lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)Nc1ccncc1Oc1ccc(Cl)cc1
InChIKey: KUEAEXWZVKGDAE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as inhibition of calcium ionophore A-23187-stimulated platelet aggregation by measuring TXB2 production
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 298.75, ALogP 2.9, HBA 4, HBD 1, PSA 68.29, QED 0.94
Compound (SMILES): CS(=O)(=O)Nc1ccncc1Oc1ccc(Br)cc1
InChIKey: POERZTJYPCMFQW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as inhibition of calcium ionophore A-23187-stimulated platelet aggregation by measuring TXB2 production
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 343.2, ALogP 3.01, HBA 4, HBD 1, PSA 68.29, QED 0.93
Compound (SMILES): O=C1C[C@H](NC2CCOCC2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)CN1
InChIKey: VOQTXNSVZQBLKS-HOWKLTHKSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human NK2 receptor expressed in CHOK1 cells
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 664.81, ALogP 2.31, HBA 6, HBD 6, PSA 153.45, QED 0.17
Compound (SMILES): O=C1C[C@@H](N2CCOCC2)C(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
InChIKey: JLJWVVBVFWSHGR-KYXYXWHUSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibitory affinity constant (pKi) against tachykinin receptor 2 (NK-2R) using heterologous competition experiments
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 650.78, ALogP 1.87, HBA 6, HBD 5, PSA 144.66, QED 0.21
Compound (SMILES): O=C1C[C@H](N2CCOCC2)C(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
InChIKey: JLJWVVBVFWSHGR-UAMZLAIYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human NK2 receptor expressed in CHOK1 cells
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 650.78, ALogP 1.87, HBA 6, HBD 5, PSA 144.66, QED 0.21
Compound (SMILES): O=C1C[C@@H](N2CCOCC2)C(=O)NC[C@@H](Cc2ccc(Cl)c(Cl)c2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
InChIKey: OZOXDTUEGQWADF-RVLOQZQWSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human NK2 receptor expressed in CHOK1 cells
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 719.67, ALogP 3.18, HBA 6, HBD 5, PSA 144.66, QED 0.2
Compound (SMILES): O=C1C[C@@H](N2CCCCC2)C(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
InChIKey: ASEHDKSOPQBKAO-ODRDEDCPSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human NK2 receptor expressed in CHOK1 cells
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 648.81, ALogP 3.02, HBA 5, HBD 5, PSA 135.43, QED 0.21
Compound (SMILES): NC1CCN([C@@H]2CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](Cc3ccccc3)CNC2=O)CC1
InChIKey: GEENKHJJSICYPD-ODRDEDCPSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human NK2 receptor expressed in CHOK1 cells
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 663.82, ALogP 1.96, HBA 6, HBD 6, PSA 161.45, QED 0.18
Compound (SMILES): O=C1C[C@@H](N2CCNCC2)C(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
InChIKey: DETYPVYSWRSMQR-KYXYXWHUSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human NK2 receptor expressed in CHOK1 cells
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 649.8, ALogP 1.44, HBA 6, HBD 6, PSA 147.46, QED 0.18
Compound (SMILES): CN1CCN([C@@H]2CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](Cc3ccccc3)CNC2=O)CC1
InChIKey: BIVMVCHPCLLNJU-ODRDEDCPSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human NK2 receptor expressed in CHOK1 cells
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 663.82, ALogP 1.79, HBA 6, HBD 5, PSA 138.67, QED 0.2
Compound (SMILES): CC(=O)N1CCN([C@@H]2CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](Cc3ccccc3)CNC2=O)CC1
InChIKey: CWLVAGOJKPXFPJ-WNWUTZSISA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human NK2 receptor expressed in CHOK1 cells
Measurement: Ki = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 691.83, ALogP 1.7, HBA 6, HBD 5, PSA 155.74, QED 0.2
Compound (SMILES): CS(=O)(=O)N1CCN([C@@H]2CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](Cc3ccccc3)CNC2=O)CC1
InChIKey: PPMHMYJMIKXCDK-ODRDEDCPSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human NK2 receptor expressed in CHOK1 cells
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 727.89, ALogP 1.12, HBA 7, HBD 5, PSA 172.81, QED 0.18
Compound (SMILES): O=C1C[C@@H](N2CCC(N3CCCCC3)CC2)C(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
InChIKey: DVTHAZNTRBRTQH-QJMCPCMJSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human NK2 receptor expressed in CHOK1 cells
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 731.94, ALogP 3.49, HBA 6, HBD 5, PSA 138.67, QED 0.19
Compound (SMILES): O=C1C[C@@H](N2CCC(N3CCOCC3)CC2)C(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
InChIKey: PSORHCPVAZEEKB-RJKGWOMYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human NK2 receptor expressed in CHOK1 cells
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 733.91, ALogP 2.34, HBA 7, HBD 5, PSA 147.9, QED 0.19
Compound (SMILES): O=C1C[C@@H](NC2CCSCC2)C(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
InChIKey: SELLXVGFPXUZPW-ODRDEDCPSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human NK2 receptor expressed in CHOK1 cells
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 680.88, ALogP 3.02, HBA 6, HBD 6, PSA 144.22, QED 0.17
Compound (SMILES): O=C1C[C@@H](NC2CC[S+]([O-])CC2)C(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
InChIKey: JUDLFCKNYRAPFJ-HKFLFGGTSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human NK2 receptor expressed in CHOK1 cells
Measurement: Ki = 0.02512 nM (pChEMBL 10.600000381469727)
Descriptors: MW 696.87, ALogP 2.04, HBA 6, HBD 6, PSA 167.28, QED 0.15
Compound (SMILES): O=C1C[C@@H](NC2CCS(=O)(=O)CC2)C(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
InChIKey: UMSSCTNYYHRMNN-ODRDEDCPSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human NK2 receptor expressed in CHOK1 cells
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 712.87, ALogP 1.71, HBA 7, HBD 6, PSA 178.36, QED 0.16
Compound (SMILES): CN(C1CCOCC1)[C@@H]1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)CNC1=O
InChIKey: POMMOISAYYMACN-OGICNVKRSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human NK2 receptor expressed in CHOK1 cells
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 678.83, ALogP 2.65, HBA 6, HBD 5, PSA 144.66, QED 0.19
Compound (SMILES): CS(=O)(=O)N1CCC(N[C@@H]2CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](Cc3ccccc3)CNC2=O)CC1
InChIKey: ABISVCMKGAFRBO-WNWUTZSISA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human NK2 receptor expressed in CHOK1 cells
Measurement: Ki = 0.0631 nM (pChEMBL 10.199999809265137)
Descriptors: MW 741.91, ALogP 1.55, HBA 7, HBD 6, PSA 181.6, QED 0.15
Compound (SMILES): NS(=O)(=O)N1CCC(N[C@@H]2CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](Cc3ccccc3)CNC2=O)CC1
InChIKey: ZLDLHEIGLHGNTE-ODRDEDCPSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human NK2 receptor expressed in CHOK1 cells
Measurement: Ki = 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 742.9, ALogP 0.8, HBA 7, HBD 7, PSA 207.62, QED 0.13
Compound (SMILES): CN1CCC(N[C@@H]2CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](Cc3ccccc3)CNC2=O)CC1
InChIKey: LFBBKJCTYBFBHU-WNWUTZSISA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human NK2 receptor expressed in CHOK1 cells
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 677.85, ALogP 2.22, HBA 6, HBD 6, PSA 147.46, QED 0.17
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1NC(=O)CCC(=O)N[C@@H]1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)CNC1=O
InChIKey: LPZJPUVIAQOZDE-WSFTWOMWSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human NK2 receptor expressed in CHOK1 cells
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 882.97, ALogP -1.5, HBA 11, HBD 11, PSA 289.41, QED 0.07
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1NC(=O)C[C@H](NC(C)=O)C(=O)N[C@@H]1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)CNC1=O
InChIKey: DODHZYCKVWXQJI-GKZILGEPSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human NK2 receptor expressed in CHOK1 cells
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 940.02, ALogP -2.39, HBA 12, HBD 12, PSA 318.51, QED 0.06
Compound (SMILES): CC(=O)N[C@@H](CN[C@@H]1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)CNC1=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: PHPUGSOCPQGURG-WEOWHECGSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human NK2 receptor expressed in CHOK1 cells
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 785.9, ALogP -1.29, HBA 10, HBD 11, PSA 254.24, QED 0.07
Compound (SMILES): O=C1C[C@@H](NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
InChIKey: HYGMTQWZNZMJMO-TZRHQADPSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human NK2 receptor expressed in CHOK1 cells
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 744.85, ALogP -1.44, HBA 10, HBD 11, PSA 245.37, QED 0.08
Compound (SMILES): O=C1C[C@@H](NC[C@H](O)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)CO)C(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
InChIKey: STZVTKVLYSZMOF-HMZMCUBZSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human NK2 receptor expressed in CHOK1 cells
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 906.99, ALogP -3.61, HBA 15, HBD 14, PSA 324.52, QED 0.05
Compound (SMILES): O=C1C[C@@H](NC[C@H](O)[C@@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)CO)C(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
InChIKey: STZVTKVLYSZMOF-ODRBYXJWSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human NK2 receptor expressed in CHOK1 cells
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 906.99, ALogP -3.61, HBA 15, HBD 14, PSA 324.52, QED 0.05
Compound (SMILES): COc1ccc(Oc2cnccc2NS(C)(=O)=O)cc1
InChIKey: SJQYXSIKYYHNSV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as inhibition of calcium ionophore A-23187-stimulated platelet aggregation by measuring TXB2 production
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 294.33, ALogP 2.25, HBA 5, HBD 1, PSA 77.52, QED 0.91
Compound (SMILES): CS(=O)(=O)Nc1ccncc1Oc1ccc(Cl)cc1Cl
InChIKey: YALPORKUDWSYAM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as inhibition of calcium ionophore A-23187-stimulated platelet aggregation by measuring TXB2 production
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 333.2, ALogP 3.55, HBA 4, HBD 1, PSA 68.29, QED 0.93
Compound (SMILES): CS(=O)(=O)Nc1ccncc1Oc1cc(Cl)cc(Cl)c1
InChIKey: VRIWDPTYEUKRHY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as inhibition of LPS-stimulated PGE2 production
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.2, ALogP 3.55, HBA 4, HBD 1, PSA 68.29, QED 0.93
Compound (SMILES): CCOC(=O)C1=CCCCC1S(=O)(=O)Nc1ccc(Cl)cc1F
InChIKey: GYNZXBBKUMENQJ-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of human TLR4-mediated cytokine production in mouse macrophages
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 361.82, ALogP 3.26, HBA 4, HBD 1, PSA 72.47, QED 0.82
Compound (SMILES): O=S(=O)(Nc1ccncc1Oc1ccccc1Cl)C(F)(F)F
InChIKey: SWQGCPSWRKAIFP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as inhibition of calcium ionophore A-23187-stimulated platelet aggregation by measuring TXB2 production
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 352.72, ALogP 3.79, HBA 4, HBD 1, PSA 68.29, QED 0.91
Compound (SMILES): O=S(=O)(Nc1ccncc1Oc1cccc(Cl)c1)C(F)(F)F
InChIKey: DBTIALADKQUNTD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as inhibition of LPS-stimulated PGE2 production
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.72, ALogP 3.79, HBA 4, HBD 1, PSA 68.29, QED 0.91
Compound (SMILES): NCC(O)c1cccc(C(F)(F)F)c1
InChIKey: RRBRWAPWPGAJMA-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Activity of human wild type PNMT assessed as phenylethanolamine methylation
Measurement: Kd = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 205.18, ALogP 1.7, HBA 2, HBD 2, PSA 46.25, QED 0.77
Compound (SMILES): O=C1C[C@@H](NC[C@H](O)[C@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)CO)C(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
InChIKey: HLQKCKCFGSNOTB-QOGIZEENSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human NK2 receptor expressed in CHOK1 cells
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 1069.13
Compound (SMILES): O=S(=O)(Nc1ccncc1Oc1ccc(Cl)cc1)C(F)(F)F
InChIKey: JJMVXONVEGKMAM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as inhibition of calcium ionophore A-23187-stimulated platelet aggregation by measuring TXB2 production
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 352.72, ALogP 3.79, HBA 4, HBD 1, PSA 68.29, QED 0.91
Compound (SMILES): O=S(=O)(Nc1ccncc1Oc1ccc(Br)cc1)C(F)(F)F
InChIKey: PNIIWQXKUNOIFW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as inhibition of calcium ionophore A-23187-stimulated platelet aggregation by measuring TXB2 production
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 397.17, ALogP 3.9, HBA 4, HBD 1, PSA 68.29, QED 0.85
Compound (SMILES): COc1ccc(Oc2cnccc2NS(=O)(=O)C(F)(F)F)cc1
InChIKey: MDPRFMFQKOLHCO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as inhibition of calcium ionophore A-23187-stimulated platelet aggregation by measuring TXB2 production
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 348.3, ALogP 3.14, HBA 5, HBD 1, PSA 77.52, QED 0.9
Compound (SMILES): O=C1CC(NC(=O)[C@@H](O)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)CO)C(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
InChIKey: KBRMLVNUUIMOQW-PFBPGSCZSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human NK2 receptor expressed in CHOK1 cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 920.97, ALogP -4.09, HBA 15, HBD 14, PSA 341.59, QED 0.05
Compound (SMILES): O=C1C[C@@H](NC(=O)CN2CCC(O)CC2)C(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
InChIKey: UUKKYOLHPNEYSN-OGICNVKRSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human NK2 receptor expressed in CHOK1 cells
Measurement: Ki = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 721.86, ALogP 1.11, HBA 7, HBD 7, PSA 184.76, QED 0.14
Compound (SMILES): O=C1C[C@@H](NC(=O)CN2CCC[C@H]2CO)C(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
InChIKey: OSTUFFGVCVUJCF-QSZOUWMRSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human NK2 receptor expressed in CHOK1 cells
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 721.86, ALogP 1.11, HBA 7, HBD 7, PSA 184.76, QED 0.13
Compound (SMILES): CN1CCN(CC(=O)N[C@@H]2CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](Cc3ccccc3)CNC2=O)CC1
InChIKey: CWKSTWGKPGMEST-WNWUTZSISA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human NK2 receptor expressed in CHOK1 cells
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 720.87, ALogP 0.9, HBA 7, HBD 6, PSA 167.77, QED 0.15
Compound (SMILES): NC(=O)C1CCN(CC(=O)N[C@@H]2CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](Cc3ccccc3)CNC2=O)CC1
InChIKey: HHGHXNWCIDSTKU-WNWUTZSISA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human NK2 receptor expressed in CHOK1 cells
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 748.88, ALogP 0.85, HBA 7, HBD 7, PSA 207.62, QED 0.12
Compound (SMILES): O=C1C[C@@H](NC(=O)CN2CC[S+]([O-])CC2)C(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
InChIKey: UAEFQRFIAQDXBM-ODRDEDCPSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human NK2 receptor expressed in CHOK1 cells
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 739.9, ALogP 0.72, HBA 7, HBD 6, PSA 187.59, QED 0.14
Compound (SMILES): NS(=O)(=O)N1CCN(CC(=O)N[C@@H]2CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](Cc3ccccc3)CNC2=O)CC1
InChIKey: BZFUZGJXYGIQSB-ODRDEDCPSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human NK2 receptor expressed in CHOK1 cells
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 785.93, ALogP -0.52, HBA 8, HBD 7, PSA 227.93, QED 0.11
Compound (SMILES): O=C1C[C@@H](NC(=O)CN2CCC(N3CCCCC3)CC2)C(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
InChIKey: KGHTWDQPGSOHJN-BPSUTHQGSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human NK2 receptor expressed in CHOK1 cells
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 788.99, ALogP 2.61, HBA 7, HBD 6, PSA 167.77, QED 0.14
Compound (SMILES): O=C1C[C@@H](NC(=O)CN2CCC(N3CC[S+]([O-])CC3)CC2)C(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
InChIKey: PZCYLTFYSMEGDY-QJMCPCMJSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human NK2 receptor expressed in CHOK1 cells
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 823.03, ALogP 1.18, HBA 8, HBD 6, PSA 190.83, QED 0.13
Compound (SMILES): O=C1C[C@@H](NC(=O)CN2CCC(N3CCOCC3)CC2)C(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
InChIKey: FKXMTDOSYPOSDS-QJMCPCMJSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human NK2 receptor expressed in CHOK1 cells
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 790.97, ALogP 1.45, HBA 8, HBD 6, PSA 177, QED 0.14
Compound (SMILES): O=S(=O)(Nc1ccncc1Oc1ccc(Cl)cc1Cl)C(F)(F)F
InChIKey: KJCDNRSCHQWHKE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as inhibition of calcium ionophore A-23187-stimulated platelet aggregation by measuring TXB2 production
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 387.17, ALogP 4.44, HBA 4, HBD 1, PSA 68.29, QED 0.84
Compound (SMILES): O=S(=O)(Nc1ccncc1Oc1cc(Cl)cc(Cl)c1)C(F)(F)F
InChIKey: FFRZHBDCPOPMNK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as inhibition of LPS-stimulated PGE2 production
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.17, ALogP 4.44, HBA 4, HBD 1, PSA 68.29, QED 0.84
Compound (SMILES): CCS(=O)(=O)Nc1ccncc1Oc1ccccc1
InChIKey: FOUBNASCZPSQBW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as inhibition of calcium ionophore A-23187-stimulated platelet aggregation by measuring TXB2 production
Measurement: IC50 = 5340 nM (pChEMBL 5.269999980926514)
Descriptors: MW 278.33, ALogP 2.64, HBA 4, HBD 1, PSA 68.29, QED 0.91
Compound (SMILES): CCS(=O)(=O)Nc1ccncc1Oc1ccc(Cl)cc1
InChIKey: SNPVCUNFLUMOJV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as inhibition of calcium ionophore A-23187-stimulated platelet aggregation by measuring TXB2 production
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 312.78, ALogP 3.29, HBA 4, HBD 1, PSA 68.29, QED 0.92
Compound (SMILES): CCCS(=O)(=O)Nc1ccncc1Oc1ccccc1
InChIKey: LHXILNAQPGRTDA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as inhibition of LPS-stimulated PGE2 production
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.36, ALogP 3.03, HBA 4, HBD 1, PSA 68.29, QED 0.89
Compound (SMILES): CS(=O)(=O)Nc1ccncc1Sc1ccccc1
InChIKey: SQQJATJQZCRBEZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as inhibition of calcium ionophore A-23187-stimulated platelet aggregation by measuring TXB2 production
Measurement: IC50 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 280.37, ALogP 2.6, HBA 4, HBD 1, PSA 59.06, QED 0.93
Compound (SMILES): O=C(c1cccc(C(F)(F)F)c1)c1nccc2ccccc12
InChIKey: QLIPZBRKYPXXDT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor transfected in CHO cells by [35]GTPgamma binding assay
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 301.27, ALogP 4.48, HBA 2, HBD 0, PSA 29.96, QED 0.65
Compound (SMILES): O=S(=O)(Nc1ccncc1Sc1ccccc1)C(F)(F)F
InChIKey: ALOKHRRVYXMQQV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as inhibition of calcium ionophore A-23187-stimulated platelet aggregation by measuring TXB2 production
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 334.34, ALogP 3.49, HBA 4, HBD 1, PSA 59.06, QED 0.93
Compound (SMILES): O=S(=O)(Nc1ccncc1Nc1ccccc1)C(F)(F)F
InChIKey: JLNFQYSZNBKQDV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as inhibition of calcium ionophore A-23187-stimulated platelet aggregation by measuring TXB2 production
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 317.29, ALogP 3.09, HBA 4, HBD 2, PSA 71.09, QED 0.91
Compound (SMILES): CN(c1ccccc1)c1cnccc1NS(=O)(=O)C(F)(F)F
InChIKey: FNALGEDMFJISPC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as inhibition of calcium ionophore A-23187-stimulated platelet aggregation by measuring TXB2 production
Measurement: IC50 = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 331.32, ALogP 3.11, HBA 4, HBD 1, PSA 62.3, QED 0.93
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccc(O)cc12)c1cscn1)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1
InChIKey: ZUDPNSAXFSEWCD-SANMLTNESA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human liver CYP1A2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 551.67, ALogP 7.16, HBA 7, HBD 3, PSA 108.97, QED 0.2
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc4c(c3)CN([C@@H](CCC(=O)O)C(=O)O)C4=O)cnc2n1
InChIKey: NYPQVENKFXVRKJ-ZDUSSCGKSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR
Measurement: Ki = 0.034 nM (pChEMBL 10.470000267028809)
Descriptors: MW 452.43, ALogP 0.47, HBA 10, HBD 5, PSA 210.54, QED 0.32
Compound (SMILES): O=S(=O)(Nc1ccncc1[S+]([O-])c1ccccc1)C(F)(F)F
InChIKey: ZQMGNORHKBCQLC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as inhibition of LPS-stimulated PGE2 production
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.34, ALogP 2.51, HBA 4, HBD 1, PSA 82.12, QED 0.86
Compound (SMILES): CS(=O)(=O)Nc1ccncc1S(=O)(=O)c1ccccc1
InChIKey: SOPBUVAOCUWCBZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as inhibition of LPS-stimulated PGE2 production
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.37, ALogP 1.29, HBA 5, HBD 1, PSA 93.2, QED 0.92
Compound (SMILES): O=S(=O)(c1ccccc1)c1cnccc1NS(=O)(=O)C(F)(F)F
InChIKey: JDUAPUNMRHXADZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as inhibition of LPS-stimulated PGE2 production
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.34, ALogP 2.18, HBA 5, HBD 1, PSA 93.2, QED 0.9
Compound (SMILES): CCOC(=O)C1=CCCCC1S(=O)(=O)Nc1ccc(F)cc1Cl
InChIKey: LEEIJTHMHDMWLJ-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of human TLR4 expressed in HEK-Blue cells assessed as decrease in LPS-induced TLR4 response incubated for 1 hr followed by LPS stimulation and further incubated for 22 hrs by cell based reporter assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 361.82, ALogP 3.26, HBA 4, HBD 1, PSA 72.47, QED 0.82
Compound (SMILES): CCCS(=O)(=O)Nc1ccncc1Oc1ccc(Cl)cc1
InChIKey: KFZSJIORILAODE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as inhibition of calcium ionophore A-23187-stimulated platelet aggregation by measuring TXB2 production
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 326.81, ALogP 3.68, HBA 4, HBD 1, PSA 68.29, QED 0.88
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc2c(c1)CN([C@@H](CCC(=O)O)C(=O)O)C2=O
InChIKey: UIARGCHPFVNYFP-AWEZNQCLSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 466.46, ALogP 0.49, HBA 10, HBD 4, PSA 201.75, QED 0.36
Compound (SMILES): CN1C2CCC1[C@@H](c1ccccc1)[C@@H](c1ccccc1)C2
InChIKey: URXGPOFPBIBVGT-NBDWZHNGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 277.41, ALogP 4.42, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): Cc1ccc([C@H]2CC3CCC([C@H]2c2ccccc2)N3C)cc1
InChIKey: YJWQTICONBXOHT-KOQKOIQBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 1.96 nM (pChEMBL 8.710000038146973)
Descriptors: MW 291.44, ALogP 4.73, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): O=C1CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)CN1
InChIKey: PRRYSNSLFNBYDL-IGBKUBFESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards Tachykinin receptor 2
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 565.67, ALogP 2.56, HBA 4, HBD 5, PSA 132.19, QED 0.25
Compound (SMILES): O=C1CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccc(Cl)c(Cl)c2)CN1
InChIKey: OJSAKYLSCHVDCQ-MGONOCMRSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards Tachykinin receptor 2
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 634.56, ALogP 3.87, HBA 4, HBD 5, PSA 132.19, QED 0.22
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc4c(c3)CN(C(CCC(=O)O)C(=O)O)C4=O)cnc2n1
InChIKey: NYPQVENKFXVRKJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR
Measurement: Ki = 0.077 nM (pChEMBL 10.109999656677246)
Descriptors: MW 452.43, ALogP 0.47, HBA 10, HBD 5, PSA 210.54, QED 0.32
Compound (SMILES): Cc1ccc([C@@H]2C3CCC(C[C@@H]2c2ccccc2)N3C)cc1
InChIKey: PSPJUVHWZINCFD-KOQKOIQBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 291.44, ALogP 4.73, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): N#Cc1ccc2[nH]cc(CCC(=O)NCCCCCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)c2c1
InChIKey: PBSOJOMZHQNAPL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 528.1, ALogP 6.84, HBA 4, HBD 3, PSA 93.6, QED 0.19
Compound (SMILES): O=C(/C=C/c1c[nH]c2ccccc12)NCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: GFHYZPMZHCOIER-DTQAZKPQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 501.07, ALogP 7.05, HBA 3, HBD 3, PSA 69.81, QED 0.16
Compound (SMILES): O=C(NCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)c1c[nH]c2ccccc12
InChIKey: WRZLBZPGOSUCKT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 461.01, ALogP 6.26, HBA 3, HBD 3, PSA 69.81, QED 0.27
Compound (SMILES): CCCCCCc1ccc(OCCCCCCCCCCCCCCCC(=O)Nc2ccc(O)cc2)cc1O
InChIKey: FTBJARSEIHMQIW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in COS cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 539.8, ALogP 9.7, HBA 4, HBD 3, PSA 78.79, QED 0.1
Compound (SMILES): CCCCCCc1ccc(O)cc1OCCCCCC(=O)NCCO
InChIKey: NGIJVMLOULTUEK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in COS cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 351.49, ALogP 3.56, HBA 4, HBD 3, PSA 78.79, QED 0.45
Compound (SMILES): O=C(NCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)c1c[nH]c2ccccc12
InChIKey: BNYZFCXUCLRASW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 475.04, ALogP 6.65, HBA 3, HBD 3, PSA 69.81, QED 0.24
Compound (SMILES): O=C(NCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)c1c[nH]c2ccccc12
InChIKey: FAYCJMALFQZDBF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of AchE in bovine erythrocytes
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 489.06, ALogP 7.04, HBA 3, HBD 3, PSA 69.81, QED 0.21
Compound (SMILES): CCCCCCc1ccc(O)cc1OCCCCCC(=O)NC1CC1
InChIKey: NLOANKFTZFYEME-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in COS cells
Measurement: Ki = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 347.5, ALogP 4.73, HBA 3, HBD 2, PSA 58.56, QED 0.51
Compound (SMILES): O=C(NCCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)c1c[nH]c2ccccc12
InChIKey: NTWXQLUPCDPUOH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 503.09, ALogP 7.43, HBA 3, HBD 3, PSA 69.81, QED 0.19
Compound (SMILES): CCCCCCc1ccc(O)cc1OCCCCCCCCCCC(=O)NCCO
InChIKey: HOPYBJSZIHJCOZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in COS cells
Measurement: Ki = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 421.62, ALogP 5.51, HBA 4, HBD 3, PSA 78.79, QED 0.26
Compound (SMILES): CCCCCCc1ccc(O)cc1OCCCCCCCCCCC(=O)NC1CC1
InChIKey: BHJRHOCTESKVMJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in COS cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 417.63, ALogP 6.68, HBA 3, HBD 2, PSA 58.56, QED 0.26
Compound (SMILES): O=C(Cc1c[nH]c2ccccc12)NCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: NFWZCWJFWPWUFN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 503.09, ALogP 6.97, HBA 3, HBD 3, PSA 69.81, QED 0.19
Compound (SMILES): CCCCCc1cc(O)cc(OCCCCCC(=O)NC2CC2)c1
InChIKey: HBILZCDAOBDBDT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in COS cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 333.47, ALogP 4.34, HBA 3, HBD 2, PSA 58.56, QED 0.56
Compound (SMILES): CCCCCCc1ccc(O)cc1OCCCCCCCCCCC(=O)Nc1ccc(O)cc1
InChIKey: SBZUBYZOOZUSIW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in COS cells
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 469.67, ALogP 7.75, HBA 4, HBD 3, PSA 78.79, QED 0.15
Compound (SMILES): O=C(Cc1c[nH]c2ccc(Br)cc12)NCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: FEAVRTOEDVZKCJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 581.99, ALogP 7.73, HBA 3, HBD 3, PSA 69.81, QED 0.16
Compound (SMILES): CCCCCc1cc(O)cc(OCCCCCCCCCCC(=O)NCCO)c1
InChIKey: DRWQZEYHAAXGEF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in COS cells
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 407.6, ALogP 5.12, HBA 4, HBD 3, PSA 78.79, QED 0.3
Compound (SMILES): CCCCCc1cc(O)cc(OCCCCCCCCCCC(=O)NC2CC2)c1
InChIKey: XFHZHCKWTBGPFD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in COS cells
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 403.61, ALogP 6.29, HBA 3, HBD 2, PSA 58.56, QED 0.3
Compound (SMILES): CCCCCCc1ccc(O)cc1OCCCCCCCCCCCCCCCC(=O)NC1CC1
InChIKey: RMFDZJAPAYUPPP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in COS cells
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 487.77, ALogP 8.63, HBA 3, HBD 2, PSA 58.56, QED 0.15
Compound (SMILES): CCCCCCc1ccc(O)cc1OCCCCCCCCCCCCCCCC(=O)Nc1ccc(O)cc1
InChIKey: DZANRVXBELFXLH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in COS cells
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 539.8, ALogP 9.7, HBA 4, HBD 3, PSA 78.79, QED 0.1
Compound (SMILES): O=C(CCCc1c[nH]c2ccccc12)NCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: WIIKLWSNLFQLLL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 503.09, ALogP 6.97, HBA 3, HBD 3, PSA 69.81, QED 0.19
Compound (SMILES): CCCCCc1cc(O)cc(OCCCCCCCCCCC(=O)Nc2ccc(O)cc2)c1
InChIKey: GQUAMONQHZIZKG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in COS cells
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 455.64, ALogP 7.36, HBA 4, HBD 3, PSA 78.79, QED 0.17
Compound (SMILES): CCCCCc1cc(O)cc(OCCCCCCCCCCCCCCCC(=O)NCCO)c1
InChIKey: DJYFFLMDZIXFAH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in COS cells
Measurement: Ki = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 477.73, ALogP 7.07, HBA 4, HBD 3, PSA 78.79, QED 0.15
Compound (SMILES): CCCCC/C=C/C/C=C\C/C=C/C/C=C/CCCC(=O)NCCO
InChIKey: LGEQQWMQCRIYKG-KRVWOSPUSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at TRPM8 (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 347.54, ALogP 5.24, HBA 2, HBD 2, PSA 49.33, QED 0.3
Compound (SMILES): Cc1c(C(=O)c2cccc3ccccc23)c2cccc3c2n1[C@H](CN1CCOCC1)CO3
InChIKey: HQVHOQAKMCMIIM-HXUWFJFHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human recombinant CB1 receptor
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 426.52, ALogP 4.6, HBA 5, HBD 0, PSA 43.7, QED 0.45
Compound (SMILES): O=C(CCCc1c[nH]c2ccccc12)NCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: XXQFKMLSSFZKTL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of AchE in bovine erythrocytes
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 517.12, ALogP 7.36, HBA 3, HBD 3, PSA 69.81, QED 0.17
Compound (SMILES): CCCCCc1cc(O)cc(OCCCCCCCCCCCCCCCC(=O)NC2CC2)c1
InChIKey: ZCFMDXLPNKCBKT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in COS cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 473.74, ALogP 8.24, HBA 3, HBD 2, PSA 58.56, QED 0.17
Compound (SMILES): CCCCCc1cc(O)cc(OCCCCCCCCCCCCCCCC(=O)Nc2ccc(O)cc2)c1
InChIKey: UJYLRVFYGHERPS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in COS cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 525.77, ALogP 9.31, HBA 4, HBD 3, PSA 78.79, QED 0.11
Compound (SMILES): Cn1cc(C(=O)NCCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c2ccccc21
InChIKey: XLZKWRHITDAXOX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 503.09, ALogP 7.05, HBA 4, HBD 2, PSA 58.95, QED 0.23
Compound (SMILES): O=C(NCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)c1n[nH]c2ccccc12
InChIKey: XYRVXZVCEIJZMQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of AchE in bovine erythrocytes
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 490.05, ALogP 6.44, HBA 4, HBD 3, PSA 82.7, QED 0.22
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)NCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: YYNNNHICPRTURU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 454.62, ALogP 5.93, HBA 3, HBD 3, PSA 69.81, QED 0.26
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)NCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: MZIDLDQPPBIKHJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 489.06, ALogP 6.58, HBA 3, HBD 3, PSA 69.81, QED 0.22
Compound (SMILES): O=C(CCOc1c[nH]c2ccccc12)NCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: IXWRDMDQHRVXPS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of AchE in bovine erythrocytes
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 505.06, ALogP 6.42, HBA 4, HBD 3, PSA 79.04, QED 0.21
Compound (SMILES): O=C(CCOc1c[nH]c2ccccc12)NCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: XQNXEBIMAZOJIM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of AchE in bovine erythrocytes
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 519.09, ALogP 6.81, HBA 4, HBD 3, PSA 79.04, QED 0.18
Compound (SMILES): O=C(CCCCCCCCCCOc1cccc(O)c1)NCCO
InChIKey: JWPDWDOGYQTJJE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in COS cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 337.46, ALogP 3.39, HBA 4, HBD 3, PSA 78.79, QED 0.45
Compound (SMILES): O=C(CCCCCCCCCCOc1cccc(O)c1)NC1CC1
InChIKey: CQJXAIXGVLDTKT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in COS cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.47, ALogP 4.56, HBA 3, HBD 2, PSA 58.56, QED 0.52
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)NCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: CPLGYLJHIKGTTM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AchE
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 503.09, ALogP 6.97, HBA 3, HBD 3, PSA 69.81, QED 0.19
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)NCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: FHBDDQZHQPRYJX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AchE
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 517.12, ALogP 7.36, HBA 3, HBD 3, PSA 69.81, QED 0.17
Compound (SMILES): O=C(CCOc1c[nH]c2ccccc12)NCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: QAGXISPTVQTZFB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of AchE in bovine erythrocytes
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 533.12, ALogP 7.2, HBA 4, HBD 3, PSA 79.04, QED 0.16
Compound (SMILES): O=C(CCCCCCCCCCOc1cccc(O)c1)Nc1ccc(O)cc1
InChIKey: VGFRZWCDDHFTSG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in COS cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 385.5, ALogP 5.63, HBA 4, HBD 3, PSA 78.79, QED 0.31
Compound (SMILES): O=C(CCCCCCCCCCCCCCCOc1cccc(O)c1)NCCO
InChIKey: LQGWURAEMXARMO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in COS cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 407.6, ALogP 5.34, HBA 4, HBD 3, PSA 78.79, QED 0.27
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)NCCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: CANCFHBYJYSQSR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of AchE in bovine erythrocytes
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 531.14, ALogP 7.75, HBA 3, HBD 3, PSA 69.81, QED 0.15
Compound (SMILES): O=C(CCCCCCCCCCCCCCCOc1cccc(O)c1)NC1CC1
InChIKey: OJUXAQNBCOQSTL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in COS cells
Measurement: Ki = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 403.61, ALogP 6.51, HBA 3, HBD 2, PSA 58.56, QED 0.27
Compound (SMILES): O=C(CCCCCCCCCCCCCCCOc1cccc(O)c1)Nc1ccc(O)cc1
InChIKey: LBMZOGXFQCYTOA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in COS cells
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 455.64, ALogP 7.58, HBA 4, HBD 3, PSA 78.79, QED 0.16
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)NCCCCCCCCCc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: TUUYZMNXDBPOHR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of AchE in bovine erythrocytes
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 530.16, ALogP 8.27, HBA 2, HBD 2, PSA 57.78, QED 0.17
Compound (SMILES): CN(C)CCCn1c(N)nc2ccc3c(c21)CC(CN(C)C)O3
InChIKey: PFHMRNGLRJXGSW-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Binding affinity to HCV NS5B polymerase
Measurement: Kd = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 317.44, ALogP 1.44, HBA 6, HBD 1, PSA 59.55, QED 0.87
Compound (SMILES): CCCCCCc1ccc(OCCCCCC(=O)NCCO)cc1O
InChIKey: PDLINZSQSWJTPO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in COS cells
Measurement: Ki = 6430 nM (pChEMBL 5.190000057220459)
Descriptors: MW 351.49, ALogP 3.56, HBA 4, HBD 3, PSA 78.79, QED 0.45