lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CCC2)CC4)cc1
InChIKey: WFGYABIAABXTFI-KJYTXNCISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 400.61, ALogP 6.16, HBA 2, HBD 1, PSA 15.27, QED 0.65
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CC1)CC3
InChIKey: XQGIJHKNYXVEPO-VXQMPNGUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 415.58, ALogP 5.8, HBA 2, HBD 2, PSA 44.37, QED 0.66
Compound (SMILES): COc1ccc(Nc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CCC2)CC4)cc1
InChIKey: SUXXOTJQDOHOGI-KJYTXNCISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 416.61, ALogP 6.3, HBA 3, HBD 1, PSA 24.5, QED 0.62
Compound (SMILES): CCCCC(O)c1cc2c(cc1O)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: GQWPDLSVCAIXST-WSMVQKIJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 397.6, ALogP 5.47, HBA 3, HBD 2, PSA 43.7, QED 0.67
Compound (SMILES): C[N+]1(C)CCCC1c1ccc(C(c2ccccc2)C2CCCCC2)o1.[I-]
InChIKey: FZOPTRUFUOFHSM-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human cloned muscarinic M1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 338.52, ALogP 5.9, HBA 1, HBD 0, PSA 13.14, QED 0.63
Compound (SMILES): CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: STECJAGHUSJQJN-FWXGHANASA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity towards rat Muscarinic acetylcholine receptor M1 was determined
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 303.36, ALogP 0.92, HBA 5, HBD 1, PSA 62.3, QED 0.66
Compound (SMILES): Ic1ccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CCC2)CC4)cc1
InChIKey: ANRBPZIHUJJUFY-KJYTXNCISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 526.51, ALogP 6.76, HBA 2, HBD 1, PSA 15.27, QED 0.43
Compound (SMILES): CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(NC(=O)Nc2ccc(I)cc2)cc13
InChIKey: PNKGWKXKIPIROR-BGWNEDDSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 501.41, ALogP 5.62, HBA 2, HBD 2, PSA 44.37, QED 0.52
Compound (SMILES): O=C(Nc1ccc(I)cc1)Nc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CC1)CC3
InChIKey: NPYVOXBQYYFMIU-VXQMPNGUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 541.48, ALogP 6.4, HBA 2, HBD 2, PSA 44.37, QED 0.44
Compound (SMILES): CN1CCCC1c1ccc(C(O)(c2ccccc2)c2ccccc2)o1
InChIKey: CHXGLJOIUDBPTI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human cloned muscarinic M1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 333.43, ALogP 4.33, HBA 3, HBD 1, PSA 36.61, QED 0.77
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Nc3ccnc4ccc(N)cc34)c2)cc1
InChIKey: VOLXCNVOKHMTKN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of N,N'-(2,2'-(3,3'-disulfanediylbis(2,5-dioxopyrrolidine-3,1-diyl))bis(ethane-2,1-diyl))bis(2-(3-(3-tert-butyl-5-(3-naphthalen-1-ylureido)-1H-pyrazol-1-yl)phenylamino)acetamide) from inactive form of p38alpha expressed in Escherichia coli BL21(DE3) cells by enzyme fragment complementation assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 505.63, ALogP 7, HBA 6, HBD 4, PSA 109.89, QED 0.19
Compound (SMILES): CCCCCCCCCC(O)c1cc2c(cc1O)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: FMPXAWVIKDQKEF-PWQGVFBWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 467.74, ALogP 7.42, HBA 3, HBD 2, PSA 43.7, QED 0.33
Compound (SMILES): CN1CCCC1c1ccc(C(O)(c2ccccc2)C2CCCCC2)o1
InChIKey: MVNBPMNELMRFMU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human cloned muscarinic M1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 339.48, ALogP 4.86, HBA 3, HBD 1, PSA 36.61, QED 0.86
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCSC)C(=O)O
InChIKey: CCSLDPRIOIIDEU-QXKNQTRRSA-N
Target: Cysteine synthase (SINGLE PROTEIN), Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd)
UniProt: P45040
Assay: Binding affinity to Haemophilus influenzae O-acetylserine sulfhydrylase expressed in Escherichia coli BL21 (DE3) by fluorescence emission spectra analysis
Measurement: Kd = 43651.58 nM (pChEMBL 4.360000133514404)
Descriptors: MW 603.74, ALogP -2.07, HBA 9, HBD 8, PSA 265.9, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCSC)C(=O)O
InChIKey: SRJOWBQGWKDBEP-OVVMPSBWSA-N
Target: Cysteine synthase (SINGLE PROTEIN), Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd)
UniProt: P45040
Assay: Binding affinity to Haemophilus influenzae O-acetylserine sulfhydrylase expressed in Escherichia coli BL21 (DE3) by fluorescence emission spectra analysis
Measurement: Kd = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 676.8, ALogP -1.39, HBA 9, HBD 9, PSA 281.69, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCSC)C(=O)O
InChIKey: LMNCZVDPDRQRKJ-BVRLQDJESA-N
Target: Cysteine synthase (SINGLE PROTEIN), Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd)
UniProt: P45040
Assay: Binding affinity to Haemophilus influenzae O-acetylserine sulfhydrylase expressed in Escherichia coli BL21 (DE3) by fluorescence emission spectra analysis
Measurement: Kd = 25703.96 nM (pChEMBL 4.590000152587891)
Descriptors: MW 654.74, ALogP -1.56, HBA 10, HBD 9, PSA 280.34, QED 0.08
Compound (SMILES): O=C(Nc1ccc(I)cc1)Nc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: JNWVOPIDONHTEO-DKRHUIDYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 555.5, ALogP 6.79, HBA 2, HBD 2, PSA 44.37, QED 0.41
Compound (SMILES): OCCCCCCCCCCC(O)c1cc2c(cc1O)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: HHNCJVQHWLEDNL-XZFDLDDJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 497.76, ALogP 6.79, HBA 4, HBD 3, PSA 63.93, QED 0.26
Compound (SMILES): O=C(CCCCC(=O)NCc1cc2c(cc1O)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)NCc1cc2c(cc1O)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: SASYVZQJYOBALW-DOCOXLHXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 791.13, ALogP 8.31, HBA 6, HBD 4, PSA 105.14, QED 0.15
Compound (SMILES): C[N+]1(C)CCCC1c1ccc(C(O)(c2ccccc2)C2CCCCC2)o1.[I-]
InChIKey: BEZNQWHLSZMASN-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human cloned muscarinic M1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 2.089 nM (pChEMBL 8.680000305175781)
Descriptors: MW 354.51, ALogP 5.01, HBA 2, HBD 1, PSA 33.37, QED 0.78
Compound (SMILES): C[N+]1(C)CCC[C@@H]1c1ccc([C@](O)(c2ccccc2)C2CCCCC2)o1.[I-]
InChIKey: BEZNQWHLSZMASN-ZOLWKPHLSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human cloned muscarinic M1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 0.6918 nM (pChEMBL 9.15999984741211)
Descriptors: MW 354.51, ALogP 5.01, HBA 2, HBD 1, PSA 33.37, QED 0.78
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCSC)C(=O)O
InChIKey: RAFXPIABHGMUPM-XPIIOQNOSA-N
Target: Cysteine synthase (SINGLE PROTEIN), Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd)
UniProt: P45040
Assay: Binding affinity to Haemophilus influenzae O-acetylserine sulfhydrylase expressed in Escherichia coli BL21 (DE3) by fluorescence emission spectra analysis
Measurement: Kd = 38904.51 nM (pChEMBL 4.409999847412109)
Descriptors: MW 619.7, ALogP -3.25, HBA 10, HBD 9, PSA 303.2, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCSC)C(=O)O
InChIKey: QCIPPDAXYKNXAS-RFFIOGFISA-N
Target: Cysteine synthase (SINGLE PROTEIN), Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd)
UniProt: P45040
Assay: Binding affinity to Haemophilus influenzae O-acetylserine sulfhydrylase expressed in Escherichia coli BL21 (DE3) by fluorescence emission spectra analysis
Measurement: Kd = 60255.96 nM (pChEMBL 4.21999979019165)
Descriptors: MW 626.73, ALogP -2.05, HBA 10, HBD 9, PSA 263.27, QED 0.08
Compound (SMILES): c1ccc(Nc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CCC2)CC4)cc1
InChIKey: JXXVPNRGUCGAEU-WYMJOSIYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 386.58, ALogP 6.29, HBA 2, HBD 1, PSA 15.27, QED 0.66
Compound (SMILES): CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1cc(CO)c(O)cc13
InChIKey: BPBSRBFSNMZXSP-YXJHDRRASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 287.4, ALogP 2.57, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): CN1CCC[C@@H]1c1ccc([C@](O)(c2ccccc2)C2CCCCC2)o1
InChIKey: MVNBPMNELMRFMU-KNQAVFIVSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human cloned muscarinic M1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 339.48, ALogP 4.86, HBA 3, HBD 1, PSA 36.61, QED 0.86
Compound (SMILES): CN1CCC[C@H]1c1ccc([C@](O)(c2ccccc2)C2CCCCC2)o1
InChIKey: MVNBPMNELMRFMU-UGKGYDQZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human cloned muscarinic M1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 339.48, ALogP 4.86, HBA 3, HBD 1, PSA 36.61, QED 0.86
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Nc3ccnc4ccc([N+](=O)[O-])cc34)c2)cc1
InChIKey: CWMPJFRIKZETON-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of N,N'-(2,2'-(3,3'-disulfanediylbis(2,5-dioxopyrrolidine-3,1-diyl))bis(ethane-2,1-diyl))bis(2-(3-(3-tert-butyl-5-(3-naphthalen-1-ylureido)-1H-pyrazol-1-yl)phenylamino)acetamide) from inactive form of p38alpha expressed in Escherichia coli BL21(DE3) cells by enzyme fragment complementation assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 535.61, ALogP 7.32, HBA 7, HBD 3, PSA 127.01, QED 0.15
Compound (SMILES): COc1ccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CC2)CC4)cc1
InChIKey: CHHRPKMGZRRHBF-KJYTXNCISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 416.61, ALogP 5.78, HBA 3, HBD 1, PSA 24.5, QED 0.65
Compound (SMILES): COc1ccc(CN(Cc2ccc(OC)cc2)c2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CC2)CC4)cc1
InChIKey: JOAAHOIEFIBOCR-DFOKCWARSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 536.76, ALogP 7.38, HBA 4, HBD 0, PSA 24.94, QED 0.28
Compound (SMILES): OCc1cc2c(cc1O)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: FLYORQXPCWUWNO-CZTZKLFOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 341.5, ALogP 3.74, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1cc(CNCc2ccccc2)c(O)cc13
InChIKey: BGGKLNVUQJUZIE-QQKQFIJSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 376.54, ALogP 4.37, HBA 3, HBD 2, PSA 35.5, QED 0.83
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2cccc([N+](=O)[O-])c2)n1
InChIKey: CAAUAHMTZOTHGG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of N,N'-(2,2'-(3,3'-disulfanediylbis(2,5-dioxopyrrolidine-3,1-diyl))bis(ethane-2,1-diyl))bis(2-(3-(3-tert-butyl-5-(3-naphthalen-1-ylureido)-1H-pyrazol-1-yl)phenylamino)acetamide) from inactive form of p38alpha expressed in Escherichia coli BL21(DE3) cells by enzyme fragment complementation assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 379.42, ALogP 4.72, HBA 5, HBD 2, PSA 102.09, QED 0.51
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2cccc([N+](=O)[O-])c2)n1
InChIKey: QMJQHTTXRJIVJD-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Binding affinity to human acrylodan-labeled N-terminal His-tagged DDR2 (558 to 855 aa) by FLiK assay
Measurement: Kd = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 413.87, ALogP 5.38, HBA 5, HBD 2, PSA 102.09, QED 0.44
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Nc3ccnc4ccccc34)c2)cc1
InChIKey: SRNCLFNWGMXJLX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of N,N'-(2,2'-(3,3'-disulfanediylbis(2,5-dioxopyrrolidine-3,1-diyl))bis(ethane-2,1-diyl))bis(2-(3-(3-tert-butyl-5-(3-naphthalen-1-ylureido)-1H-pyrazol-1-yl)phenylamino)acetamide) from inactive form of p38alpha expressed in Escherichia coli BL21(DE3) cells by enzyme fragment complementation assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 490.61, ALogP 7.41, HBA 5, HBD 3, PSA 83.87, QED 0.24
Compound (SMILES): CCC(=O)Nc1ccc2nccc(Nc3cccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(C)cc4)c3)c2c1
InChIKey: NOYDIAJXEFJPNS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of N,N'-(2,2'-(3,3'-disulfanediylbis(2,5-dioxopyrrolidine-3,1-diyl))bis(ethane-2,1-diyl))bis(2-(3-(3-tert-butyl-5-(3-naphthalen-1-ylureido)-1H-pyrazol-1-yl)phenylamino)acetamide) from inactive form of p38alpha expressed in Escherichia coli BL21(DE3) cells by enzyme fragment complementation assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 561.69, ALogP 7.76, HBA 6, HBD 4, PSA 112.97, QED 0.16
Compound (SMILES): CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(OC(=O)Nc2ccc(I)cc2)cc13
InChIKey: YGDGBZQTGCWFHN-BGWNEDDSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 502.4, ALogP 5.59, HBA 3, HBD 1, PSA 41.57, QED 0.54
Compound (SMILES): CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1cc2c(cc13)OCN(Cc1ccccc1)C2
InChIKey: HVKOBAHQAQCNNS-GGBSJPMNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 388.56, ALogP 4.73, HBA 3, HBD 0, PSA 15.71, QED 0.74
Compound (SMILES): O/N=C\c1cc2c(cc1O)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: UMKNDEDREMEMFE-BBYGMBFDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 354.49, ALogP 4.06, HBA 4, HBD 2, PSA 56.06, QED 0.49
Compound (SMILES): CN1CCC[C@@H]1c1ccc([C@@](O)(c2ccccc2)C2CCCCC2)o1
InChIKey: MVNBPMNELMRFMU-DENIHFKCSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human cloned muscarinic M1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 339.48, ALogP 4.86, HBA 3, HBD 1, PSA 36.61, QED 0.86
Compound (SMILES): CN1CCC[C@H]1c1ccc([C@@](O)(c2ccccc2)C2CCCCC2)o1
InChIKey: MVNBPMNELMRFMU-SIKLNZKXSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human cloned muscarinic M1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 339.48, ALogP 4.86, HBA 3, HBD 1, PSA 36.61, QED 0.86
Compound (SMILES): Ic1ccc(CN(Cc2ccc(I)cc2)c2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CCC2)CC4)cc1
InChIKey: KDCJWNPHQQJZSG-RRKBCBNCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 742.53, ALogP 8.96, HBA 2, HBD 0, PSA 6.48, QED 0.22
Compound (SMILES): O=C(Nc1ccc(I)cc1)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CC1)CC3
InChIKey: XLBQUYHGILHFJF-VXQMPNGUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 542.46, ALogP 6.37, HBA 3, HBD 1, PSA 41.57, QED 0.46
Compound (SMILES): O=C(Nc1ccc(I)cc1)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: WEVXIPWDOXZIKE-DKRHUIDYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 556.49, ALogP 6.76, HBA 3, HBD 1, PSA 41.57, QED 0.42
Compound (SMILES): c1ccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CC2)CC4)cc1
InChIKey: CDLAPAAACNSKLQ-WYMJOSIYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 386.58, ALogP 5.77, HBA 2, HBD 1, PSA 15.27, QED 0.7
Compound (SMILES): CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(NC(=O)Nc2ccccc2)cc13
InChIKey: CVZRQQXQPKBKNJ-BGWNEDDSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 375.52, ALogP 5.02, HBA 2, HBD 2, PSA 44.37, QED 0.77
Compound (SMILES): NCc1cc2c(cc1O)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: BVZDPPQQURIBAR-CZTZKLFOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 340.51, ALogP 3.71, HBA 3, HBD 2, PSA 49.49, QED 0.88
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Nc3ncnc4ccc(N)cc34)cc2)cc1
InChIKey: OTFRCXFNVJKZID-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of N,N'-(2,2'-(3,3'-disulfanediylbis(2,5-dioxopyrrolidine-3,1-diyl))bis(ethane-2,1-diyl))bis(2-(3-(3-tert-butyl-5-(3-naphthalen-1-ylureido)-1H-pyrazol-1-yl)phenylamino)acetamide) from inactive form of p38alpha expressed in Escherichia coli BL21(DE3) cells by enzyme fragment complementation assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 506.61, ALogP 6.39, HBA 7, HBD 4, PSA 122.78, QED 0.2
Compound (SMILES): CN1CCCC1c1ccc(C(c2ccccc2)c2ccccc2)o1
InChIKey: GTXZQPRWWKNJQL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human cloned muscarinic M1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 317.43, ALogP 5.23, HBA 2, HBD 0, PSA 16.38, QED 0.66
Compound (SMILES): CN1CCCC1c1ccc(C(c2ccccc2)C2CCCCC2)o1
InChIKey: WHZBQLWHOPDIPC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human cloned muscarinic M1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 323.48, ALogP 5.76, HBA 2, HBD 0, PSA 16.38, QED 0.71
Compound (SMILES): C[N+]1(C)CCC[C@H]1c1ccc([C@](O)(c2ccccc2)C2CCCCC2)o1.[I-]
InChIKey: BEZNQWHLSZMASN-WCRWPNQISA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human cloned muscarinic M1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 354.51, ALogP 5.01, HBA 2, HBD 1, PSA 33.37, QED 0.78
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(-c2cccc([N+](=O)[O-])c2)n1
InChIKey: GYFKBVBCLVBDJM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to p38alpha
Measurement: Kd = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 429.48, ALogP 5.88, HBA 5, HBD 2, PSA 102.09, QED 0.31
Compound (SMILES): Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Cl)cc2)c1
InChIKey: RYCUVZMYBSSMAE-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Binding affinity to human acrylodan-labeled N-terminal His-tagged DDR2 (558 to 855 aa) by FLiK assay
Measurement: Kd = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 382.89, ALogP 5.78, HBA 3, HBD 2, PSA 58.95, QED 0.6
Compound (SMILES): Ic1ccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CC2)CC4)cc1
InChIKey: JVNZGKUQEQMIMB-WYMJOSIYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 512.48, ALogP 6.37, HBA 2, HBD 1, PSA 15.27, QED 0.47
Compound (SMILES): C[N+]1(C)CCC[C@@H]1c1ccc([C@@](O)(c2ccccc2)C2CCCCC2)o1.[I-]
InChIKey: BEZNQWHLSZMASN-KFWGXXPESA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human cloned muscarinic M1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 354.51, ALogP 5.01, HBA 2, HBD 1, PSA 33.37, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(C)cc2)cc1
InChIKey: FWZRHQBGQFAXCP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of N,N'-(2,2'-(3,3'-disulfanediylbis(2,5-dioxopyrrolidine-3,1-diyl))bis(ethane-2,1-diyl))bis(2-(3-(3-tert-butyl-5-(3-naphthalen-1-ylureido)-1H-pyrazol-1-yl)phenylamino)acetamide) from inactive form of p38alpha expressed in Escherichia coli BL21(DE3) cells by enzyme fragment complementation assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 362.48, ALogP 5.43, HBA 3, HBD 2, PSA 58.95, QED 0.65
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n1
InChIKey: XZLKYCWHZQUSFJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Zero point five μL of the test compounds (dissolved in N,N′-dimethylsulfoxide) were incubated with 48.5 μL of the fluorescence-quenched peptide substrate solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=εe-amino-n-capronic acid,Eu=Europium cryptate) and 1 μL of recombinant human BACE-1 protein (R&D systems) for 3 h at 30° C. in the 96 well half-area plate (black color plate,Costar). The substrate peptide was synthesized by reacting with Biotin-XSEVNLDAEFRHDSGC (Peptide Institute) and Cryptate TBPCOOH mono SMP (CIS bio international). The final concentration of the substrate peptide and recombinant human BACE-1 protein were 18 nM and 7.4 nM, respectively. The enzymatic reaction was performed in sodium acetate buffer (50 mM sodium acetate (pH 5.0), 0.008% Triton X-100). After the reaction, a 50 μL of 8.0 μg/mL Streptavidin-XL665 (CIS bio international) dissolved in phosphate buffer (150 mM K2HPO4KH2PO4 (pH 7.0), 0.008% Triton X-100, 0.8 M KF) was added.
Measurement: IC50 = 2278 nM (pChEMBL 5.639999866485596)
Descriptors: MW 505.76, ALogP 7.79, HBA 3, HBD 2, PSA 58.95, QED 0.38
Compound (SMILES): COc1ccc(Nc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CC2)CC4)cc1
InChIKey: PPVICXFDCXSVFQ-WYMJOSIYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.026 nM (pChEMBL 10.59000015258789)
Descriptors: MW 402.58, ALogP 5.91, HBA 3, HBD 1, PSA 24.5, QED 0.67
Compound (SMILES): CCCNCc1cc2c(cc1O)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: XCNXSKUANFFFIK-QQKQFIJSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 382.59, ALogP 4.75, HBA 3, HBD 2, PSA 35.5, QED 0.7
Compound (SMILES): Oc1cc2c(cc1CNCCCCNCc1cc3c(cc1O)[C@@]14CCCC[C@H]1[C@@H](C3)N(CC1CCC1)CC4)C[C@@H]1[C@@H]3CCCC[C@]23CCN1CC1CCC1
InChIKey: JFWLIVYAAPGDQO-PRSLZFPOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 735.11, ALogP 8.47, HBA 6, HBD 4, PSA 71, QED 0.15
Compound (SMILES): Oc1cc2c(cc1CNCCCCCCNCc1cc3c(cc1O)[C@@]14CCCC[C@H]1[C@@H](C3)N(CC1CCC1)CC4)C[C@@H]1[C@@H]3CCCC[C@]23CCN1CC1CCC1
InChIKey: RCNZFMKUXIDYPD-UBHOSDFBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 763.17, ALogP 9.25, HBA 6, HBD 4, PSA 71, QED 0.14
Compound (SMILES): Oc1cc2c(cc1CNCCCCCCCCNCc1cc3c(cc1O)[C@@]14CCCC[C@H]1[C@@H](C3)N(CC1CCC1)CC4)C[C@@H]1[C@@H]3CCCC[C@]23CCN1CC1CCC1
InChIKey: VUWAZZFVFHGBNI-SPKNWQAQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 791.22, ALogP 10.03, HBA 6, HBD 4, PSA 71, QED 0.12
Compound (SMILES): CCN(CCCCN(CC)Cc1cc2c(cc1O)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)Cc1cc2c(cc1O)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: DXDXYVBOUAWOII-SPKNWQAQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 791.22, ALogP 9.94, HBA 6, HBD 2, PSA 53.42, QED 0.18
Compound (SMILES): CCN(CCCCCCN(CC)Cc1cc2c(cc1O)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)Cc1cc2c(cc1O)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: RLDRTROZMJATIA-NTASORKHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 819.28, ALogP 10.72, HBA 6, HBD 2, PSA 53.42, QED 0.16
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Nc3ncnc4ccc(N)cc34)c2)cc1
InChIKey: NTLVXUKPLVSAJT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of N,N'-(2,2'-(3,3'-disulfanediylbis(2,5-dioxopyrrolidine-3,1-diyl))bis(ethane-2,1-diyl))bis(2-(3-(3-tert-butyl-5-(3-naphthalen-1-ylureido)-1H-pyrazol-1-yl)phenylamino)acetamide) from inactive form of p38alpha expressed in Escherichia coli BL21(DE3) cells by enzyme fragment complementation assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 506.61, ALogP 6.39, HBA 7, HBD 4, PSA 122.78, QED 0.2
Compound (SMILES): Cn1c(NC[C@@H](N)Cc2ccccc2)nc(-c2ccncc2)c(-c2ccc3ccccc3c2)c1=O
InChIKey: RQVKVJIRFKVPBF-VWLOTQADSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: Immobilized Metal Affinity Polarization (IMAP) Assay: The MAPK13 blocking activity of test compounds was determined using an immobilized metal affinity polarization (IMAP) assay containing activated MAPK13, FITC-labeled substrate, and test compound. Full-length 6-His-tagged MAPK13 and constitutively active GST-MKK6 were prepared as described below. Activated MAPK13 was generated in 50 mM Hepes, 10 mM MgCl2 and 1 mM DTT, containing 1 uM MAPK13, 2 uM MKK6 and 50 uM ATP for 1 h at 25° C. MKK6 was removed by incubation with glutathione SEPHAROSE 4B beads (GE Healthcare Biosciences). MAPK13 activation was confirmed by Western blot using anti-phospho-p38-MAPK (T180/Y182) antibody (R& D Systems, Minneapolis, Minn.). IMAP assays were performed in 96-well non-treated half-area black plates or 384-well black plates (Corning Inc., Corning, N.Y.) in a final reaction volume of 20 ul using the linear phase of the rate kinetics. Assay reactions contained 0-100 uM test compound, 5-35 nM (EC80) activated MAPK13, 3 uM.
Measurement: IC50 = 7736 nM (pChEMBL 5.110000133514404)
Descriptors: MW 461.57, ALogP 4.64, HBA 6, HBD 2, PSA 85.83, QED 0.37
Compound (SMILES): C[N+]1(C)CCCC1c1ccc(C(O)(c2ccccc2)c2ccccc2)o1.[I-]
InChIKey: KVJBFFFRSBLVFJ-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human cloned muscarinic M1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 23.44 nM (pChEMBL 7.630000114440918)
Descriptors: MW 348.47, ALogP 4.48, HBA 2, HBD 1, PSA 33.37, QED 0.71
Compound (SMILES): O=C(O)Cc1cs/c(=N\C(=O)S(=O)(=O)c2ccc3ccccc3c2)n1O
InChIKey: UIGUSOLCYULKAM-ICFOKQHNSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to human PHD2 by nondenaturing ESI-MS
Measurement: Kd < 1000 nM (pChEMBL 6)
Descriptors: MW 392.41, ALogP 2.06, HBA 7, HBD 2, PSA 126.03, QED 0.66
Compound (SMILES): CNc1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2cccc(C)c2n1
InChIKey: SOZJMQJCCKPSJW-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 782 nM (pChEMBL 6.110000133514404)
Descriptors: MW 415.47, ALogP 4.98, HBA 5, HBD 3, PSA 78.94, QED 0.41
Compound (SMILES): O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1
InChIKey: HUNGUWOZPQBXGX-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.54, ALogP 3.32, HBA 5, HBD 1, PSA 63.69, QED 0.56
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N3CCN(C)CC3)nc2c1
InChIKey: JKXMHWLJTNPRNY-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 677 nM (pChEMBL 6.170000076293945)
Descriptors: MW 484.58, ALogP 4.69, HBA 6, HBD 2, PSA 73.39, QED 0.41
Compound (SMILES): O=C1Nc2c(ccc(Cl)c2Cl)/C1=C/c1cc(Br)c(O)c(Br)c1
InChIKey: XXEUCGGVUVJTEB-BAQGIRSFSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human recombinant N-terminally 6X-His-tagged SIRT3 after 4 hrs in presence of NAD+ by fluorescent deacetylase assay
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 463.94, ALogP 5.72, HBA 2, HBD 2, PSA 49.33, QED 0.53
Compound (SMILES): CCCN(CCN1CCN(c2ccnc3ccccc23)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: ZYOHPRMTOCMZRK-IBGZPJMESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 450.66, ALogP 3.67, HBA 7, HBD 1, PSA 61.52, QED 0.59
Compound (SMILES): Brc1cc2c(cc1[C@@H]1Nc3ccccc3[C@@H]3C=CC[C@@H]31)OCO2
InChIKey: YOLTZIVRJAPVPH-MJLGCCKJSA-N
Target: G-protein coupled estrogen receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99527
Assay: Binding affinity to GPR30 in human Hec50 cells by competitive binding assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 370.25, ALogP 5, HBA 3, HBD 1, PSA 30.49, QED 0.72
Compound (SMILES): CC(C)[C@H](NC(=O)c1nc(Cl)c2ccccc2c1O)C(=O)O
InChIKey: BNYWBSPWOHMZNE-JTQLQIEISA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Pseudomonas sp. (strain AK-1)
UniProt: P80193
Assay: Binding affinity to Pseudomonas sp. AK1 BBOX by intrinsic tryptophan fluorescence quenching assay
Measurement: Kd = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 322.75, ALogP 2.43, HBA 4, HBD 3, PSA 99.52, QED 0.75
Compound (SMILES): CNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)c2c(C)cccc2n1
InChIKey: GSIFXTHXPURSBY-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 431.93, ALogP 5.5, HBA 5, HBD 3, PSA 78.94, QED 0.38
Compound (SMILES): CNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)nc3)cc2)c2c(C)cccc2n1
InChIKey: LLKZNBPLCIOFFO-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 432.92, ALogP 4.89, HBA 6, HBD 3, PSA 91.83, QED 0.38
Compound (SMILES): CC(C)[C@@H](NC(=O)c1nc(Cl)c2ccccc2c1O)C(=O)O
InChIKey: BNYWBSPWOHMZNE-SNVBAGLBSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to human PHD2 by nondenaturing ESI-MS
Measurement: Kd = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 322.75, ALogP 2.43, HBA 4, HBD 3, PSA 99.52, QED 0.75
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(=O)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC
InChIKey: RYXCBTLQANMSSF-MJCCTIRQSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to human PHD2-Mn(II) using 12.5% H2O/87.5% D2O MQC spectrometer operated at 500 MHz at 298K temperature
Measurement: Kd = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 1917.19
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: AIEACJWERUSQII-GVBPKPCMSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to human PHD2-Mn(II) using 12.5% H2O/87.5% D2O MQC spectrometer operated at 500 MHz at 298K temperature
Measurement: Kd = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 2254.57
Compound (SMILES): CNc1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccccc2n1
InChIKey: WWBNWNFPDKAYDJ-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 401.45, ALogP 4.68, HBA 5, HBD 3, PSA 78.94, QED 0.44
Compound (SMILES): CNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)nc3)cc2)c2ccccc2n1
InChIKey: PIROHBFQHMKAPE-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 596 nM (pChEMBL 6.21999979019165)
Descriptors: MW 418.89, ALogP 4.58, HBA 6, HBD 3, PSA 91.83, QED 0.4
Compound (SMILES): CNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)nc3)cc2)c2ccc(C)cc2n1
InChIKey: GXJWTRQQFNHPOC-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 432.92, ALogP 4.89, HBA 6, HBD 3, PSA 91.83, QED 0.38
Compound (SMILES): CCCN(CCN1CCN(c2cccc3ncccc23)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: JULCETCXZSSJNN-IBGZPJMESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2L receptor expressed in CHO cells assessed as stimulation of [35S]GTPgamma binding
Measurement: EC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 450.66, ALogP 3.67, HBA 7, HBD 1, PSA 61.52, QED 0.59
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N3CCOCC3)nc2c1
InChIKey: NBQAGLPJFGLCAC-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 471.54, ALogP 4.78, HBA 6, HBD 2, PSA 79.38, QED 0.42
Compound (SMILES): CCCN(CCN1CCN(c2ccc3ccccc3c2)CC1)C1CCc2ccc(O)cc2C1
InChIKey: UUXJEWIMBQSYJG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 8.85 nM (pChEMBL 8.050000190734863)
Descriptors: MW 443.64, ALogP 4.94, HBA 4, HBD 1, PSA 29.95, QED 0.56
Compound (SMILES): CCCN(CCN1CCN(c2nccc3ccccc23)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: SNMHDHJEXUFVCO-FQEVSTJZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human cloned dopamine D3 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 450.66, ALogP 3.67, HBA 7, HBD 1, PSA 61.52, QED 0.59
Compound (SMILES): CNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)c2ccccc2n1
InChIKey: KAMBUPZZPWFSKM-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 771 nM (pChEMBL 6.110000133514404)
Descriptors: MW 417.9, ALogP 5.19, HBA 5, HBD 3, PSA 78.94, QED 0.4
Compound (SMILES): CNc1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccc(C)cc2n1
InChIKey: YEWKMXVZMMJARV-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 415.47, ALogP 4.98, HBA 5, HBD 3, PSA 78.94, QED 0.41
Compound (SMILES): CNc1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2cc(C)ccc2n1
InChIKey: UFDQFCNUXSHUFA-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 415.47, ALogP 4.98, HBA 5, HBD 3, PSA 78.94, QED 0.41
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N3CCCCC3)nc2c1
InChIKey: ZAARNDKEWLKRPI-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 469.56, ALogP 5.93, HBA 5, HBD 2, PSA 70.15, QED 0.37
Compound (SMILES): CN(C)c1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccc(I)cc2n1
InChIKey: ZXEOPBBDKXMHKM-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 4192 nM (pChEMBL 5.380000114440918)
Descriptors: MW 541.37, ALogP 5.3, HBA 5, HBD 2, PSA 70.15, QED 0.32
Compound (SMILES): O=C1Nc2c(ccc(Cl)c2Cl)/C1=C/c1ccc(F)cc1
InChIKey: XJEKZYXNOOALGX-XFFZJAGNSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant N-terminally 6X-His-tagged SIRT2 after 4 hrs in presence of NAD+ by fluorescent deacetylase assay
Measurement: IC50 = 33400 nM (pChEMBL 4.480000019073486)
Descriptors: MW 308.14, ALogP 4.63, HBA 1, HBD 1, PSA 29.1, QED 0.76
Compound (SMILES): CCCN(CCN1CCN(c2ccnc3ccccc23)CC1)C1CCc2ccc(O)cc2C1
InChIKey: WBZRGAFDKQUGFB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 2.65 nM (pChEMBL 8.579999923706055)
Descriptors: MW 444.62, ALogP 4.33, HBA 5, HBD 1, PSA 42.84, QED 0.59
Compound (SMILES): CCCN(CCN1CCN(c2ccc(-c3ccncc3)cc2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: HQVGADXQHMROOB-DEOSSOPVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 476.69, ALogP 4.18, HBA 7, HBD 1, PSA 61.52, QED 0.53
Compound (SMILES): CNc1nc(NCc2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)c2ccccc2n1
InChIKey: CICSICZXJDAQLA-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 941 nM (pChEMBL 6.03000020980835)
Descriptors: MW 459.55, ALogP 6.2, HBA 5, HBD 3, PSA 78.94, QED 0.27
Compound (SMILES): CN(C)c1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccc(C#N)cc2n1
InChIKey: PEHXGTJUEIUPJT-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 1479 nM (pChEMBL 5.829999923706055)
Descriptors: MW 440.48, ALogP 4.57, HBA 6, HBD 2, PSA 93.94, QED 0.46
Compound (SMILES): CC(=O)c1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N(C)C)nc2c1
InChIKey: KGVIKCUJOCKZNT-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 2331 nM (pChEMBL 5.630000114440918)
Descriptors: MW 457.51, ALogP 4.9, HBA 6, HBD 2, PSA 87.22, QED 0.38
Compound (SMILES): CCCN(CCN1CCN(c2cccc3ncccc23)CC1)C1CCc2ccc(O)cc2C1
InChIKey: MMWFSCPVPRCGOG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 5.22 nM (pChEMBL 8.279999732971191)
Descriptors: MW 444.62, ALogP 4.33, HBA 5, HBD 1, PSA 42.84, QED 0.59
Compound (SMILES): Cc1ccc(CSc2nnc(N)[nH]2)cc1
InChIKey: MVFRBGYNIPHBHO-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 220.3, ALogP 1.99, HBA 4, HBD 2, PSA 67.59, QED 0.78