lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccncc3)c(-c3ccc4c(c3)CC/C4=N\O)[nH]2)cc1
InChIKey: MLSAQOINCGAULQ-QFMPWRQOSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Affinity Phenotypic Cellular interaction: (CellTiter-Glo assay (proliferation in HT-29 cells expressing BRAF V600E/RAS wt, Promega)) EUB0000655a RAF1
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 453.55, ALogP 4.87, HBA 6, HBD 2, PSA 86.63, QED 0.31
Compound (SMILES): CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl
InChIKey: OMHBPUNFVFNHJK-UHFFFAOYSA-P
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 537.58, ALogP 4.64, HBA 2, HBD 2, PSA 58.2, QED 0.27
Compound (SMILES): OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: FZNCGRZWXLXZSZ-CIQUZCHMSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 267.28, ALogP -4.49, HBA 8, HBD 8, PSA 153.64, QED 0.25
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: XQVVPGYIWAGRNI-JOCHJYFZSA-N
Target: Mitogen-activated protein kinase kinase kinase 15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZN16
Assay: Binding constant for MAP3K15 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 521.67, ALogP 3.56, HBA 8, HBD 2, PSA 102.93, QED 0.57
Compound (SMILES): Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O
InChIKey: CUIHSIWYWATEQL-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Binding constant for full-length CSNK1D
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 437.53, ALogP 3.14, HBA 8, HBD 2, PSA 119.03, QED 0.49
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccncc3)c(-c3ccc4c(c3)CC/C4=N\O)[nH]2)cc1
InChIKey: MLSAQOINCGAULQ-QFMPWRQOSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Affinity Phenotypic Cellular interaction: (CellTiter-Glo assay (proliferation in MALME-3M cells expressing BRAF V600E/RAS wt, Promega)) EUB0000655a RAF1
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 453.55, ALogP 4.87, HBA 6, HBD 2, PSA 86.63, QED 0.31
Compound (SMILES): CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl
InChIKey: OMHBPUNFVFNHJK-UHFFFAOYSA-P
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 537.58, ALogP 4.64, HBA 2, HBD 2, PSA 58.2, QED 0.27
Compound (SMILES): OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: FZNCGRZWXLXZSZ-CIQUZCHMSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 267.28, ALogP -4.49, HBA 8, HBD 8, PSA 153.64, QED 0.25
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: XQVVPGYIWAGRNI-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Binding constant for PIM3 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 521.67, ALogP 3.56, HBA 8, HBD 2, PSA 102.93, QED 0.57
Compound (SMILES): Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O
InChIKey: CUIHSIWYWATEQL-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Binding constant for full-length CSNK1E
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 437.53, ALogP 3.14, HBA 8, HBD 2, PSA 119.03, QED 0.49
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccncc3)c(-c3ccc4c(c3)CC/C4=N\O)[nH]2)cc1
InChIKey: MLSAQOINCGAULQ-QFMPWRQOSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Affinity Phenotypic Cellular interaction: (CellTiter-Glo assay (proliferation in SKMEL28 cells expressing BRAF V600E/RAS wt, Promega)) EUB0000655a RAF1
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 453.55, ALogP 4.87, HBA 6, HBD 2, PSA 86.63, QED 0.31
Compound (SMILES): CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl
InChIKey: OMHBPUNFVFNHJK-UHFFFAOYSA-P
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 537.58, ALogP 4.64, HBA 2, HBD 2, PSA 58.2, QED 0.27
Compound (SMILES): OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: FZNCGRZWXLXZSZ-CIQUZCHMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 267.28, ALogP -4.49, HBA 8, HBD 8, PSA 153.64, QED 0.25
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: XQVVPGYIWAGRNI-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Binding constant for CHEK2 kinase domain
Measurement: Kd = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 521.67, ALogP 3.56, HBA 8, HBD 2, PSA 102.93, QED 0.57
Compound (SMILES): Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O
InChIKey: CUIHSIWYWATEQL-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: Binding constant for full-length CSNK1G2
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 437.53, ALogP 3.14, HBA 8, HBD 2, PSA 119.03, QED 0.49
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccncc3)c(-c3ccc4c(c3)CC/C4=N\O)[nH]2)cc1
InChIKey: MLSAQOINCGAULQ-QFMPWRQOSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Affinity Phenotypic Cellular interaction: (Western blot assay (phosphorylation of ERK in HFF cells expressing BRAF/RAS wt)) EUB0000655a RAF1
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 453.55, ALogP 4.87, HBA 6, HBD 2, PSA 86.63, QED 0.31
Compound (SMILES): CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl
InChIKey: OMHBPUNFVFNHJK-UHFFFAOYSA-P
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 537.58, ALogP 4.64, HBA 2, HBD 2, PSA 58.2, QED 0.27
Compound (SMILES): OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: FZNCGRZWXLXZSZ-CIQUZCHMSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 267.28, ALogP -4.49, HBA 8, HBD 8, PSA 153.64, QED 0.25
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: XQVVPGYIWAGRNI-JOCHJYFZSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Binding constant for ERBB2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 521.67, ALogP 3.56, HBA 8, HBD 2, PSA 102.93, QED 0.57
Compound (SMILES): Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O
InChIKey: CUIHSIWYWATEQL-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
Assay: Binding constant for full-length CSNK1G3
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 437.53, ALogP 3.14, HBA 8, HBD 2, PSA 119.03, QED 0.49
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccncc3)c(-c3ccc4c(c3)CC/C4=N\O)[nH]2)cc1
InChIKey: MLSAQOINCGAULQ-QFMPWRQOSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Affinity Phenotypic Cellular interaction: (Western blot assay (phosphorylation of ERK in HMEC cells expressing BRAF/RAS wt)) EUB0000655a RAF1
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 453.55, ALogP 4.87, HBA 6, HBD 2, PSA 86.63, QED 0.31
Compound (SMILES): CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl
InChIKey: OMHBPUNFVFNHJK-UHFFFAOYSA-P
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 537.58, ALogP 4.64, HBA 2, HBD 2, PSA 58.2, QED 0.27
Compound (SMILES): OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: FZNCGRZWXLXZSZ-CIQUZCHMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 267.28, ALogP -4.49, HBA 8, HBD 8, PSA 153.64, QED 0.25
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: XQVVPGYIWAGRNI-JOCHJYFZSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Binding constant for RSK3(Kin.Dom.2-C-terminal) kinase domain
Measurement: Kd = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 521.67, ALogP 3.56, HBA 8, HBD 2, PSA 102.93, QED 0.57
Compound (SMILES): Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O
InChIKey: CUIHSIWYWATEQL-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Binding constant for TIE2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 437.53, ALogP 3.14, HBA 8, HBD 2, PSA 119.03, QED 0.49
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccncc3)c(-c3ccc4c(c3)CC/C4=N\O)[nH]2)cc1
InChIKey: MLSAQOINCGAULQ-QFMPWRQOSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Affinity Phenotypic Cellular interaction: (Western blot assay (phosphorylation of ERK in PREC cells expressing BRAF/RAS wt)) EUB0000655a RAF1
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 453.55, ALogP 4.87, HBA 6, HBD 2, PSA 86.63, QED 0.31
Compound (SMILES): CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl
InChIKey: OMHBPUNFVFNHJK-UHFFFAOYSA-P
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 537.58, ALogP 4.64, HBA 2, HBD 2, PSA 58.2, QED 0.27
Compound (SMILES): OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: FZNCGRZWXLXZSZ-CIQUZCHMSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity towards human TBXA2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 267.28, ALogP -4.49, HBA 8, HBD 8, PSA 153.64, QED 0.25
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: XQVVPGYIWAGRNI-JOCHJYFZSA-N
Target: Ribosomal protein S6 kinase alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75676
Assay: Binding constant for RPS6KA4(Kin.Dom.1-N-terminal) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 521.67, ALogP 3.56, HBA 8, HBD 2, PSA 102.93, QED 0.57
Compound (SMILES): Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O
InChIKey: CUIHSIWYWATEQL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase tousled-like 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKI8
Assay: Binding constant for TLK1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 437.53, ALogP 3.14, HBA 8, HBD 2, PSA 119.03, QED 0.49
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccncc3)c(-c3ccc4c(c3)CC/C4=N\O)[nH]2)cc1
InChIKey: MLSAQOINCGAULQ-QFMPWRQOSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Affinity Phenotypic Cellular interaction: (Western blot assay (phosphorylation of ERK in HCT-116 cells expressing BRAF wt/K-Ras2(G13D))) EUB0000655a RAF1
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 453.55, ALogP 4.87, HBA 6, HBD 2, PSA 86.63, QED 0.31
Compound (SMILES): CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl
InChIKey: OMHBPUNFVFNHJK-UHFFFAOYSA-P
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 537.58, ALogP 4.64, HBA 2, HBD 2, PSA 58.2, QED 0.27
Compound (SMILES): OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: FZNCGRZWXLXZSZ-CIQUZCHMSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 267.28, ALogP -4.49, HBA 8, HBD 8, PSA 153.64, QED 0.25
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: XQVVPGYIWAGRNI-JOCHJYFZSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Binding constant for TNK2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 521.67, ALogP 3.56, HBA 8, HBD 2, PSA 102.93, QED 0.57
Compound (SMILES): Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O
InChIKey: CUIHSIWYWATEQL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Binding constant for TLK2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 437.53, ALogP 3.14, HBA 8, HBD 2, PSA 119.03, QED 0.49
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccncc3)c(-c3ccc4c(c3)CC/C4=N\O)[nH]2)cc1
InChIKey: MLSAQOINCGAULQ-QFMPWRQOSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Affinity Phenotypic Cellular interaction: (Western blot assay (phosphorylation of ERK in HT-1080 cells expressing BRAF wt/N-Ras2(Q61K))) EUB0000655a RAF1
Measurement: IC50 > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 453.55, ALogP 4.87, HBA 6, HBD 2, PSA 86.63, QED 0.31
Compound (SMILES): CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl
InChIKey: OMHBPUNFVFNHJK-UHFFFAOYSA-P
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 537.58, ALogP 4.64, HBA 2, HBD 2, PSA 58.2, QED 0.27
Compound (SMILES): OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: FZNCGRZWXLXZSZ-CIQUZCHMSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 267.28, ALogP -4.49, HBA 8, HBD 8, PSA 153.64, QED 0.25
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: XQVVPGYIWAGRNI-JOCHJYFZSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Binding constant for TRKA kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 521.67, ALogP 3.56, HBA 8, HBD 2, PSA 102.93, QED 0.57
Compound (SMILES): Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O
InChIKey: CUIHSIWYWATEQL-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Binding constant for TNIK kinase domain
Measurement: Kd = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 437.53, ALogP 3.14, HBA 8, HBD 2, PSA 119.03, QED 0.49
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccncc3)c(-c3ccc4c(c3)CC/C4=N\O)[nH]2)cc1
InChIKey: MLSAQOINCGAULQ-QFMPWRQOSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Affinity Phenotypic Cellular interaction: (Western blot assay (phosphorylation of ERK in SKMEL2 cells expressing BRAF wt/N-Ras2(Q61R))) EUB0000655a RAF1
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 453.55, ALogP 4.87, HBA 6, HBD 2, PSA 86.63, QED 0.31
Compound (SMILES): CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl
InChIKey: OMHBPUNFVFNHJK-UHFFFAOYSA-P
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 537.58, ALogP 4.64, HBA 2, HBD 2, PSA 58.2, QED 0.27
Compound (SMILES): OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: FZNCGRZWXLXZSZ-CIQUZCHMSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity towards human AVPR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 267.28, ALogP -4.49, HBA 8, HBD 8, PSA 153.64, QED 0.25
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: XQVVPGYIWAGRNI-JOCHJYFZSA-N
Target: Myosin light chain kinase family member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86YV6
Assay: Binding constant for MYLK4 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 521.67, ALogP 3.56, HBA 8, HBD 2, PSA 102.93, QED 0.57
Compound (SMILES): Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O
InChIKey: CUIHSIWYWATEQL-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Binding constant for TNK2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 437.53, ALogP 3.14, HBA 8, HBD 2, PSA 119.03, QED 0.49
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccncc3)c(-c3ccc4c(c3)CC/C4=N\O)[nH]2)cc1
InChIKey: MLSAQOINCGAULQ-QFMPWRQOSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Affinity Phenotypic Cellular interaction: (Western blot assay (phosphorylation of ERK in A375P cells expressing BRAF V600E/RAS wt)) EUB0000655a RAF1
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 453.55, ALogP 4.87, HBA 6, HBD 2, PSA 86.63, QED 0.31
Compound (SMILES): CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl
InChIKey: OMHBPUNFVFNHJK-UHFFFAOYSA-P
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 537.58, ALogP 4.64, HBA 2, HBD 2, PSA 58.2, QED 0.27
Compound (SMILES): OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: FZNCGRZWXLXZSZ-CIQUZCHMSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibition of human PTGS2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 267.28, ALogP -4.49, HBA 8, HBD 8, PSA 153.64, QED 0.25
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: XQVVPGYIWAGRNI-JOCHJYFZSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Binding constant for GCN2(Kin.Dom.2,S808G) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 521.67, ALogP 3.56, HBA 8, HBD 2, PSA 102.93, QED 0.57
Compound (SMILES): Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O
InChIKey: CUIHSIWYWATEQL-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Binding constant for TRKA kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 437.53, ALogP 3.14, HBA 8, HBD 2, PSA 119.03, QED 0.49
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccncc3)c(-c3ccc4c(c3)CC/C4=N\O)[nH]2)cc1
InChIKey: MLSAQOINCGAULQ-QFMPWRQOSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Affinity Phenotypic Cellular interaction: (Western blot assay (phosphorylation of ERK in Colo250 cells expressing BRAF V600E/RAS wt)) EUB0000655a RAF1
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 453.55, ALogP 4.87, HBA 6, HBD 2, PSA 86.63, QED 0.31
Compound (SMILES): CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl
InChIKey: OMHBPUNFVFNHJK-UHFFFAOYSA-P
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 537.58, ALogP 4.64, HBA 2, HBD 2, PSA 58.2, QED 0.27
Compound (SMILES): OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: FZNCGRZWXLXZSZ-CIQUZCHMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (NIBR assay) measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 267.28, ALogP -4.49, HBA 8, HBD 8, PSA 153.64, QED 0.25
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: XQVVPGYIWAGRNI-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Binding constant for PAK4 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 521.67, ALogP 3.56, HBA 8, HBD 2, PSA 102.93, QED 0.57
Compound (SMILES): Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O
InChIKey: CUIHSIWYWATEQL-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Binding constant for TRKB kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 437.53, ALogP 3.14, HBA 8, HBD 2, PSA 119.03, QED 0.49
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccncc3)c(-c3ccc4c(c3)CC/C4=N\O)[nH]2)cc1
InChIKey: MLSAQOINCGAULQ-QFMPWRQOSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Affinity Phenotypic Cellular interaction: (Western blot assay (phosphorylation of ERK in HT-29 cells expressing BRAF V600E/RAS wt)) EUB0000655a RAF1
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 453.55, ALogP 4.87, HBA 6, HBD 2, PSA 86.63, QED 0.31
Compound (SMILES): CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl
InChIKey: OMHBPUNFVFNHJK-UHFFFAOYSA-P
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 537.58, ALogP 4.64, HBA 2, HBD 2, PSA 58.2, QED 0.27
Compound (SMILES): OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: FZNCGRZWXLXZSZ-CIQUZCHMSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human HRH2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 267.28, ALogP -4.49, HBA 8, HBD 8, PSA 153.64, QED 0.25
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: XQVVPGYIWAGRNI-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase SBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q52WX2
Assay: Binding constant for SBK1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 521.67, ALogP 3.56, HBA 8, HBD 2, PSA 102.93, QED 0.57
Compound (SMILES): Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O
InChIKey: CUIHSIWYWATEQL-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Binding constant for TRKC kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 437.53, ALogP 3.14, HBA 8, HBD 2, PSA 119.03, QED 0.49
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccncc3)c(-c3ccc4c(c3)CC/C4=N\O)[nH]2)cc1
InChIKey: MLSAQOINCGAULQ-QFMPWRQOSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Affinity Phenotypic Cellular interaction: (Western blot assay (phosphorylation of ERK in MALME-3M cells expressing BRAF V600E/RAS wt)) EUB0000655a RAF1
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 453.55, ALogP 4.87, HBA 6, HBD 2, PSA 86.63, QED 0.31
Compound (SMILES): CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl
InChIKey: OMHBPUNFVFNHJK-UHFFFAOYSA-P
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 537.58, ALogP 4.64, HBA 2, HBD 2, PSA 58.2, QED 0.27
Compound (SMILES): OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: FZNCGRZWXLXZSZ-CIQUZCHMSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human BDKRB2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 267.28, ALogP -4.49, HBA 8, HBD 8, PSA 153.64, QED 0.25
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: XQVVPGYIWAGRNI-JOCHJYFZSA-N
Target: Misshapen-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N4C8
Assay: Binding constant for MINK kinase domain
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 521.67, ALogP 3.56, HBA 8, HBD 2, PSA 102.93, QED 0.57
Compound (SMILES): Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O
InChIKey: CUIHSIWYWATEQL-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Binding constant for TTK kinase domain
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 437.53, ALogP 3.14, HBA 8, HBD 2, PSA 119.03, QED 0.49
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccncc3)c(-c3ccc4c(c3)CC/C4=N\O)[nH]2)cc1
InChIKey: MLSAQOINCGAULQ-QFMPWRQOSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Affinity Phenotypic Cellular interaction: (Western blot assay (phosphorylation of ERK in SKMEL28 cells expressing BRAF V600E/RAS wt)) EUB0000655a RAF1
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 453.55, ALogP 4.87, HBA 6, HBD 2, PSA 86.63, QED 0.31
Compound (SMILES): CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl
InChIKey: OMHBPUNFVFNHJK-UHFFFAOYSA-P
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 537.58, ALogP 4.64, HBA 2, HBD 2, PSA 58.2, QED 0.27
Compound (SMILES): OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: FZNCGRZWXLXZSZ-CIQUZCHMSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards human CCKBR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 267.28, ALogP -4.49, HBA 8, HBD 8, PSA 153.64, QED 0.25
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: XQVVPGYIWAGRNI-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase DCLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N568
Assay: Binding constant for DCAMKL2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 521.67, ALogP 3.56, HBA 8, HBD 2, PSA 102.93, QED 0.57
Compound (SMILES): Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O
InChIKey: CUIHSIWYWATEQL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase TXK (SINGLE PROTEIN), Homo sapiens
UniProt: P42681
Assay: Binding constant for TXK kinase domain
Measurement: Kd = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 437.53, ALogP 3.14, HBA 8, HBD 2, PSA 119.03, QED 0.49
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccncc3)c(-c3ccc4c(c3)CC/C4=N\O)[nH]2)cc1
InChIKey: MLSAQOINCGAULQ-QFMPWRQOSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Affinity Biochemical interaction: (Enzymatic assay) EUB0000655a BRAF
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 453.55, ALogP 4.87, HBA 6, HBD 2, PSA 86.63, QED 0.31
Compound (SMILES): CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl
InChIKey: OMHBPUNFVFNHJK-UHFFFAOYSA-P
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 537.58, ALogP 4.64, HBA 2, HBD 2, PSA 58.2, QED 0.27
Compound (SMILES): OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: FZNCGRZWXLXZSZ-CIQUZCHMSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human GHSR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 267.28, ALogP -4.49, HBA 8, HBD 8, PSA 153.64, QED 0.25
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: XQVVPGYIWAGRNI-JOCHJYFZSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Binding constant for ERBB4 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 521.67, ALogP 3.56, HBA 8, HBD 2, PSA 102.93, QED 0.57
Compound (SMILES): Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O
InChIKey: CUIHSIWYWATEQL-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Binding constant for full-length CSNK2A1
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 437.53, ALogP 3.14, HBA 8, HBD 2, PSA 119.03, QED 0.49
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccncc3)c(-c3ccc4c(c3)CC/C4=N\O)[nH]2)cc1
InChIKey: MLSAQOINCGAULQ-QFMPWRQOSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Affinity Biochemical interaction: (Enzymatic assay) EUB0000655a RAF1
Measurement: Ki = 1.72 nM (pChEMBL 8.760000228881836)
Descriptors: MW 453.55, ALogP 4.87, HBA 6, HBD 2, PSA 86.63, QED 0.31
Compound (SMILES): CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl
InChIKey: OMHBPUNFVFNHJK-UHFFFAOYSA-P
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human OPRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 537.58, ALogP 4.64, HBA 2, HBD 2, PSA 58.2, QED 0.27
Compound (SMILES): OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: FZNCGRZWXLXZSZ-CIQUZCHMSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Compound was evaluated for inhibition of rat Ptgs1 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 267.28, ALogP -4.49, HBA 8, HBD 8, PSA 153.64, QED 0.25
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: XQVVPGYIWAGRNI-JOCHJYFZSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Binding constant for HPK1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 521.67, ALogP 3.56, HBA 8, HBD 2, PSA 102.93, QED 0.57
Compound (SMILES): Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O
InChIKey: CUIHSIWYWATEQL-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Binding constant for full-length CSNK2A2
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 437.53, ALogP 3.14, HBA 8, HBD 2, PSA 119.03, QED 0.49
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccncc3)c(-c3ccc4c(c3)CC/C4=N\O)[nH]2)cc1
InChIKey: MLSAQOINCGAULQ-QFMPWRQOSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant expressed in human A375P cells assessed as inhibition of ERK phosphorylation incubated for 60 mins by Western blotting analysis
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 453.55, ALogP 4.87, HBA 6, HBD 2, PSA 86.63, QED 0.31
Compound (SMILES): CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl
InChIKey: OMHBPUNFVFNHJK-UHFFFAOYSA-P
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 537.58, ALogP 4.64, HBA 2, HBD 2, PSA 58.2, QED 0.27
Compound (SMILES): OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: FZNCGRZWXLXZSZ-CIQUZCHMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human NR3C1 in an in vitro cell free assay measured by filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 267.28, ALogP -4.49, HBA 8, HBD 8, PSA 153.64, QED 0.25
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: XQVVPGYIWAGRNI-JOCHJYFZSA-N
Target: Ephrin type-A receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UF33
Assay: Binding constant for EPHA6 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 521.67, ALogP 3.56, HBA 8, HBD 2, PSA 102.93, QED 0.57
Compound (SMILES): Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O
InChIKey: CUIHSIWYWATEQL-UHFFFAOYSA-N
Target: Death-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIK4
Assay: Binding constant for full-length DAPK2
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 437.53, ALogP 3.14, HBA 8, HBD 2, PSA 119.03, QED 0.49
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccncc3)c(-c3ccc4c(c3)CC/C4=N\O)[nH]2)cc1
InChIKey: MLSAQOINCGAULQ-QFMPWRQOSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin) assessed as apparent inhibition constant
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 453.55, ALogP 4.87, HBA 6, HBD 2, PSA 86.63, QED 0.31
Compound (SMILES): CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl
InChIKey: OMHBPUNFVFNHJK-UHFFFAOYSA-P
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 537.58, ALogP 4.64, HBA 2, HBD 2, PSA 58.2, QED 0.27
Compound (SMILES): OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: FZNCGRZWXLXZSZ-CIQUZCHMSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity towards human AGTR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 267.28, ALogP -4.49, HBA 8, HBD 8, PSA 153.64, QED 0.25
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: XQVVPGYIWAGRNI-JOCHJYFZSA-N
Target: Myosin-IIIb (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WXR4
Assay: Binding constant for MYO3B kinase domain
Measurement: Kd = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 521.67, ALogP 3.56, HBA 8, HBD 2, PSA 102.93, QED 0.57
Compound (SMILES): Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O
InChIKey: CUIHSIWYWATEQL-UHFFFAOYSA-N
Target: Death-associated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43293
Assay: Binding constant for full-length DLK
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 437.53, ALogP 3.14, HBA 8, HBD 2, PSA 119.03, QED 0.49
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccncc3)c(-c3ccc4c(c3)CC/C4=N\O)[nH]2)cc1
InChIKey: MLSAQOINCGAULQ-QFMPWRQOSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of c-Raf (unknown origin) assessed as apparent inhibition constant
Measurement: Ki = 1.72 nM (pChEMBL 8.760000228881836)
Descriptors: MW 453.55, ALogP 4.87, HBA 6, HBD 2, PSA 86.63, QED 0.31
Compound (SMILES): CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl
InChIKey: OMHBPUNFVFNHJK-UHFFFAOYSA-P
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 537.58, ALogP 4.64, HBA 2, HBD 2, PSA 58.2, QED 0.27
Compound (SMILES): OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: FZNCGRZWXLXZSZ-CIQUZCHMSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity towards human CCKAR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 267.28, ALogP -4.49, HBA 8, HBD 8, PSA 153.64, QED 0.25
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: XQVVPGYIWAGRNI-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase ULK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PHR2
Assay: Binding constant for ULK3 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 521.67, ALogP 3.56, HBA 8, HBD 2, PSA 102.93, QED 0.57
Compound (SMILES): Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O
InChIKey: CUIHSIWYWATEQL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Binding constant for full-length DRAK2
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 437.53, ALogP 3.14, HBA 8, HBD 2, PSA 119.03, QED 0.49
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccncc3)c(-c3ccc4c(c3)CC/C4=N\O)[nH]2)cc1
InChIKey: MLSAQOINCGAULQ-QFMPWRQOSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant expressed in human COLO 205 cells assessed as inhibition of ERK phosphorylation incubated for 60 mins by Western blotting analysis
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 453.55, ALogP 4.87, HBA 6, HBD 2, PSA 86.63, QED 0.31
Compound (SMILES): CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl
InChIKey: OMHBPUNFVFNHJK-UHFFFAOYSA-P
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 537.58, ALogP 4.64, HBA 2, HBD 2, PSA 58.2, QED 0.27
Compound (SMILES): OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: FZNCGRZWXLXZSZ-CIQUZCHMSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase using sucrose as substrate incubated for 30 mins by glucose-oxidase method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 267.28, ALogP -4.49, HBA 8, HBD 8, PSA 153.64, QED 0.25
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: XQVVPGYIWAGRNI-JOCHJYFZSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Binding constant for ACVR1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 521.67, ALogP 3.56, HBA 8, HBD 2, PSA 102.93, QED 0.57
Compound (SMILES): Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O
InChIKey: CUIHSIWYWATEQL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Binding constant for full-length DYRK1B
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 437.53, ALogP 3.14, HBA 8, HBD 2, PSA 119.03, QED 0.49
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccncc3)c(-c3ccc4c(c3)CC/C4=N\O)[nH]2)cc1
InChIKey: MLSAQOINCGAULQ-QFMPWRQOSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant expressed in human HT-29 cells assessed as inhibition of ERK phosphorylation incubated for 60 mins by Western blotting analysis
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 453.55, ALogP 4.87, HBA 6, HBD 2, PSA 86.63, QED 0.31
Compound (SMILES): CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl
InChIKey: OMHBPUNFVFNHJK-UHFFFAOYSA-P
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 537.58, ALogP 4.64, HBA 2, HBD 2, PSA 58.2, QED 0.27
Compound (SMILES): OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: FZNCGRZWXLXZSZ-CIQUZCHMSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 267.28, ALogP -4.49, HBA 8, HBD 8, PSA 153.64, QED 0.25
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: XQVVPGYIWAGRNI-JOCHJYFZSA-N
Target: Activin receptor type-2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13705
Assay: Binding constant for ACVR2B kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 521.67, ALogP 3.56, HBA 8, HBD 2, PSA 102.93, QED 0.57
Compound (SMILES): Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O
InChIKey: CUIHSIWYWATEQL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Binding constant for full-length ERK1
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 437.53, ALogP 3.14, HBA 8, HBD 2, PSA 119.03, QED 0.49
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccncc3)c(-c3ccc4c(c3)CC/C4=N\O)[nH]2)cc1
InChIKey: MLSAQOINCGAULQ-QFMPWRQOSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant expressed in human SK-MEL-28 cells assessed as inhibition of ERK phosphorylation incubated for 60 mins by Western blotting analysis
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 453.55, ALogP 4.87, HBA 6, HBD 2, PSA 86.63, QED 0.31
Compound (SMILES): CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl
InChIKey: OMHBPUNFVFNHJK-UHFFFAOYSA-P
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity towards human TBXA2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 537.58, ALogP 4.64, HBA 2, HBD 2, PSA 58.2, QED 0.27
Compound (SMILES): OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: FZNCGRZWXLXZSZ-CIQUZCHMSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 267.28, ALogP -4.49, HBA 8, HBD 8, PSA 153.64, QED 0.25
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: XQVVPGYIWAGRNI-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase 32A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WU08
Assay: Binding constant for YANK1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 521.67, ALogP 3.56, HBA 8, HBD 2, PSA 102.93, QED 0.57
Compound (SMILES): Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O
InChIKey: CUIHSIWYWATEQL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Binding constant for full-length ERK2
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 437.53, ALogP 3.14, HBA 8, HBD 2, PSA 119.03, QED 0.49
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccncc3)c(-c3ccc4c(c3)CC/C4=N\O)[nH]2)cc1
InChIKey: MLSAQOINCGAULQ-QFMPWRQOSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant expressed in human Malme-3M cells assessed as inhibition of ERK phosphorylation incubated for 60 mins by Western blotting analysis
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 453.55, ALogP 4.87, HBA 6, HBD 2, PSA 86.63, QED 0.31
Compound (SMILES): CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl
InChIKey: OMHBPUNFVFNHJK-UHFFFAOYSA-P
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 537.58, ALogP 4.64, HBA 2, HBD 2, PSA 58.2, QED 0.27
Compound (SMILES): OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: FZNCGRZWXLXZSZ-CIQUZCHMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 267.28, ALogP -4.49, HBA 8, HBD 8, PSA 153.64, QED 0.25