lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCCC2
InChIKey: KUEIHNZYDWMRGR-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 ATPase in human A549 cells assessed as accumulation of K48 poly-ubiquitinated proteins incubated for 6 hrs by immunofluorescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 411.51, ALogP 4.32, HBA 5, HBD 2, PSA 85.83, QED 0.51
Compound (SMILES): Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)COCC2
InChIKey: RDALZZCKQFLGJP-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 ATPase in human A549 cells assessed as accumulation of K48 poly-ubiquitinated proteins incubated for 6 hrs by immunofluorescence assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 413.48, ALogP 3.51, HBA 6, HBD 2, PSA 95.06, QED 0.52
Compound (SMILES): Cn1cc(C(=O)O)c2ccc(N3CCC(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)cc21
InChIKey: RPVDFHPBGBMWID-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in HEK293 cells measured after 18 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 540.45, ALogP 6.9, HBA 6, HBD 1, PSA 80.73, QED 0.27
Compound (SMILES): CCc1cc2c(cc1-c1cnn(C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: QXAZYKBUUHKHCE-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type EML4-ALK (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 394.48, ALogP 4.87, HBA 4, HBD 1, PSA 74.47, QED 0.53
Compound (SMILES): CCc1cc2c(cc1-c1cn[nH]c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: BUHLWVQDHMLTPT-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type EML4-ALK (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 380.45, ALogP 4.86, HBA 3, HBD 2, PSA 85.33, QED 0.52
Compound (SMILES): CCc1cc2c(cc1-c1cc[nH]n1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: JINIKYUAUCGQAS-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type EML4-ALK (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 380.45, ALogP 4.86, HBA 3, HBD 2, PSA 85.33, QED 0.52
Compound (SMILES): CCc1cc2c(cc1-c1cnoc1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: BMWIOANJDKPITJ-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type EML4-ALK (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 381.44, ALogP 5.13, HBA 4, HBD 1, PSA 82.68, QED 0.52
Compound (SMILES): CCc1cc2c(cc1-c1cnn[nH]1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: QKYONSSKLFQUAK-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type EML4-ALK (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 381.44, ALogP 4.26, HBA 4, HBD 2, PSA 98.22, QED 0.54
Compound (SMILES): CCc1cc2c(cc1-c1ccncc1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: IVUXRXIUHJUOGX-UHFFFAOYSA-N
Target: SRSF protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78362
Assay: Inhibition Assay: SRPK1 Inhibitory Activities of the Compounds.
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 391.47, ALogP 5.53, HBA 3, HBD 1, PSA 69.54, QED 0.49
Compound (SMILES): CCc1cc2c(cc1-c1cncnc1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: FFYSPCYXAGHVFZ-UHFFFAOYSA-N
Target: SRSF protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78362
Assay: Inhibition Assay: SRPK1 Inhibitory Activities of the Compounds.
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 392.46, ALogP 4.93, HBA 4, HBD 1, PSA 82.43, QED 0.52
Compound (SMILES): CCc1cc2c(cc1N1CCC(N(C)C)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: LSTKGNJVVPYVIX-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type EML4-ALK (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 440.59, ALogP 5, HBA 4, HBD 1, PSA 63.13, QED 0.62
Compound (SMILES): CCc1cc2c(cc1N1CCN(C)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: VYUPBBUIPPRDHY-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type EML4-ALK (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 412.54, ALogP 4.22, HBA 4, HBD 1, PSA 63.13, QED 0.68
Compound (SMILES): Nc1nc(CNC(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O)c4ccccc4)N3)cc2)cs1
InChIKey: LXRVEDZSEUTBTI-CEWLAPEOSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]CYP from human beta-1 adrenergic receptor expressed in CHO cell membrane after 1 hr by scintillation counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 422.55, ALogP 3.05, HBA 6, HBD 4, PSA 100.27, QED 0.47
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O)c4ccccc4)N3)cc2)CC1
InChIKey: QGVXSCKXMINZKP-ISJGIBHGSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]CYP from human beta-1 adrenergic receptor expressed in CHO cell membrane after 1 hr by scintillation counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 450.58, ALogP 3.5, HBA 5, HBD 2, PSA 78.87, QED 0.63
Compound (SMILES): O=C(c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)N1CCC2(CCOC2=O)CC1
InChIKey: XLZXWDOHDWIAJA-RBZQAINGSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]CYP from human beta-1 adrenergic receptor expressed in CHO cell membrane after 1 hr by scintillation counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 448.56, ALogP 3.25, HBA 5, HBD 2, PSA 78.87, QED 0.69
Compound (SMILES): CC1(C)CC2(CCN(C(=O)c3ccc(C[C@@H]4CC[C@H]([C@H](O)c5ccccc5)N4)cc3)CC2)C(=O)O1
InChIKey: ZXBAVROPOWOIGN-ISJGIBHGSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]CYP from human beta-1 adrenergic receptor expressed in CHO cell membrane after 1 hr by scintillation counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 476.62, ALogP 4.03, HBA 5, HBD 2, PSA 78.87, QED 0.64
Compound (SMILES): CCS(=O)(=O)C1CCN(C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O)c4ccccc4)N3)cc2)CC1
InChIKey: CWBGLSKJFPRUNU-ICDZXHCJSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]CYP from human beta-1 adrenergic receptor expressed in CHO cell membrane after 1 hr by scintillation counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 470.64, ALogP 3.12, HBA 5, HBD 2, PSA 86.71, QED 0.65
Compound (SMILES): CCOC(=O)[C@H]1[C@@H]2CN(C(=O)c3ccc(C[C@@H]4CC[C@H]([C@H](O)c5ccccc5)N4)cc3)C[C@@H]21
InChIKey: SDPATRJYTSCCAP-NCIBGLJCSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]CYP from human beta-1 adrenergic receptor expressed in CHO cell membrane after 1 hr by scintillation counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 448.56, ALogP 2.96, HBA 5, HBD 2, PSA 78.87, QED 0.64
Compound (SMILES): CCOC(=O)[C@@H]1[C@@H]2CN(C(=O)c3ccc(C[C@@H]4CC[C@H]([C@H](O)c5ccccc5)N4)cc3)C[C@@H]21
InChIKey: SDPATRJYTSCCAP-JXQUOSBXSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]CYP from human beta-1 adrenergic receptor expressed in CHO cell membrane after 1 hr by scintillation counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 448.56, ALogP 2.96, HBA 5, HBD 2, PSA 78.87, QED 0.64
Compound (SMILES): O=C(c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)N1C[C@@H]2[C@H](C1)[C@H]2c1nnco1
InChIKey: XIZLMQMPAXXTME-ZJCHSKCTSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]CYP from human beta-1 adrenergic receptor expressed in CHO cell membrane after 1 hr by scintillation counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 444.54, ALogP 2.95, HBA 6, HBD 2, PSA 91.49, QED 0.61
Compound (SMILES): CCc1nnc([C@H]2[C@@H]3CN(C(=O)c4ccc(C[C@@H]5CC[C@H]([C@H](O)c6ccccc6)N5)cc4)C[C@@H]32)o1
InChIKey: SITVNOYPJIHALW-FMZFGDPQSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]CYP from human beta-1 adrenergic receptor expressed in CHO cell membrane after 1 hr by scintillation counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 472.59, ALogP 3.51, HBA 6, HBD 2, PSA 91.49, QED 0.55
Compound (SMILES): Cn1nnc([C@H]2[C@@H]3CN(C(=O)c4ccc(C[C@@H]5CC[C@H]([C@H](O)c6ccccc6)N5)cc4)C[C@@H]32)n1
InChIKey: WHNAPNLSRNYPOS-ZJCHSKCTSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]CYP from human beta-1 adrenergic receptor expressed in CHO cell membrane after 1 hr by scintillation counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 458.57, ALogP 2.09, HBA 7, HBD 2, PSA 96.17, QED 0.59
Compound (SMILES): O=C(Nc1nc(C2CC2)cs1)c1ccoc1
InChIKey: CDFMVMDCZRHFPF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of CA200645 from human adenosine A1 receptor expressed in CHO cells incubated for 1 hr by fluorescence analysis
Measurement: Ki = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 234.28, ALogP 2.87, HBA 4, HBD 1, PSA 55.13, QED 0.89
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)c1ccc[nH]1
InChIKey: YABCYWQDIKJEOG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of CA200645 from human adenosine A1 receptor expressed in CHO cells incubated for 1 hr by fluorescence analysis
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 226.24, ALogP 2.14, HBA 2, HBD 3, PSA 73.57, QED 0.63
Compound (SMILES): CSc1sc(NC(=O)C=C(C)C)nc1C
InChIKey: DJNORLXEIXLXQE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of CA200645 from human adenosine A1 receptor expressed in CHO cells incubated for 1 hr by fluorescence analysis
Measurement: Ki = 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 242.37, ALogP 3.08, HBA 4, HBD 1, PSA 41.99, QED 0.65
Compound (SMILES): COc1ccc(S(=O)(=O)N(Nc2ccccc2)C(=O)Oc2ccccc2OC)cc1
InChIKey: ZQUXMBZWIDYSOY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immunoassay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 428.47, ALogP 3.92, HBA 7, HBD 1, PSA 94.17, QED 0.57
Compound (SMILES): COc1ccc(S(=O)(=O)N(Nc2ccccc2)C(=O)Oc2ccc(OCc3ccccc3)cc2)cc1
InChIKey: BMTQTIXCIMFTIQ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Mus musculus
UniProt: Q9JM51
Assay: Inhibition of mPGES-1 in mouse RAW264.7 cells assessed as reduction in LPS-induced PGE2 production after 24 hrs
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 504.56, ALogP 5.49, HBA 7, HBD 1, PSA 94.17, QED 0.3
Compound (SMILES): NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1Oc1ccc(F)c(NS(N)(=O)=O)c1
InChIKey: ZCFABNOAWPFFLB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 578.31, ALogP 3.96, HBA 5, HBD 4, PSA 136.54, QED 0.32
Compound (SMILES): NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1Oc1ccc(F)c(NS(N)(=O)=O)c1F
InChIKey: ZWKCGNHGOKXIKT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 596.3, ALogP 4.1, HBA 5, HBD 4, PSA 136.54, QED 0.24
Compound (SMILES): Cc1c(NS(N)(=O)=O)cccc1Oc1cc(F)cc(Nc2ccc(I)cc2F)c1C(N)=O
InChIKey: RGQQYUZZAVOEFH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 574.35, ALogP 4.13, HBA 5, HBD 4, PSA 136.54, QED 0.31
Compound (SMILES): NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1Oc1cccc(NS(N)(=O)=O)c1Cl
InChIKey: SPLFQDSWYQVQLH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 594.77, ALogP 4.47, HBA 5, HBD 4, PSA 136.54, QED 0.3
Compound (SMILES): CN(C)c1ccc2nc3c(C(=O)O)cc(=O)c(O)c-3oc2c1.Cl
InChIKey: AQSOTOUQTVJNMY-UHFFFAOYSA-N
Target: Low-density lipoprotein receptor-related protein 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O75581
Assay: Binding affinity to human LRP6 expressed in HEK293 cells assessed as inhibition of DKK1/LRP6 interaction using compound pre-treated DKK1 conditioned media after 2 hrs by fluorescence microscopic analysis
Measurement: IC50 = 6380 nM (pChEMBL 5.199999809265137)
Descriptors: MW 300.27, ALogP 1.76, HBA 6, HBD 2, PSA 103.87, QED 0.69
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(N(CC2CC2)S(=O)(=O)c2cccc(F)c2)CC1
InChIKey: BLDRZOKSSGFKEP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells incubated for 1 hr
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 474.64, ALogP 4.89, HBA 4, HBD 0, PSA 49.85, QED 0.49
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(N(CC2CC2)S(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: LKXXVFHPJYDIBI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells incubated for 1 hr
Measurement: Ki = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 474.64, ALogP 4.89, HBA 4, HBD 0, PSA 49.85, QED 0.49
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(N(CC2CC2)S(=O)(=O)c2cnn(C)c2)CC1
InChIKey: JOXBOGQPSLSFIM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells incubated for 1 hr
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 460.64, ALogP 3.49, HBA 6, HBD 0, PSA 67.67, QED 0.54
Compound (SMILES): CC(C)(C)c1ccccc1OCCN1CCC(N(CC2CC2)S(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: KIDWAXFQMIFGTA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells incubated for 1 hr
Measurement: Ki = 14030 nM (pChEMBL 4.849999904632568)
Descriptors: MW 488.67, ALogP 5.07, HBA 4, HBD 0, PSA 49.85, QED 0.49
Compound (SMILES): Cn1cc(S(=O)(=O)N(CC2CC2)C2CCN(CCOc3ccccc3C(C)(C)C)CC2)cn1
InChIKey: HGUWLKIMYDVIHQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells incubated for 1 hr
Measurement: Ki = 17770 nM (pChEMBL 4.75)
Descriptors: MW 474.67, ALogP 3.66, HBA 6, HBD 0, PSA 67.67, QED 0.55
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N(CC1CC1)C1CCN(CCOc2ccccc2-c2ccccc2)CC1
InChIKey: XIPPMBYEJXCYMK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells incubated for 1 hr
Measurement: Ki = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 508.66, ALogP 5.44, HBA 4, HBD 0, PSA 49.85, QED 0.37
Compound (SMILES): Cn1cc(S(=O)(=O)N(CC2CC2)C2CCN(CCOc3ccccc3-c3ccccc3)CC2)cn1
InChIKey: GGDBGNYGXSSSQM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells incubated for 1 hr
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 494.66, ALogP 4.03, HBA 6, HBD 0, PSA 67.67, QED 0.43
Compound (SMILES): Cn1cc(S(=O)(=O)NC2CCN(CCOc3ccccc3C(C)(C)C)CC2)cn1
InChIKey: HQWHTQMBSLUFIZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7B receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 420.58, ALogP 2.54, HBA 6, HBD 1, PSA 76.46, QED 0.74
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)ccc(C2COc3cc(O)cc(O)c3C2=O)c1O
InChIKey: APRUHIYSPZMKAG-VIZOYTHASA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Competitive inhibition of diphenolase activity of mushroom tyrosinase using L-DOPA as substrate preincubated for 5 to 60 mins by Lineweaver-Burk and Dixon plot analysis
Measurement: Ki = 76400 nM (pChEMBL 4.119999885559082)
Descriptors: MW 424.49, ALogP 5.1, HBA 6, HBD 4, PSA 107.22, QED 0.48
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)ccc(-c2coc3cc(O)cc(O)c3c2=O)c1O
InChIKey: LEFFXTVNSKTXIC-VIZOYTHASA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of monophenolase activity of mushroom tyrosinase using L-tyrosine as substrate preincubated with substrate for 10 mins followed by protein addition measured after 15 mins by spectrophotometric analysis
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 422.48, ALogP 5.52, HBA 6, HBD 4, PSA 111.13, QED 0.39
Compound (SMILES): COc1c2c(cc3c1C[C@H](c1ccc(O)cc1O)CO3)OC(C)(C)C=C2
InChIKey: FLKVRTIAGSMQLN-LBPRGKRZSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Competitive inhibition of diphenolase activity of mushroom tyrosinase using L-DOPA as substrate preincubated for 5 to 60 mins by Lineweaver-Burk and Dixon plot analysis
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 354.4, ALogP 4.01, HBA 5, HBD 2, PSA 68.15, QED 0.85
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)ccc(C2(O)COc3cc(O)cc(O)c3C2=O)c1O
InChIKey: QHDOCZYXDGGPOQ-VIZOYTHASA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Competitive inhibition of monophenolase activity of mushroom tyrosinase using L-tyrosine as substrate preincubated for 5 to 60 mins by Lineweaver-Burk and Dixon plot analysis
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 440.49, ALogP 4.21, HBA 7, HBD 5, PSA 127.45, QED 0.43
Compound (SMILES): CCOC(=O)CCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1
InChIKey: VXOSHKVRVDJROE-HHHXNRCGSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Antagonist activity at NPY1R in human HEL cells assessed as inhibition of 10 nM pNPY-induced Ca+2 response preincubated for 10 secs by Fura-2 dye based spectrofluorimetric analysis
Measurement: IC50 = 1.445 nM (pChEMBL 8.84000015258789)
Descriptors: MW 616.72, ALogP 2.67, HBA 6, HBD 6, PSA 184.24, QED 0.07
Compound (SMILES): Cn1cc(CNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCc2ccc(O)cc2)nn1.O=C(O)C(F)(F)F
InChIKey: SSJHOWOSZWKADG-HZPIKELBSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Antagonist activity at NPY1R in human HEL cells assessed as inhibition of 10 nM pNPY-induced Ca+2 response preincubated for 1 min by Fura-2 dye based spectrofluorimetric analysis
Measurement: IC50 = 1.698 nM (pChEMBL 8.770000457763672)
Descriptors: MW 611.71, ALogP 2.05, HBA 7, HBD 6, PSA 188.65, QED 0.08
Compound (SMILES): NCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: YCHTXLUGNXQPOD-KHZPMNTOSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of Cy5-pNPY from human NPY2R expressed in CHO cells by flow cytometric analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 559.67, ALogP 1.68, HBA 5, HBD 7, PSA 183.96, QED 0.09
Compound (SMILES): CCC(=O)NCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: XIMBZVXBNYSXHR-KFSCGDPASA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Antagonist activity at NPY1R in human HEL cells assessed as inhibition of 10 nM pNPY-induced Ca+2 response preincubated for 1 min by Fura-2 dye based spectrofluorimetric analysis
Measurement: IC50 = 0.871 nM (pChEMBL 9.0600004196167)
Descriptors: MW 615.74, ALogP 2.25, HBA 5, HBD 7, PSA 187.04, QED 0.08
Compound (SMILES): [3H]CC([3H])C(=O)NCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1
InChIKey: VQHNWOOVOKYJNL-MKLILLOJSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity to NPY1R in human MCF7 cells after 90 mins by microbeta2 plate counting analysis
Measurement: Kd = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 615.74, ALogP 2.25, HBA 5, HBD 7, PSA 187.04, QED 0.08
Compound (SMILES): CC(C)(NC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)NCCCC[C@H](NC(=O)CC(O)(C(F)(F)F)C(F)(F)F)C(=O)O
InChIKey: SMJQLMKAMVRRHN-HNNXBMFYSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P23921
Assay: Binding affinity to human ribonucleotide reductase M1 subunit expressed in Escherichia coli BL21 (DE3) by tryptophan fluorescence quenching assay
Measurement: Kd = 9680 nM (pChEMBL 5.010000228881836)
Descriptors: MW 626.51, ALogP 1.28, HBA 7, HBD 5, PSA 182.21, QED 0.12
Compound (SMILES): CCCOc1ccc(C(=O)OCCN(CC)CC)cc1NS(=O)(=O)/C=C/c1ccccc1
InChIKey: JRVDSTNSNFIQIE-NBVRZTHBSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P23921
Assay: Binding affinity to human ribonucleotide reductase M1 subunit expressed in Escherichia coli BL21 (DE3) by tryptophan fluorescence quenching assay
Measurement: Kd = 55290 nM (pChEMBL 4.260000228881836)
Descriptors: MW 460.6, ALogP 4.39, HBA 6, HBD 1, PSA 84.94, QED 0.45
Compound (SMILES): CC(NCCCCCO)c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1
InChIKey: CSKOFFIAJSYKGK-UHFFFAOYSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P23921
Assay: Binding affinity to human ribonucleotide reductase M1 subunit expressed in Escherichia coli BL21 (DE3) by tryptophan fluorescence quenching assay
Measurement: Kd = 10820 nM (pChEMBL 4.96999979019165)
Descriptors: MW 419.57, ALogP 5.66, HBA 4, HBD 2, PSA 50.72, QED 0.35
Compound (SMILES): C[C@@H]1C[C@H](N)CN(c2ccncc2NC(=O)c2ccc(F)c(-c3ccccc3F)n2)C1
InChIKey: AGZXCSVUZRAJTQ-CABCVRRESA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 kinase (unknown origin) using NH2-AGAGRSRHSSYPAGT-OH as substrate by kinase-Glo assay
Measurement: Ki < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 423.47, ALogP 3.85, HBA 5, HBD 2, PSA 84.14, QED 0.67
Compound (SMILES): C[C@@H]1C[C@H](N)CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C1
InChIKey: HSUUGZJTCCXKGS-KGLIPLIRSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 kinase (unknown origin) using NH2-AGAGRSRHSSYPAGT-OH as substrate by kinase-Glo assay
Measurement: Ki < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 441.46, ALogP 3.99, HBA 5, HBD 2, PSA 84.14, QED 0.64
Compound (SMILES): Nc1ccc(C2CCCCC2)nc1C(=O)Nc1cnccc1N1CCC[C@H](N)C1
InChIKey: UOMHIBLQLFRGHE-INIZCTEOSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 kinase (unknown origin) using NH2-AGAGRSRHSSYPAGT-OH as substrate by kinase-Glo assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 394.52, ALogP 3.29, HBA 6, HBD 3, PSA 110.16, QED 0.73
Compound (SMILES): CCc1cc2c(cc1-c1cnn(CCN(C)C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: XHGQFRKDGWOOTC-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type EML4-ALK (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 451.57, ALogP 4.9, HBA 5, HBD 1, PSA 77.71, QED 0.47
Compound (SMILES): CCc1cc2c(cc1-c1cnn(CCCN(C)C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: YLJPQGVBJWZONC-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type EML4-ALK (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 465.6, ALogP 5.29, HBA 5, HBD 1, PSA 77.71, QED 0.42
Compound (SMILES): CCc1cc2c(cc1-c1cnn(C(C)(C)C(=O)N(C)C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: DTPFWVRGMSGVPT-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type EML4-ALK (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 493.61, ALogP 5.16, HBA 5, HBD 1, PSA 94.78, QED 0.42
Compound (SMILES): CCc1cc2c(cc1-c1cnn(C(=O)N(C)C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: FXUVMEINVSOBBC-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type EML4-ALK (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 451.53, ALogP 4.87, HBA 5, HBD 1, PSA 94.78, QED 0.47
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)n1ccc2cc(Oc3cc(CO)ncn3)ccc21
InChIKey: KSNTWEXIIUNPMO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 428.37, ALogP 4.81, HBA 6, HBD 2, PSA 89.27, QED 0.49
Compound (SMILES): CNCc1cc(Oc2ccc3c(ccn3C(=O)Nc3cccc(C(F)(F)F)c3)c2)ncn1
InChIKey: LKIVAEYQGVYZTP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 441.41, ALogP 5.04, HBA 6, HBD 2, PSA 81.07, QED 0.45
Compound (SMILES): CNCc1cc(Oc2ccc3c(ccn3C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2)ncn1
InChIKey: OQCQXSQLVCYSLF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 459.4, ALogP 5.18, HBA 6, HBD 2, PSA 81.07, QED 0.4
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)n1ccc2cc(Oc3ncnc4c3CCNC4)ccc21
InChIKey: FKMYXQCCIDUXCG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 453.42, ALogP 4.97, HBA 6, HBD 2, PSA 81.07, QED 0.46
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)n1ccc2cc(Oc3ncnc4c3CNCC4)ccc21
InChIKey: HUJREQGDGGDHRC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 453.42, ALogP 4.97, HBA 6, HBD 2, PSA 81.07, QED 0.46
Compound (SMILES): C[C@H]1Cc2c(ncnc2Oc2ccc3c(ccn3C(=O)Nc3cccc(C(F)(F)F)c3)c2)CN1
InChIKey: NSHMANQZSCXBCX-AWEZNQCLSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 467.45, ALogP 5.36, HBA 6, HBD 2, PSA 81.07, QED 0.42
Compound (SMILES): C[C@@H]1Cc2c(ncnc2Oc2ccc3c(ccn3C(=O)Nc3cccc(C(F)(F)F)c3)c2)CN1
InChIKey: NSHMANQZSCXBCX-CQSZACIVSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 467.45, ALogP 5.36, HBA 6, HBD 2, PSA 81.07, QED 0.42
Compound (SMILES): CCN1CCc2c(ncnc2Oc2ccc3c(ccn3C(=O)Nc3cccc(C(F)(F)F)c3)c2)C1
InChIKey: KDTHRSNAQKQRGJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 481.48, ALogP 5.7, HBA 6, HBD 1, PSA 72.28, QED 0.4
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)n1ccc2cc(Oc3ncnc4c3CNC4)ccc21
InChIKey: MZQWCIIFQKKAQS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 439.4, ALogP 4.93, HBA 6, HBD 2, PSA 81.07, QED 0.47
Compound (SMILES): C[C@@H]1NCc2ncnc(Oc3ccc4c(ccn4C(=O)Nc4cccc(C(F)(F)F)c4)c3)c21
InChIKey: IOYGLPLYVXPZNZ-ZDUSSCGKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 453.42, ALogP 5.49, HBA 6, HBD 2, PSA 81.07, QED 0.43
Compound (SMILES): Cc1cncc(NC(=O)n2ccc3cc(Oc4ncnc5c4CCNC5)ccc32)c1
InChIKey: ZVJXIMCXLQUCHK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Tel-fused KDR (unknown origin) expressed in mouse BaF3 cells using poly(Glu,Tyr) as substrate after 10 mins by scintillation counting analysis in presence of [33]ATP
Measurement: IC50 = 1922 nM (pChEMBL 5.71999979019165)
Descriptors: MW 400.44, ALogP 3.65, HBA 7, HBD 2, PSA 93.96, QED 0.55
Compound (SMILES): CC(C)c1cc(NC(=O)n2ccc3cc(Oc4ncnc5c4CCNC5)ccc32)n[nH]1
InChIKey: AMLGSOPRYBWTJD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Tel-fused KDR (unknown origin) expressed in mouse BaF3 cells using poly(Glu,Tyr) as substrate after 10 mins by scintillation counting analysis in presence of [33]ATP
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 417.47, ALogP 3.8, HBA 7, HBD 3, PSA 109.75, QED 0.47
Compound (SMILES): CC(C)(C)c1cc(NC(=O)n2ccc3cc(Oc4ncnc5c4CCNC5)ccc32)n[nH]1
InChIKey: SXKHSIQYCDIJSX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Tel-fused KDR (unknown origin) expressed in mouse BaF3 cells using poly(Glu,Tyr) as substrate after 10 mins by scintillation counting analysis in presence of [33]ATP
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 431.5, ALogP 3.97, HBA 7, HBD 3, PSA 109.75, QED 0.45
Compound (SMILES): CC1(c2cc(NC(=O)n3ccc4cc(Oc5ncnc6c5CCNC6)ccc43)n[nH]2)CC1
InChIKey: CXHHBESKHSJGOL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Tel-fused KDR (unknown origin) expressed in mouse BaF3 cells using poly(Glu,Tyr) as substrate after 10 mins by scintillation counting analysis in presence of [33]ATP
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 429.48, ALogP 3.72, HBA 7, HBD 3, PSA 109.75, QED 0.46
Compound (SMILES): C[C@H]1Cc2c(ncnc2Oc2ccc3c(ccn3C(=O)Nc3cc(C4(C)CC4)[nH]n3)c2)CN1
InChIKey: WFJQCQNBWDAYSK-AWEZNQCLSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Tel-fused KDR (unknown origin) expressed in mouse BaF3 cells using poly(Glu,Tyr) as substrate after 10 mins by scintillation counting analysis in presence of [33]ATP
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 443.51, ALogP 4.11, HBA 7, HBD 3, PSA 109.75, QED 0.44
Compound (SMILES): CC1(c2cc(NC(=O)n3ccc4cc(Oc5ncnc6c5CNC6)ccc43)n[nH]2)CC1
InChIKey: ADRMFUJERSSARP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Tel-fused KDR (unknown origin) expressed in mouse BaF3 cells using poly(Glu,Tyr) as substrate after 10 mins by scintillation counting analysis in presence of [33]ATP
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 415.46, ALogP 3.68, HBA 7, HBD 3, PSA 109.75, QED 0.47
Compound (SMILES): C[C@@H]1Cc2c(ncnc2Oc2ccc3c(ccn3C(=O)Nc3cc(C4(C)CC4)[nH]n3)c2)CN1
InChIKey: WFJQCQNBWDAYSK-CQSZACIVSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Tel-fused KDR (unknown origin) expressed in mouse BaF3 cells using poly(Glu,Tyr) as substrate after 10 mins by scintillation counting analysis in presence of [33]ATP
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 443.51, ALogP 4.11, HBA 7, HBD 3, PSA 109.75, QED 0.44
Compound (SMILES): CC(C)(C)c1cc(NC(=O)n2ccc3cc(Oc4ncnc5c4CCNC5)ccc32)no1
InChIKey: SBFPCZNJFKYNLE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Tel-fused KDR (unknown origin) expressed in mouse BaF3 cells using poly(Glu,Tyr) as substrate after 10 mins by scintillation counting analysis in presence of [33]ATP
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 432.48, ALogP 4.24, HBA 8, HBD 2, PSA 107.1, QED 0.5
Compound (SMILES): C[C@H]1Cc2c(ncnc2Oc2ccc3c(ccn3C(=O)Nc3cc(C(C)(C)C)on3)c2)CN1
InChIKey: AHXRMIUQZZTDFM-AWEZNQCLSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Tel-fused KDR (unknown origin) expressed in mouse BaF3 cells using poly(Glu,Tyr) as substrate after 10 mins by scintillation counting analysis in presence of [33]ATP
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 446.51, ALogP 4.62, HBA 8, HBD 2, PSA 107.1, QED 0.47
Compound (SMILES): CC(C)(C)c1cc(NC(=O)n2ccc3cc(Oc4ncnc5c4CNC5)ccc32)no1
InChIKey: LGSLBZUSMUWDMR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Tel-fused KDR (unknown origin) expressed in mouse BaF3 cells using poly(Glu,Tyr) as substrate after 10 mins by scintillation counting analysis in presence of [33]ATP
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 418.46, ALogP 4.19, HBA 8, HBD 2, PSA 107.1, QED 0.51
Compound (SMILES): CC(C)(C)c1cc(NC(=O)n2ccc3cc(Oc4ncnc5c4CNC5)ccc32)on1
InChIKey: FABQUSTYLUSZFX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Tel-fused KDR (unknown origin) expressed in mouse BaF3 cells using poly(Glu,Tyr) as substrate after 10 mins by scintillation counting analysis in presence of [33]ATP
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 418.46, ALogP 4.19, HBA 8, HBD 2, PSA 107.1, QED 0.51
Compound (SMILES): C[C@@H]1NCc2ncnc(Oc3ccc4c(ccn4C(=O)Nc4cc(C(C)(C)C)on4)c3)c21
InChIKey: XVEHNJMVYGBING-ZDUSSCGKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Tel-fused KDR (unknown origin) expressed in mouse BaF3 cells using poly(Glu,Tyr) as substrate after 10 mins by scintillation counting analysis in presence of [33]ATP
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 432.48, ALogP 4.75, HBA 8, HBD 2, PSA 107.1, QED 0.48
Compound (SMILES): O=C(Nc1cc(C2CC2)on1)n1ccc2cc(Oc3ncnc4c3CNC4)ccc21
InChIKey: IFWNPAWLKUVJGK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Tel-fused KDR (unknown origin) expressed in mouse BaF3 cells using poly(Glu,Tyr) as substrate after 10 mins by scintillation counting analysis in presence of [33]ATP
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 402.41, ALogP 3.77, HBA 8, HBD 2, PSA 107.1, QED 0.53
Compound (SMILES): CC(C)c1cc(NC(=O)n2ccc3cc(Oc4ncnc5c4CNC5)ccc32)no1
InChIKey: BZUCTUFPZCONDQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Tel-fused KDR (unknown origin) expressed in mouse BaF3 cells using poly(Glu,Tyr) as substrate after 10 mins by scintillation counting analysis in presence of [33]ATP
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 404.43, ALogP 4.02, HBA 8, HBD 2, PSA 107.1, QED 0.53
Compound (SMILES): CC1(c2cc(NC(=O)n3ccc4cc(Oc5ncnc6c5CNC6)ccc43)no2)CC1
InChIKey: AFQALKXAMQITDQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Tel-fused KDR (unknown origin) expressed in mouse BaF3 cells using poly(Glu,Tyr) as substrate after 10 mins by scintillation counting analysis in presence of [33]ATP
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 416.44, ALogP 3.95, HBA 8, HBD 2, PSA 107.1, QED 0.52
Compound (SMILES): CC(C)(C)C(=O)Nc1nc(C2CC2)cs1
InChIKey: SNSVMMXFYJPMSF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of CA200645 from human adenosine A1 receptor expressed in CHO cells incubated for 1 hr by fluorescence analysis
Measurement: Ki = 12302.69 nM (pChEMBL 4.909999847412109)
Descriptors: MW 224.33, ALogP 3.01, HBA 3, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): O=C(Nc1nc(C2CC2)cs1)c1cc2ccccc2s1
InChIKey: NAUSWBWHCCDNIU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of CA200645 from human adenosine A1 receptor expressed in CHO cells incubated for 1 hr by fluorescence analysis
Measurement: Ki = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 300.41, ALogP 4.49, HBA 4, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): COc1cccc2sc(NC(=O)c3cc4ccccc4s3)nc12
InChIKey: LTMLHZPFVDVWBU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of CA200645 from human adenosine A1 receptor expressed in CHO cells incubated for 1 hr by fluorescence analysis
Measurement: Ki = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 340.43, ALogP 4.77, HBA 5, HBD 1, PSA 51.22, QED 0.58
Compound (SMILES): CCc1cc2c(=O)[nH]c(-c3ccoc3)nc2s1
InChIKey: WESMFTUKYUALDR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of CA200645 from human adenosine A1 receptor expressed in CHO cells incubated for 1 hr by fluorescence analysis
Measurement: Ki = 56234.13 nM (pChEMBL 4.25)
Descriptors: MW 246.29, ALogP 2.81, HBA 4, HBD 1, PSA 58.89, QED 0.76
Compound (SMILES): CCc1cc2c(=O)[nH]c(C3CC3)nc2s1
InChIKey: GNLXHIJOMOFPFX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of CA200645 from human adenosine A1 receptor expressed in CHO cells incubated for 1 hr by fluorescence analysis
Measurement: Ki = 61659.5 nM (pChEMBL 4.210000038146973)
Descriptors: MW 220.3, ALogP 2.42, HBA 3, HBD 1, PSA 45.75, QED 0.84
Compound (SMILES): Cc1sc2nc(-c3ccoc3)[nH]c(=O)c2c1C
InChIKey: NHIKEJUFBKZJPR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of CA200645 from human adenosine A1 receptor expressed in CHO cells incubated for 1 hr by fluorescence analysis
Measurement: Ki = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 246.29, ALogP 2.86, HBA 4, HBD 1, PSA 58.89, QED 0.72
Compound (SMILES): O=c1[nH]c(-c2ccco2)nc2scc(-c3ccco3)c12
InChIKey: XYFWFJUUFUVFQR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of CA200645 from human adenosine A1 receptor expressed in CHO cells incubated for 1 hr by fluorescence analysis
Measurement: Ki = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 284.3, ALogP 3.5, HBA 5, HBD 1, PSA 72.03, QED 0.61
Compound (SMILES): Cc1c(Cl)cccc1C(=O)Nc1cc(-c2nc3ccccc3[nH]2)[nH]n1
InChIKey: OSGMULIPPPBILX-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human recombinant PDE2A using cAMP as substrate preincubated for 20 mins followed by substrate addition measured after 2 hrs by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.8, ALogP 4.17, HBA 3, HBD 3, PSA 86.46, QED 0.52
Compound (SMILES): Cc1c(Cl)cccc1C(=O)Nc1ncc(-c2nc3ccccc3n2C)s1
InChIKey: XEPQGVMTJRGTCD-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human recombinant PDE2A using cAMP as substrate preincubated for 20 mins followed by substrate addition measured after 2 hrs by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.88, ALogP 4.91, HBA 5, HBD 1, PSA 59.81, QED 0.55
Compound (SMILES): N#Cc1cccc(C(=O)Nc2ncc(-c3nc4ccccc4[nH]3)s2)c1
InChIKey: RTHSEVGWSBDFFR-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human recombinant PDE2A using cAMP as substrate preincubated for 20 mins followed by substrate addition measured after 2 hrs by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.39, ALogP 3.81, HBA 5, HBD 2, PSA 94.46, QED 0.59
Compound (SMILES): NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1Oc1ccccc1NS(N)(=O)=O
InChIKey: JOJMSCKMPKOSOQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 560.32, ALogP 3.82, HBA 5, HBD 4, PSA 136.54, QED 0.33
Compound (SMILES): NCCS(=O)(=O)Nc1cccc(Oc2cc(F)cc(Nc3ccc(I)cc3F)c2C(N)=O)c1
InChIKey: JFTUOYOFILGNQB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 588.37, ALogP 3.9, HBA 6, HBD 4, PSA 136.54, QED 0.28
Compound (SMILES): NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1Oc1cccc(CNS(N)(=O)=O)c1
InChIKey: SGVLAJYAPDCHSS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 574.35, ALogP 3.5, HBA 5, HBD 4, PSA 136.54, QED 0.31
Compound (SMILES): NC(=O)c1c(Oc2ccc(F)c(NS(N)(=O)=O)c2)cc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: LTQRQYGKFXIKSB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 596.3, ALogP 4.1, HBA 5, HBD 4, PSA 136.54, QED 0.24
Compound (SMILES): NC(=O)c1c(Oc2cccc(CNS(N)(=O)=O)c2)cc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: KQYTZJXGFPXBER-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 592.34, ALogP 3.64, HBA 5, HBD 4, PSA 136.54, QED 0.3
Compound (SMILES): NC(=O)c1c(Oc2cccc(CS(N)(=O)=O)c2)cc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: VCPUFODQLXVLHF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 577.32, ALogP 4.13, HBA 5, HBD 3, PSA 124.51, QED 0.36
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1C(=O)NCCCCCCNC(=O)CCCCCNC(=O)COc1ccc(/C=C/C4=[N+]5C(=Cc6ccc(-c7cccs7)n6[B-]5(F)F)C=C4)cc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: NFJCECRNQNFUMS-LNYXTUESSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human KOR expressed in CHO-FlpIn cell membranes assessed as inhibition of ICI199441-induced ERK phosphorylation after 30 mins by Gaddum-Schild plot analysis
Measurement: Kd = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 1015.05
Compound (SMILES): CCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCCCCCCNC(=O)[C@H]3C[C@@]45CC[C@]3(OC)[C@@H]3Oc6c(O)ccc7c6[C@@]34CCN(C)[C@@H]5C7)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
InChIKey: ZROXTJPGAFFWJD-RZUSPJENSA-O
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human DOR expressed in CHO-FlpIn cell membranes assessed as inhibition of SNC80-induced ERK phosphorylation after 30 mins by Gaddum-Schild plot analysis
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 1109.44
Compound (SMILES): COc1nnc(OCCCC(=O)NCCCCCCNC(=O)[C@H]2C[C@@]34CC[C@]2(OC)[C@@H]2Oc5c(O)ccc6c5[C@@]23CCN(C)[C@@H]4C6)nn1
InChIKey: WAGOKBIKBJNMMA-GPTYAFMUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human DOR expressed in CHO-FlpIn cell membranes assessed as inhibition of SNC80-induced ERK phosphorylation after 30 mins by Gaddum-Schild plot analysis
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 665.79, ALogP 2.08, HBA 12, HBD 3, PSA 170.15, QED 0.24
Compound (SMILES): COc1ncc(-c2ccc3c(Nc4cccc(C(=O)O)c4)c(S(N)(=O)=O)cnc3c2)c(OC)n1
InChIKey: MLYRMKRMNOWBAV-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDHA assessed as conversion of pyruvate to lactate measuring disappearance of NADH after 10 mins by fluorescence assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 481.49, ALogP 2.8, HBA 9, HBD 3, PSA 166.62, QED 0.36
Compound (SMILES): O=C(Nc1ncnc2[nH]cnc12)c1cccc(-c2ccccc2)c1
InChIKey: ATPBILKKUGKQLK-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Competitive inhibition of recombinant cN-II (unknown origin) using varying level of IMP as substrate by HPLC method based Lineweaver-Burk plot analysis
Measurement: Ki = 893300 nM (pChEMBL 3.049999952316284)
Descriptors: MW 315.34, ALogP 3.27, HBA 4, HBD 2, PSA 83.56, QED 0.61
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H](C#CC#C[C@H](O)C45CC6CC(CC(C6)C4)C5)CC[C@@H]23)C[C@H]1O
InChIKey: BFGRTJZGAMDLML-UGURYIEVSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR in human HEK293 cells assessed as transcriptional activity after 16 to 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 500.72, ALogP 5.71, HBA 3, HBD 3, PSA 60.69, QED 0.34
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H](C#CC#C[C@@H](O)C45CC6CC(CC(C6)C4)C5)CC[C@@H]23)C[C@H]1O
InChIKey: BFGRTJZGAMDLML-LAJRHNKVSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR in human HEK293 cells assessed as transcriptional activity after 16 to 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 500.72, ALogP 5.71, HBA 3, HBD 3, PSA 60.69, QED 0.34