CCN1CC=C(c2ccccc2)C(C(=O)OCCc2ccc(OC)cc2)C1.O=C(O)C(=O)O
InChIKey: JAGXFYHNAMPDLO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M2 using membranes from transfected CHO cells
Measurement: IC50 = 734.6 nM (pChEMBL 6.130000114440918)
Descriptors: MW 365.47, ALogP 3.82, HBA 4, HBD 0, PSA 38.77, QED 0.7
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)C(CCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1)c1ccccc1
InChIKey: FDCHPHSQGBKTRB-ATNAJCNCSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory activity against human recombinant caspase-3 using Ac-DEVD-AFC as substrate.
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 506.53, ALogP 1.48, HBA 7, HBD 5, PSA 187.17, QED 0.19
Compound (SMILES): CN(c1ccnn1-c1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIKey: SVRQHLJTMFHCPE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibitory effect on human recombinant liver cytochrome P450 2C9 expressed in yeast strain
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 328.4, ALogP 2.28, HBA 5, HBD 1, PSA 81.22, QED 0.75
Compound (SMILES): Nc1nc(N)c2c(Sc3ccc([N+](=O)[O-])cc3)cccc2n1
InChIKey: NEWZPONDNWYDGT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: In vitro inhibition of human dihydrofolate reductase
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 313.34, ALogP 2.85, HBA 7, HBD 2, PSA 120.96, QED 0.56
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC[C@H](C)O
InChIKey: HTNMZCWZEMNFCR-AQNSPSBUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards cannabinoid receptor 1 from rat forebrain membranes in the absence of phenylmethanesulfonylfluoride (PMSF) using 0.8 nM [3H]CP-55940 as radioligand
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 361.57, ALogP 5.63, HBA 2, HBD 2, PSA 49.33, QED 0.28
Compound (SMILES): Nc1nc(N)c2c(Sc3ccc(F)cc3)cccc2n1
InChIKey: DSDJGZZQAUENDD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: In vitro inhibition of human dihydrofolate reductase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 286.33, ALogP 3.08, HBA 5, HBD 2, PSA 77.82, QED 0.76
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NCC3CCCC(CNc4ncccn4)C3)o1)C(C)(C)CCC2(C)C
InChIKey: UNFRYQPKQNCOTR-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro binding affinity towards rat gonadotropin-releasing hormone receptor
Measurement: Ki = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 528.74, ALogP 6.97, HBA 5, HBD 2, PSA 80.05, QED 0.33
Compound (SMILES): N[C@@H](Cn1cc(Cl)c(=O)[nH]c1=O)C(=O)O
InChIKey: HEHLSRRDKJVHOM-BYPYZUCNSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Displacement of (R,S)-[5-methyl-3H]AMPA from rat recombinant flop iGluR2(R) expressed in Sf9 cells
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 233.61, ALogP -1.4, HBA 5, HBD 3, PSA 118.18, QED 0.59
Compound (SMILES): Nc1nc(N)c2c(Sc3ccc(C(F)(F)F)cc3)cccc2n1
InChIKey: LILLTLNILPONLP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: In vitro inhibition of human dihydrofolate reductase
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 336.34, ALogP 3.96, HBA 5, HBD 2, PSA 77.82, QED 0.74
Compound (SMILES): Nc1nc(N)c2c(Sc3ccc(Br)cc3)cccc2n1
InChIKey: VDGOQYRSERCBNW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: In vitro inhibition of human dihydrofolate reductase
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 347.24, ALogP 3.71, HBA 5, HBD 2, PSA 77.82, QED 0.74
Compound (SMILES): C=CCc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1
InChIKey: OQWUYPYMWAOOOX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibitory effect on human recombinant liver cytochrome P450 2C9 expressed in yeast strain
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 339.42, ALogP 3.4, HBA 4, HBD 1, PSA 63.99, QED 0.7
Compound (SMILES): N[C@@H](Cn1cc(Br)c(=O)[nH]c1=O)C(=O)O
InChIKey: AEKIJKSVXKWGRJ-BYPYZUCNSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Displacement of [3H]AMPA from human Ionotropic glutamate receptor AMPA 1 expressed in HEK293 cells
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 278.06, ALogP -1.29, HBA 5, HBD 3, PSA 118.18, QED 0.64
Compound (SMILES): C=C(c1cccc(C)c1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: YGEYNMLGLMZMLV-GUTXKFCHSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Inhibition of [3H]kainate binding at rat forebrain ionotropic glutamate receptor kainate 2
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 289.33, ALogP 1.77, HBA 3, HBD 3, PSA 86.63, QED 0.77
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCc2ccc(C)cc2)C1.O=C(O)C(=O)O
InChIKey: NHSMMNPCZQYXDK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M2 using membranes from transfected CHO cells
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 349.47, ALogP 4.26, HBA 3, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCC(C)C)C1.O=C(O)C(=O)O
InChIKey: SEMNLRZWRZTWOX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M2 using membranes from transfected CHO cells
Measurement: IC50 = 427.5 nM (pChEMBL 6.369999885559082)
Descriptors: MW 287.4, ALogP 3.37, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCCCCCOC(=O)C1=C(c2ccccc2)CCN(CC)C1.O=C(O)C(=O)O
InChIKey: ULGGYRALEGWDES-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M2 using membranes from transfected CHO cells
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 315.46, ALogP 4.29, HBA 3, HBD 0, PSA 29.54, QED 0.53
Compound (SMILES): CCCCCCOC(=O)C1CN(CC)CC=C1c1ccccc1.O=C(O)C(=O)O
InChIKey: UKZDLIRTNLHAHI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M2 using membranes from transfected CHO cells
Measurement: IC50 = 2734.2 nM (pChEMBL 5.559999942779541)
Descriptors: MW 315.46, ALogP 4.15, HBA 3, HBD 0, PSA 29.54, QED 0.53
Compound (SMILES): Nc1ncnc(C#Cc2ccc(N3CCOCC3)nc2)c1Cc1cccc(Br)c1
InChIKey: RZRMFKDJIYBSCW-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: In vitro inhibitory concentration against Adenosine kinase in cycstolic assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 450.34, ALogP 3.04, HBA 6, HBD 1, PSA 77.16, QED 0.62
Compound (SMILES): Nc1ncnc(C#Cc2ccc(N3CCOCC3)nc2)c1Cc1ccccc1
InChIKey: ODPJCEINZKGFRL-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human cytosolic AK
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 371.44, ALogP 2.28, HBA 6, HBD 1, PSA 77.16, QED 0.71
Compound (SMILES): O=[N+]([O-])c1cccc(-c2ccc(S(=O)(=O)Nc3ccnn3-c3ccccc3)cc2)c1
InChIKey: JKCAHYUMXXDADN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibitory effect on human recombinant liver cytochrome P450 2C9 expressed in yeast strain
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 420.45, ALogP 4.25, HBA 6, HBD 1, PSA 107.13, QED 0.37
Compound (SMILES): N[C@@H](Cn1ccc(=O)[nH]c1=O)C(=O)O
InChIKey: FACUYWPMDKTVFU-BYPYZUCNSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Displacement of [3H]AMPA from human Ionotropic glutamate receptor AMPA 2 expressed in HEK293 cells
Measurement: Ki = 898 nM (pChEMBL 6.050000190734863)
Descriptors: MW 199.17, ALogP -2.05, HBA 5, HBD 3, PSA 118.18, QED 0.52
Compound (SMILES): CC(C)(C)c1ccc(Sc2c(N)ccc3nc(N)nc(N)c23)cc1
InChIKey: WZKVRXYIRJKFNW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: In vitro inhibition of human dihydrofolate reductase
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 339.47, ALogP 3.83, HBA 6, HBD 3, PSA 103.84, QED 0.61
Compound (SMILES): COc1cccc(Sc2cccc3nc(N)nc(N)c23)c1
InChIKey: BMRIOYXEWAKYAY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: In vitro inhibition of human dihydrofolate reductase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 298.37, ALogP 2.95, HBA 6, HBD 2, PSA 87.05, QED 0.77
Compound (SMILES): CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO
InChIKey: ORVHRBKYJKEGFB-ZKWNWVNESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Binding affinity for Cannabinoid receptor 1 in presence of phenylmethylsulfonyl fluoride (PMSF)
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 361.57, ALogP 5.63, HBA 2, HBD 2, PSA 49.33, QED 0.26
Compound (SMILES): CCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO
InChIKey: PWFASAMMYCXTMG-SNPVRQPZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Binding affinity for Cannabinoid receptor 1 in presence of phenylmethylsulfonyl fluoride (PMSF)
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 389.62, ALogP 6.41, HBA 2, HBD 2, PSA 49.33, QED 0.2
Compound (SMILES): CN(Cc1ccccc1)Cc1c(-c2ccc(N)cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: FOXVBEONEKPPOA-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [His5, D-Tyr6]GnRH from GnRHR M24I mutant expressed in COS7 cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 594.69, ALogP 6.42, HBA 7, HBD 1, PSA 73.26, QED 0.21
Compound (SMILES): Nc1nc(N)c2c(Sc3ccccc3Cl)cccc2n1
InChIKey: SJYJKIPCFDAMLD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: In vitro inhibition of human dihydrofolate reductase
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 302.79, ALogP 3.6, HBA 5, HBD 2, PSA 77.82, QED 0.76
Compound (SMILES): CN(Cc1ccccc1)Cc1c(-c2ccc([N+](=O)[O-])cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: OFYNAZUAUPZGAX-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-His5, D-Tyr6]GnRH from GnRHR F272L mutant expressed in COS7 cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 624.67, ALogP 6.75, HBA 8, HBD 0, PSA 90.38, QED 0.13
Compound (SMILES): CCOC(=O)CCCn1c(=O)nc2n(CCCCOC(=O)C[C@@H]3CC4C5CC[C@H](O)C5CCC4[C@@]4(C)CCC(=O)C=C34)c3ccccc3cc-2c1=O
InChIKey: AQWHKMMTMUZLNF-YSBVTMKBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of Cytochrome P450 3A4 with midazolam (4-OH)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 713.87, ALogP 5.45, HBA 11, HBD 1, PSA 146.79, QED 0.15
Compound (SMILES): c1ccc(SSc2ccccn2)nc1
InChIKey: HAXFWIACAGNFHA-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 220.32, ALogP 3.28, HBA 4, HBD 0, PSA 25.78, QED 0.74
Compound (SMILES): CCN1CC=C(c2ccccc2)C(C(=O)OC2CCCCC2)C1.O=C(O)C(=O)O
InChIKey: GSKLYSJVJSIEEC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M2 using membranes from transfected CHO cells
Measurement: IC50 = 273.5 nM (pChEMBL 6.559999942779541)
Descriptors: MW 313.44, ALogP 3.9, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CCCOC(=O)C1=C(c2ccccc2)CCN(CC)C1.O=C(O)C(=O)O
InChIKey: NGRKDWCQMJUMCO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M2 using membranes from transfected CHO cells
Measurement: IC50 = 542.3 nM (pChEMBL 6.269999980926514)
Descriptors: MW 273.38, ALogP 3.12, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)CCN(CC)C1.O=C(O)C(=O)O
InChIKey: DOLFVMZEABLGEI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M2 using membranes from transfected CHO cells
Measurement: IC50 = 394.8 nM (pChEMBL 6.400000095367432)
Descriptors: MW 259.35, ALogP 2.73, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OC)C1.O=C(O)C(=O)O
InChIKey: LQHWLESHMQULFK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M2 using membranes from transfected CHO cells
Measurement: IC50 = 1727.9 nM (pChEMBL 5.760000228881836)
Descriptors: MW 245.32, ALogP 2.34, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): Nc1nc(N)c2c(Sc3cccc(Cl)c3)cccc2n1
InChIKey: FCFUYRIXCSKRSN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: In vitro inhibition of human dihydrofolate reductase
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 302.79, ALogP 3.6, HBA 5, HBD 2, PSA 77.82, QED 0.76
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NCC3CCC(CNc4nccc(NCC5CCCO5)n4)CC3)o1)C(C)(C)CCC2(C)C
InChIKey: KHCDCMYZOCCALQ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro binding affinity towards rat gonadotropin-releasing hormone receptor
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 627.87, ALogP 7.56, HBA 7, HBD 3, PSA 101.31, QED 0.2
Compound (SMILES): COc1ccccc1Sc1cccc2nc(N)nc(N)c12
InChIKey: QVUKASGTDFRHBU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: In vitro inhibition of human dihydrofolate reductase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 298.37, ALogP 2.95, HBA 6, HBD 2, PSA 87.05, QED 0.77
Compound (SMILES): CCCCN(CCCC)C(=S)SSC(=S)N(CCCC)CCCC
InChIKey: PGAXJQVAHDTGBB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of ALDH2 (unknown origin)
Measurement: IC50 = 72600 nM (pChEMBL 4.139999866485596)
Descriptors: MW 408.77, ALogP 6.74, HBA 4, HBD 0, PSA 6.48, QED 0.26
Compound (SMILES): CCCCCCCCCOC(=O)C1CN(CC)CC=C1c1ccccc1
InChIKey: LOZFSJRXJHXNTK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M2 using membranes from transfected CHO cells
Measurement: IC50 = 486.1 nM (pChEMBL 6.309999942779541)
Descriptors: MW 357.54, ALogP 5.32, HBA 3, HBD 0, PSA 29.54, QED 0.4
Compound (SMILES): COc1cc(Sc2cccc3nc(N)nc(N)c23)cc(OC)c1OC
InChIKey: SKAUOJONUSQFNW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: In vitro inhibition of human dihydrofolate reductase
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 358.42, ALogP 2.97, HBA 8, HBD 2, PSA 105.51, QED 0.72
Compound (SMILES): COc1ccc(Sc2cccc3nc(N)nc(N)c23)cc1OC
InChIKey: BNKUREMMBAOSNT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: In vitro inhibition of human dihydrofolate reductase
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 328.4, ALogP 2.96, HBA 7, HBD 2, PSA 96.28, QED 0.76
Compound (SMILES): COc1ccc(Sc2cccc3nc(N)nc(N)c23)cc1
InChIKey: PGSPTCACZVPQJX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: In vitro inhibition of human dihydrofolate reductase
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 298.37, ALogP 2.95, HBA 6, HBD 2, PSA 87.05, QED 0.77
Compound (SMILES): Nc1nc(N)c2c(Sc3ccc(O)cc3)cccc2n1
InChIKey: OGRUZUGYNICKGM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: In vitro inhibition of human dihydrofolate reductase
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 284.34, ALogP 2.65, HBA 6, HBD 3, PSA 98.05, QED 0.67