lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3nsc4ncnc(N)c34)cc2)c1
InChIKey: QKPLUKMJEKRAJD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TAO1
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 394.44, ALogP 4.43, HBA 6, HBD 3, PSA 105.82, QED 0.48
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3noc4ncnc(N)c34)cc2)c1
InChIKey: KTQYQHLIMZOBSM-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SLK
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 360.38, ALogP 3.82, HBA 6, HBD 3, PSA 118.96, QED 0.51
Compound (SMILES): Nc1ncnc2onc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIKey: ZXLFIHLBHMLHFJ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ERBB4
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 414.35, ALogP 4.53, HBA 6, HBD 3, PSA 118.96, QED 0.45
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3nsc4ncnc(N)c34)cc2)c1
InChIKey: QKPLUKMJEKRAJD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Srms (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3Y6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SRMS
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 394.44, ALogP 4.43, HBA 6, HBD 3, PSA 105.82, QED 0.48
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3noc4ncnc(N)c34)cc2)c1
InChIKey: KTQYQHLIMZOBSM-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14012
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 360.38, ALogP 3.82, HBA 6, HBD 3, PSA 118.96, QED 0.51
Compound (SMILES): Nc1ncnc2onc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIKey: ZXLFIHLBHMLHFJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase DCLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15075
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DCAMKL1
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 414.35, ALogP 4.53, HBA 6, HBD 3, PSA 118.96, QED 0.45
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3nsc4ncnc(N)c34)cc2)c1
InChIKey: QKPLUKMJEKRAJD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 394.44, ALogP 4.43, HBA 6, HBD 3, PSA 105.82, QED 0.48
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3noc4ncnc(N)c34)cc2)c1
InChIKey: KTQYQHLIMZOBSM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K5
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 360.38, ALogP 3.82, HBA 6, HBD 3, PSA 118.96, QED 0.51
Compound (SMILES): Nc1ncnc2onc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIKey: ZXLFIHLBHMLHFJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FYN
Measurement: Ki > 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 414.35, ALogP 4.53, HBA 6, HBD 3, PSA 118.96, QED 0.45
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3nsc4ncnc(N)c34)cc2)c1
InChIKey: QKPLUKMJEKRAJD-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IRAK4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 394.44, ALogP 4.43, HBA 6, HBD 3, PSA 105.82, QED 0.48
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3noc4ncnc(N)c34)cc2)c1
InChIKey: KTQYQHLIMZOBSM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase DCLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15075
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DCAMKL1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 360.38, ALogP 3.82, HBA 6, HBD 3, PSA 118.96, QED 0.51
Compound (SMILES): Nc1ncnc2onc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIKey: ZXLFIHLBHMLHFJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NEK2
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 414.35, ALogP 4.53, HBA 6, HBD 3, PSA 118.96, QED 0.45
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3nsc4ncnc(N)c34)cc2)c1
InChIKey: QKPLUKMJEKRAJD-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK2A1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 394.44, ALogP 4.43, HBA 6, HBD 3, PSA 105.82, QED 0.48
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3noc4ncnc(N)c34)cc2)c1
InChIKey: KTQYQHLIMZOBSM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FGFR3
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 360.38, ALogP 3.82, HBA 6, HBD 3, PSA 118.96, QED 0.51
Compound (SMILES): Nc1ncnc2onc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIKey: ZXLFIHLBHMLHFJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 414.35, ALogP 4.53, HBA 6, HBD 3, PSA 118.96, QED 0.45
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3nsc4ncnc(N)c34)cc2)c1
InChIKey: QKPLUKMJEKRAJD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LYN
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 394.44, ALogP 4.43, HBA 6, HBD 3, PSA 105.82, QED 0.48
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3noc4ncnc(N)c34)cc2)c1
InChIKey: KTQYQHLIMZOBSM-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ERBB4
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 360.38, ALogP 3.82, HBA 6, HBD 3, PSA 118.96, QED 0.51
Compound (SMILES): Nc1ncnc2onc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIKey: ZXLFIHLBHMLHFJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MARK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7KZI7
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MARK2
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 414.35, ALogP 4.53, HBA 6, HBD 3, PSA 118.96, QED 0.45
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3nsc4ncnc(N)c34)cc2)c1
InChIKey: QKPLUKMJEKRAJD-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK1
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 394.44, ALogP 4.43, HBA 6, HBD 3, PSA 105.82, QED 0.48
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3noc4ncnc(N)c34)cc2)c1
InChIKey: KTQYQHLIMZOBSM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK4
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 360.38, ALogP 3.82, HBA 6, HBD 3, PSA 118.96, QED 0.51
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3nsc4ncnc(N)c34)cc2)c1
InChIKey: QKPLUKMJEKRAJD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 394.44, ALogP 4.43, HBA 6, HBD 3, PSA 105.82, QED 0.48
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3nsc4ncnc(N)c34)cc2)c1
InChIKey: QKPLUKMJEKRAJD-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1D
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 394.44, ALogP 4.43, HBA 6, HBD 3, PSA 105.82, QED 0.48
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3nsc4ncnc(N)c34)cc2)c1
InChIKey: QKPLUKMJEKRAJD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FGFR1
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 394.44, ALogP 4.43, HBA 6, HBD 3, PSA 105.82, QED 0.48
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3nsc4ncnc(N)c34)cc2)c1
InChIKey: QKPLUKMJEKRAJD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3A
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 394.44, ALogP 4.43, HBA 6, HBD 3, PSA 105.82, QED 0.48
Compound (SMILES): CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCNCCCCCCN
InChIKey: QVOGBBWMRBXMPM-QFIPXVFZSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Antagonist activity against rat GluR1 flop expressed in Xenopus laevis oocyte assessed as inhibition of glutamate-induced current at holding potential -100 mV by two electrode voltage clamp method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 434.63, ALogP 2.61, HBA 5, HBD 5, PSA 116.48, QED 0.23
Compound (SMILES): Cc1ccc(Cl)c(N(CC#N)c2cc(Nc3ccc(OC[C@@H](O)CN(C)C)cc3)ncn2)c1
InChIKey: FIRZNFNHYVXQPP-IBGZPJMESA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 K89T mutant/CycA3
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 466.97, ALogP 4.15, HBA 8, HBD 2, PSA 97.54, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)CN)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)CCc2ccc(Cl)cc2Cl)CC1
InChIKey: JKCHNCUBXBYAJL-QHCPKHFHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Activity at MC4R assessed as inhibition of alpha-MSH-stimulated cAMP production
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 573.49, ALogP 5.46, HBA 4, HBD 2, PSA 78.67, QED 0.42
Compound (SMILES): FC(F)(F)c1cc(CO[C@H]2CC[C@@H](CN3CCCCC3)[C@@H]2c2ccccc2)cc(C(F)(F)F)c1
InChIKey: WEQFWNUSYJUVBN-OYDLWJJNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 485.51, ALogP 7.29, HBA 2, HBD 0, PSA 12.47, QED 0.4
Compound (SMILES): COCCOCn1cnc2c(ncn2[C@@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c1=O
InChIKey: QPPZYEKWBRUPAS-QGGAYTEESA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human TPase in presence of 100 uM thymidine
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 682.73, ALogP 3.98, HBA 13, HBD 0, PSA 142.23, QED 0.1
Compound (SMILES): COCCOCn1cnc2c(ncn2[C@@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](O)[C@H]2O)c1=O
InChIKey: RIBPPMFRQYXNBP-DWCTZGTLSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human TPase in presence of 100 uM thymidine
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 598.66, ALogP 2.84, HBA 11, HBD 2, PSA 130.09, QED 0.16
Compound (SMILES): COCCOCNC(=O)c1ncn([C@@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](O)[C@H]2O)c1N
InChIKey: ABBGRHAXBBOQBR-QWOIFIOOSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human TPase in presence of 100 uM thymidine
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 588.66, ALogP 2.44, HBA 10, HBD 4, PSA 150.32, QED 0.1
Compound (SMILES): CC(=O)N1CCC(N(C)[C@@H]2CCN(C(=O)N3CC[C@H](N(C)C(=O)c4ccc(-c5ccc(C(F)(F)F)cc5)cc4)C3)C2)CC1
InChIKey: QZEKUSOILSDJRT-WDYNHAJCSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 599.7, ALogP 4.66, HBA 4, HBD 0, PSA 67.41, QED 0.5
Compound (SMILES): COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(O)ncnc43)[C@H](O)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIKey: PQXVLEMIGAJLIN-BQOYKFDPSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human TPase in presence of 100 uM thymidine
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 570.6, ALogP 3.18, HBA 11, HBD 3, PSA 141.21, QED 0.23
Compound (SMILES): CN(CCCC1CCCCC1)[C@@H]1CCN(C(=O)N2CC[C@H](N(C)C(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)C2)C1
InChIKey: YZQZQKIYXFIBBS-JSOSNVBQSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 598.75, ALogP 7.01, HBA 3, HBD 0, PSA 47.1, QED 0.33
Compound (SMILES): CN(CCC(C)(C)c1ccc(Cl)cc1)[C@@H]1CCN(C(=O)N2CC[C@H](N(C)C(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)C2)C1
InChIKey: HBXQWXWOURVHKD-ZWXJPIIXSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 14.45 nM (pChEMBL 7.840000152587891)
Descriptors: MW 655.21, ALogP 7.67, HBA 3, HBD 0, PSA 47.1, QED 0.25
Compound (SMILES): CCN(CCC(C)(C)c1ccc(Cl)cc1)[C@@H]1CCN(C(=O)N2CC[C@H](N(C)C(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)C2)C1
InChIKey: LLHJBFFDBZCULR-JHOUSYSJSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 669.23, ALogP 8.06, HBA 3, HBD 0, PSA 47.1, QED 0.23
Compound (SMILES): CC(=O)N(CCC(C)(C)c1ccc(Cl)cc1)[C@@H]1CCN(C(=O)N2CC[C@H](N(C)C(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)C2)C1
InChIKey: RBEHDVPXNSTDRW-JHOUSYSJSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 683.22, ALogP 7.58, HBA 3, HBD 0, PSA 64.17, QED 0.25
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc(NS(C)(=O)=O)cc2)cc1)[C@H]1CCN(C(=O)N2CC[C@H](NCCCc3ccccc3)C2)C1
InChIKey: UIWRFGJWARXTLY-CONSDPRKSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 603.79, ALogP 4.29, HBA 5, HBD 2, PSA 102.06, QED 0.34
Compound (SMILES): CC(=O)Nc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@H](NCCCc5ccccc5)C4)C3)cc2)cc1
InChIKey: JHNWXXNPDPQMFQ-ACHIHNKUSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 567.73, ALogP 4.88, HBA 4, HBD 2, PSA 84.99, QED 0.36
Compound (SMILES): COC(=O)c1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@H](NCCCc5ccccc5)C4)C3)cc2)cc1
InChIKey: OCHNJVRWOJFXHV-CONSDPRKSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 568.72, ALogP 4.7, HBA 5, HBD 1, PSA 82.19, QED 0.3
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1)[C@H]1CCN(C(=O)N2CC[C@H](NCCCc3ccccc3)C2)C1
InChIKey: QRCYXSRRAQHRGX-VMPREFPWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 594.68, ALogP 5.82, HBA 4, HBD 1, PSA 65.12, QED 0.32
Compound (SMILES): C=CCNC(=O)c1ncn([C@@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](O)[C@H]2O)c1N
InChIKey: ZFXZXHFKYRDUMB-BQOYKFDPSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human TPase in presence of 100 uM thymidine
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 540.62, ALogP 3.01, HBA 8, HBD 4, PSA 131.86, QED 0.18
Compound (SMILES): CN[C@H]1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1
InChIKey: ATUPAULHDXBCOY-GBESFXJTSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 417.39, ALogP 5.78, HBA 2, HBD 1, PSA 21.26, QED 0.62
Compound (SMILES): N[C@H]1CC[C@@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1
InChIKey: TZYWVNRQPJYYMS-RCCFBDPRSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 403.37, ALogP 5.51, HBA 2, HBD 1, PSA 35.25, QED 0.68
Compound (SMILES): CN(CC(N)=O)[C@H]1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1
InChIKey: GUZKLWUGCGHFHH-IRFCIJBXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 474.45, ALogP 4.97, HBA 3, HBD 1, PSA 55.56, QED 0.58
Compound (SMILES): NC(=O)CN[C@H]1CC[C@@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1
InChIKey: FIYPEZLIXJZQOT-NLWGTHIKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 460.42, ALogP 4.63, HBA 3, HBD 2, PSA 64.35, QED 0.59
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)C(F)(F)F)c3ccccc32)CC1
InChIKey: UISZGTKWUGURNK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from human dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 437.85, ALogP 3.71, HBA 5, HBD 1, PSA 51.18, QED 0.74
Compound (SMILES): CSc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@H](NCCCc5ccccc5)C4)C3)cc2)cc1
InChIKey: JMWRJVZSBUSJJK-KYJUHHDHSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 556.78, ALogP 5.64, HBA 4, HBD 1, PSA 55.89, QED 0.27
Compound (SMILES): O=[N+]([O-])c1ccc2nc(O)c(-c3ccccc3)c(O)c2c1
InChIKey: FHJYCGCXAYLWFD-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FAS
Measurement: IC50 = 1403 nM (pChEMBL 5.849999904632568)
Descriptors: MW 282.25, ALogP 3.22, HBA 5, HBD 2, PSA 96.49, QED 0.56
Compound (SMILES): CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCNCCN
InChIKey: XCAYLCMRVNKMHD-SFHVURJKSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Antagonist activity against rat GluR1 flop expressed in Xenopus laevis oocyte assessed as inhibition of glutamate-induced current at holding potential -100 mV by two electrode voltage clamp method
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 378.52, ALogP 1.05, HBA 5, HBD 5, PSA 116.48, QED 0.31
Compound (SMILES): CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCNCCCN
InChIKey: WTRXMUJOLMLHKE-IBGZPJMESA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Antagonist activity against rat GluR1 flop expressed in Xenopus laevis oocyte assessed as inhibition of glutamate-induced current at holding potential -100 mV by two electrode voltage clamp method
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 392.54, ALogP 1.44, HBA 5, HBD 5, PSA 116.48, QED 0.29
Compound (SMILES): N#Cc1cc2c(N)c(-c3ccccc3)c(O)nc2cc1Cl
InChIKey: UOPNYVZIXYKEFV-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FAS
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 295.73, ALogP 3.71, HBA 4, HBD 2, PSA 82.93, QED 0.72
Compound (SMILES): CCC[C@@H]1C[C@@H]2C[C@]13Cc1cc(O)ccc1C3=C(C)C2=O
InChIKey: KYOFSMKRNGJKGT-PJIJBLCYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human recombinant ERbeta by scintillation proximity assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 282.38, ALogP 4.12, HBA 2, HBD 1, PSA 37.3, QED 0.89
Compound (SMILES): CC(C)C[C@H](NC(=O)CCN)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)CCc2ccc(Cl)cc2Cl)CC1
InChIKey: LPHQBJBSTAQIHO-DEOSSOPVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 587.51, ALogP 5.85, HBA 4, HBD 2, PSA 78.67, QED 0.37
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)[C@H]1CCN(C(=O)N2CC[C@H](NCCCc3ccccc3)C2)C1
InChIKey: RCKQSOSJWIPOPL-KYJUHHDHSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 578.68, ALogP 5.94, HBA 3, HBD 1, PSA 55.89, QED 0.34
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)[C@H]1CCN(C(=O)N2CC[C@@H](NCCc3ccccc3)C2)C1
InChIKey: KCGLVUGMAHUWQK-WDYNHAJCSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 564.65, ALogP 5.55, HBA 3, HBD 1, PSA 55.89, QED 0.41
Compound (SMILES): N[C@@H]1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccccc1
InChIKey: TZYWVNRQPJYYMS-SQNIBIBYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 403.37, ALogP 5.51, HBA 2, HBD 1, PSA 35.25, QED 0.68
Compound (SMILES): NC(=O)CNC[C@@H]1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccccc1
InChIKey: CRYGFTHBEMRCNH-LRQRDZAKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 474.45, ALogP 4.88, HBA 3, HBD 2, PSA 64.35, QED 0.54
Compound (SMILES): NC(=O)CN[C@@H]1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccccc1
InChIKey: FIYPEZLIXJZQOT-HBFSDRIKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 460.42, ALogP 4.63, HBA 3, HBD 2, PSA 64.35, QED 0.59
Compound (SMILES): Oc1nc(CN[C@@H]2CC[C@H](OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H]2c2ccccc2)c[nH]1
InChIKey: KTYSLTJQOIHOCO-HKBOAZHASA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 499.46, ALogP 5.77, HBA 4, HBD 3, PSA 70.17, QED 0.36
Compound (SMILES): COc1cc(C(=O)c2c(OCC(=O)O)ccc3ccccc23)cc(OC)c1OC
InChIKey: GKSMDAOMTBHTCV-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 396.4, ALogP 3.56, HBA 6, HBD 1, PSA 91.29, QED 0.58
Compound (SMILES): NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: JXNGDSIPMBNTNL-HJOGWXRNSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of recombinant human ACE C-domain expressed in CHO cells using Cbz-Phe-His-Leu as substrate preincubated for 15 mins followed by substrate addition and measured after 10 mins by fluorescence spectrophotometric analysis
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 494.59, ALogP 2.45, HBA 5, HBD 6, PSA 157.54, QED 0.18
Compound (SMILES): NCCCC[C@H](N[C@H](CCc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: JXNGDSIPMBNTNL-VXNXHJTFSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of testis ACE C domain
Measurement: Ki = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 494.59, ALogP 2.45, HBA 5, HBD 6, PSA 157.54, QED 0.18
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccc(C(F)(F)F)cc3)c3ccccc32)CC1
InChIKey: FWLGZKNBTCYEHG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from human dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 513.95, ALogP 5.48, HBA 5, HBD 1, PSA 51.18, QED 0.49
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)[C@H]1CCN(C(=O)N2CC[C@H](NCCC(C)(C)c3ccc(Cl)cc3)C2)C1
InChIKey: ZIYMZLIFVYQZGG-CONSDPRKSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 641.18, ALogP 7.32, HBA 3, HBD 1, PSA 55.89, QED 0.28
Compound (SMILES): O=[N+]([O-])c1cc2c(O)c(-c3ccc4ccccc4c3)c(O)nc2cc1Cl
InChIKey: MWEPMKZTMUWAJN-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12785
Assay: Inhibition of rat FAS
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 366.76, ALogP 5.03, HBA 5, HBD 2, PSA 96.49, QED 0.38
Compound (SMILES): O=[N+]([O-])c1cc2c(O)c(-c3cccs3)c(O)nc2cc1Cl
InChIKey: LPAUGHAEQVNVPI-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12785
Assay: Inhibition of rat FAS
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 322.73, ALogP 3.94, HBA 6, HBD 2, PSA 96.49, QED 0.55
Compound (SMILES): O=[N+]([O-])c1cc2c(O)c(-c3nn[nH]n3)c(O)nc2cc1Cl
InChIKey: BUZBBKVXZUMPFB-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12785
Assay: Inhibition of rat FAS
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 308.64, ALogP 1.39, HBA 8, HBD 3, PSA 150.95, QED 0.47
Compound (SMILES): CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCNCCCCN
InChIKey: PGYCCCLEQZODDY-FQEVSTJZSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Antagonist activity against rat GluR1 flop expressed in Xenopus laevis oocyte assessed as inhibition of glutamate-induced current at holding potential -80 mV by two electrode voltage clamp method
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 406.57, ALogP 1.83, HBA 5, HBD 5, PSA 116.48, QED 0.27
Compound (SMILES): CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCNCCCCCN
InChIKey: KGUXYTCVBMZYPA-NRFANRHFSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Antagonist activity against rat GluR1 flop expressed in Xenopus laevis oocyte assessed as inhibition of glutamate-induced current at holding potential -100 mV by two electrode voltage clamp method
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 420.6, ALogP 2.22, HBA 5, HBD 5, PSA 116.48, QED 0.25
Compound (SMILES): COc1ccc(CNc2c(-c3ccccc3)c(O)nc3cc(Cl)c(C#N)cc23)cc1
InChIKey: KWXKCJGNKBMAQU-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FAS
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 415.88, ALogP 5.75, HBA 5, HBD 2, PSA 78.17, QED 0.43
Compound (SMILES): N#Cc1cc2c(NCc3ccccc3)c(-c3ccccc3)c(O)nc2cc1Cl
InChIKey: CRUMIGXKRVUKAN-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FAS
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 385.85, ALogP 5.74, HBA 4, HBD 2, PSA 68.94, QED 0.47
Compound (SMILES): c1ccc2/c(=N/CCCCCCC/N=c3\c4ccccc4nc4n3CCCC4)n3c(nc2c1)CCCC3
InChIKey: GIMUKLKOMKVEDQ-QTDLIUEZSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of horse serum BChE
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 494.69, ALogP 5.51, HBA 6, HBD 0, PSA 60.36, QED 0.3
Compound (SMILES): CC1=C2c3ccc(O)cc3C[C@@]23CCC[C@H](C3)C1=O
InChIKey: BYZYXFWTJXNQDV-DIFFPNOSSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human recombinant ERbeta by scintillation proximity assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 254.33, ALogP 3.48, HBA 2, HBD 1, PSA 37.3, QED 0.77
Compound (SMILES): CC[C@@H]1CC[C@@H]2C[C@]13Cc1cc(O)ccc1C3=C(C)C2=O
InChIKey: CAOZZLPOGSSZNL-TVZGQMOCSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human recombinant ERbeta by scintillation proximity assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 282.38, ALogP 4.12, HBA 2, HBD 1, PSA 37.3, QED 0.84
Compound (SMILES): CCCC(=O)c1ccc(O)cc1
InChIKey: GFBLPULLSAPXDC-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3
Measurement: IC50 = 89510 nM (pChEMBL 4.050000190734863)
Descriptors: MW 164.2, ALogP 2.38, HBA 2, HBD 1, PSA 37.3, QED 0.7
Compound (SMILES): CCCCC(=O)c1ccc(O)cc1
InChIKey: ZKCJJGOOPOIZTE-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3
Measurement: IC50 = 60520 nM (pChEMBL 4.21999979019165)
Descriptors: MW 178.23, ALogP 2.77, HBA 2, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): CCCCCC(=O)c1ccc(O)cc1
InChIKey: YDGNMJZDWLQUTE-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3
Measurement: IC50 = 18020 nM (pChEMBL 4.739999771118164)
Descriptors: MW 192.26, ALogP 3.16, HBA 2, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): CCCCCCC(=O)c1ccc(O)cc1
InChIKey: MAZPQHJYGKZQEA-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3
Measurement: IC50 = 7840 nM (pChEMBL 5.110000133514404)
Descriptors: MW 206.28, ALogP 3.55, HBA 2, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): Cc1ccc(CN[C@@H]2CCN(C(=O)N3CC[C@H](N(C)C(=O)c4ccc(-c5ccc(C(F)(F)F)cc5)cc4)C3)C2)o1
InChIKey: HANLAPNDBNRKKI-FTJBHMTQSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 554.61, ALogP 5.4, HBA 4, HBD 1, PSA 69.03, QED 0.44
Compound (SMILES): CN(CC(N)=O)C[C@@H]1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccccc1
InChIKey: GZGUANKWGWEJTK-XJABCFGWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 488.47, ALogP 5.22, HBA 3, HBD 1, PSA 55.56, QED 0.52
Compound (SMILES): O=C1OCC(c2ccc(-c3nn[nH]n3)cc2)=C1c1ccccc1
InChIKey: YIBBBUDMCSMNAO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of COX1
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 304.31, ALogP 2.33, HBA 5, HBD 1, PSA 80.76, QED 0.75
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(-c3nn[nH]n3)cc2)cc1
InChIKey: VQNSFIPZNLIAGC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of COX1
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 370.34, ALogP 4.05, HBA 5, HBD 1, PSA 72.28, QED 0.59
Compound (SMILES): Cc1cccc(C(=O)NN2c3ccc(Cl)cc3N=C(N3CCN(C)CC3)c3ccccc32)c1
InChIKey: HPOUQSRZENVPHH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from human dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 459.98, ALogP 4.77, HBA 5, HBD 1, PSA 51.18, QED 0.6
Compound (SMILES): COc1cccc(C(=O)NN2c3ccc(Cl)cc3N=C(N3CCN(C)CC3)c3ccccc32)c1
InChIKey: RYOFZZILNKTXCE-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from human dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 475.98, ALogP 4.47, HBA 6, HBD 1, PSA 60.41, QED 0.61
Compound (SMILES): Cc1cc(-c2c(O)nc3cc(Cl)c([N+](=O)[O-])cc3c2O)on1
InChIKey: YIQJMHHKLNSGTF-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12785
Assay: Inhibition of rat FAS
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 321.68, ALogP 3.17, HBA 7, HBD 2, PSA 122.52, QED 0.55
Compound (SMILES): O=[N+]([O-])c1cc2c(O)c(-c3ccc(-c4ccccc4)cc3)c(O)nc2cc1Cl
InChIKey: BXMYJTIFARIDOU-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12785
Assay: Inhibition of rat FAS
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 392.8, ALogP 5.54, HBA 5, HBD 2, PSA 96.49, QED 0.35
Compound (SMILES): N#Cc1cc2c(C#N)c(-c3ccccc3)c(O)nc2cc1Cl
InChIKey: QBZFIOCZBFAVKG-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FAS
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 305.72, ALogP 4, HBA 4, HBD 1, PSA 80.7, QED 0.74
Compound (SMILES): N#Cc1cc2c(O)c(-c3cccc(-c4ccccc4)c3)c(O)nc2cc1Cl
InChIKey: ZAWULWHMQQDEDS-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FAS
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 372.81, ALogP 5.51, HBA 4, HBD 2, PSA 77.14, QED 0.49
Compound (SMILES): CC1=C2c3ccc4[nH]nnc4c3CC2(Cc2ccc(F)cc2)CCC1=O
InChIKey: NYZIRGGMYKKDJX-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ER beta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.39, ALogP 4.02, HBA 3, HBD 1, PSA 58.64, QED 0.76
Compound (SMILES): CC1=C2c3ccc(O)cc3CC2(Cc2ccccc2)CCC1=O
InChIKey: ADTLCXAJDYLQPZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ER alpha
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 304.39, ALogP 4.31, HBA 2, HBD 1, PSA 37.3, QED 0.9
Compound (SMILES): CC[C@H]1CC[C@@H]2C[C@]13Cc1cc(O)ccc1C3=C(C)C2=O
InChIKey: CAOZZLPOGSSZNL-UHYGZKCKSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human recombinant ERbeta by scintillation proximity assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 282.38, ALogP 4.12, HBA 2, HBD 1, PSA 37.3, QED 0.84
Compound (SMILES): CCCCCCCC(=O)c1ccc(O)cc1
InChIKey: GPDYSJOGSNWMDZ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3
Measurement: IC50 = 6520 nM (pChEMBL 5.190000057220459)
Descriptors: MW 220.31, ALogP 3.94, HBA 2, HBD 1, PSA 37.3, QED 0.56
Compound (SMILES): CCCCCCCCC(=O)c1ccc(O)cc1
InChIKey: JZBXYOOARNRUME-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3
Measurement: IC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 234.34, ALogP 4.33, HBA 2, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): CCCCCCCCCC(=O)c1ccc(O)cc1
InChIKey: PKEQJRNMFGPHMC-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3
Measurement: IC50 = 4970 nM (pChEMBL 5.300000190734863)
Descriptors: MW 248.37, ALogP 4.72, HBA 2, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): CCCCCCCCCCCC(=O)c1ccc(O)cc1
InChIKey: LQWPEACAJAMZQF-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3
Measurement: IC50 = 7550 nM (pChEMBL 5.119999885559082)
Descriptors: MW 276.42, ALogP 5.5, HBA 2, HBD 1, PSA 37.3, QED 0.43
Compound (SMILES): O=c1c2ncn([C@@H]3O[C@H](COC(c4ccccc4)(c4ccccc4)c4ccccc4)[C@@H](O)[C@H]3O)c2ncn1CC1CCCCC1
InChIKey: CFSSQQKSMHGUJB-QSYCCZFCSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human TPase in presence of 100 uM thymidine
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 606.72, ALogP 4.8, HBA 9, HBD 2, PSA 111.63, QED 0.23
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)[C@H]1CCN(C(=O)N2CC[C@@H](NCc3ccccn3)C2)C1
InChIKey: YHTOYRUGAYOESS-SXOMAYOGSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 551.61, ALogP 4.9, HBA 4, HBD 1, PSA 68.78, QED 0.47
Compound (SMILES): NC(=O)N[C@@H]1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccccc1
InChIKey: VGUKDVJSFQFTIS-SQNIBIBYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 446.39, ALogP 5.22, HBA 2, HBD 2, PSA 64.35, QED 0.62
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc(C#N)cc2)cc1)[C@H]1CCN(C(=O)N2CC[C@H](NCCCc3ccccc3)C2)C1
InChIKey: XMFDSFJROGOWDC-CONSDPRKSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 535.69, ALogP 4.79, HBA 4, HBD 1, PSA 79.68, QED 0.42
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3cccc(F)c3)c3ccccc32)CC1
InChIKey: VKFAOBDNOUTZCC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from human dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 463.94, ALogP 4.6, HBA 5, HBD 1, PSA 51.18, QED 0.6
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3cccc(Cl)c3)c3ccccc32)CC1
InChIKey: CVACHCAWLODKMA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from human dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 480.4, ALogP 5.12, HBA 5, HBD 1, PSA 51.18, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CCS)cc1
InChIKey: QGPJKQACZFKJBW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 by stopped-flow CO2 hydrase assay
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 260.34, ALogP 0.59, HBA 4, HBD 3, PSA 89.26, QED 0.69
Compound (SMILES): O=[N+]([O-])c1cc2c(O)c(-c3ccc(OCc4ccccc4)cc3)c(O)nc2cc1Cl
InChIKey: SDABUGPPYLAEKR-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12785
Assay: Inhibition of rat FAS
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 422.82, ALogP 5.45, HBA 6, HBD 2, PSA 105.72, QED 0.33
Compound (SMILES): N#Cc1ccc2nc(O)c(-c3ccccc3)c(O)c2c1
InChIKey: VVJMONZJRBLNMY-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FAS
Measurement: IC50 = 1294 nM (pChEMBL 5.889999866485596)
Descriptors: MW 262.27, ALogP 3.18, HBA 4, HBD 2, PSA 77.14, QED 0.71
Compound (SMILES): N#Cc1cc2c(O)c(-c3ccccc3)c(O)nc2cc1Cl
InChIKey: APUUFTYSULQNTN-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FAS
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 296.71, ALogP 3.84, HBA 4, HBD 2, PSA 77.14, QED 0.72
Compound (SMILES): CC(N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)CCc2ccc(Cl)cc2Cl)CC1
InChIKey: ALICJAVKXRNQDP-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 474.35, ALogP 5.31, HBA 3, HBD 1, PSA 49.57, QED 0.64
Compound (SMILES): CCCCC(N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)CCc2ccc(Cl)cc2Cl)CC1
InChIKey: ADRDTTJUTJRJPA-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 516.44, ALogP 6.48, HBA 3, HBD 1, PSA 49.57, QED 0.44
Compound (SMILES): CC1=C2c3ccc(O)cc3CC2(Cc2ccc(Cl)cc2)CCC1=O
InChIKey: VXUQQBKYGQBLBA-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to wild type ERalpha
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 338.83, ALogP 4.97, HBA 2, HBD 1, PSA 37.3, QED 0.84
Compound (SMILES): O=C1CCC2(Cc3ccccc3)Cc3c(ccc4[nH]ncc34)C2=C1c1ccc(OCCN2CCCCC2)cc1
InChIKey: QVVZKGBRCGNLJU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activity at ERalpha L384M/M421G/G521R mutant in HeLa cells assessed as activation of SEAP reporter gene
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 517.67, ALogP 6.49, HBA 4, HBD 1, PSA 58.22, QED 0.3
Compound (SMILES): CCC[C@@H]1CC[C@@H]2C[C@]13Cc1cc(O)ccc1C3=C(C)C2=O
InChIKey: HKZLJHKHDPBFSI-RCDCFZSISA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human recombinant ERbeta by scintillation proximity assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 296.41, ALogP 4.51, HBA 2, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): O=c1c2ncn([C@@H]3O[C@H](COC(c4ccccc4)(c4ccccc4)c4ccccc4)[C@@H](O)[C@H]3O)c2ncn1Cc1ccccc1
InChIKey: AUYLAWYEMLZGBM-QSYCCZFCSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human TPase in presence of 100 uM thymidine
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 600.68, ALogP 4.27, HBA 9, HBD 2, PSA 111.63, QED 0.24
Compound (SMILES): COC(=O)/C=C/Cn1cnc2c(ncn2[C@@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](O)[C@H]2O)c1=O
InChIKey: LPQJIGPFBAGFIU-GIZBMJNZSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human TPase in presence of 100 uM thymidine
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 608.65, ALogP 2.95, HBA 11, HBD 2, PSA 137.93, QED 0.14
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)[C@H]1CCN(C(=O)N2CC[C@@H](NCCC(C)(C)c3ccc(Cl)cc3)C2)C1
InChIKey: ZIYMZLIFVYQZGG-JSOSNVBQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of HERG potassium channel expressed in HEK cells by whole cell patch clamp method
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 641.18, ALogP 7.32, HBA 3, HBD 1, PSA 55.89, QED 0.28
Compound (SMILES): CC(=O)N1CCC(N[C@@H]2CCN(C(=O)N3CC[C@H](N(C)C(=O)c4ccc(-c5ccc(C(F)(F)F)cc5)cc4)C3)C2)CC1
InChIKey: LYZFBBAYWGQGHO-IZLXSDGUSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 585.67, ALogP 4.31, HBA 4, HBD 1, PSA 76.2, QED 0.57
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)[C@H]1CCN(C(=O)N2CC[C@@H](NCCCC3CCCCC3)C2)C1
InChIKey: BNZZLFMHVLLCNS-IHLOFXLRSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 584.73, ALogP 6.66, HBA 3, HBD 1, PSA 55.89, QED 0.35
Compound (SMILES): O=C(CCCCCCCCCCS)Nc1ccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: JPMUIXQMIUSQNQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at dopamine transporter
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 629.96, ALogP 8.42, HBA 5, HBD 2, PSA 44.81, QED 0.09
Compound (SMILES): O=C(CCCCCCCCCCS)Nc1ccc(CCCN2CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: KAEBWRHYUAKLED-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at dopamine transporter
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 665.94, ALogP 8.7, HBA 5, HBD 2, PSA 44.81, QED 0.09
Compound (SMILES): O=C(CCCCC1SCC2NC(=O)NC21)Nc1ccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: PSOLLAWKFQBNIY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at dopamine transporter
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 655.91, ALogP 5.71, HBA 6, HBD 3, PSA 85.94, QED 0.14
Compound (SMILES): O=C(CCCCC1SCC2NC(=O)NC21)Nc1ccc(CCCN2CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: DUTXSEWRTZPJLR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at dopamine transporter
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 691.89, ALogP 5.99, HBA 6, HBD 3, PSA 85.94, QED 0.13
Compound (SMILES): Nc1c(C(=O)NCC2CC2)ncn1[C@@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](O)[C@H]1O
InChIKey: GAXZXLAWQXEJFF-QWOIFIOOSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human TPase in presence of 100 uM thymidine
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 554.65, ALogP 3.23, HBA 8, HBD 4, PSA 131.86, QED 0.22