lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(OCc2cccc(C(F)(F)F)c2)c1)C(F)(F)F
InChIKey: GNHKFRFIDRMVMU-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in human serum
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 585.44, ALogP 7.45, HBA 4, HBD 1, PSA 41.93, QED 0.24
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(OCc2cccc(OC(F)(F)F)c2)c1)C(F)(F)F
InChIKey: ZMHUYPVJYHUOHI-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in human serum
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 601.44, ALogP 7.33, HBA 5, HBD 1, PSA 51.16, QED 0.22
Compound (SMILES): O=C1CN(c2ncccn2)C(=O)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: KQOJOTUMFCKKLZ-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against bovine pancreas alpha-chymotrypsin in vitro
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 352.76, ALogP 1.29, HBA 6, HBD 0, PSA 100.54, QED 0.77
Compound (SMILES): NCCCC1CCN(C(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)CC1
InChIKey: GEUKFRPGSOAJHW-NQIIRXRSSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity against human Muscarinic acetylcholine receptor M1 in transfected CHO cells
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 380.48, ALogP 3.29, HBA 3, HBD 2, PSA 66.56, QED 0.8
Compound (SMILES): NCC1CCN(C(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)CC1
InChIKey: ZUHDKSXKMLQBAW-APWZRJJASA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity against human Muscarinic acetylcholine receptor M1 in transfected CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 352.43, ALogP 2.51, HBA 3, HBD 2, PSA 66.56, QED 0.87
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)CSSC1(C)C)C(N)=O
InChIKey: VSEYLDNPHYTJMJ-FXDYLLDDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity in competition with [3H]- DPDPE in Opioid receptor delta 1 binding to rat brain membrane
Measurement: IC50 = 1153 nM (pChEMBL 5.940000057220459)
Descriptors: MW 1076.31
Compound (SMILES): NC(=O)C(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cnc2ccccc2n1)C1CCOCC1
InChIKey: GYBYVAWSKLUTMU-SMBZHLNDSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of CCL3 induced chemotaxis in human T lymphocytes
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 462.55, ALogP 2.25, HBA 6, HBD 3, PSA 127.43, QED 0.45
Compound (SMILES): CC(CC1=NCCN1)c1ccccc1
InChIKey: DTPSERSDLDHWEK-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Displacement of [125I]p-iodoclonidine from imidazoline receptor I-1 in rat pheochromocytoma cells
Measurement: Ki = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 188.27, ALogP 2.18, HBA 2, HBD 1, PSA 24.39, QED 0.77
Compound (SMILES): CCCN(CCC)C1COc2ccc(O)cc2C1
InChIKey: COYBCQFIVNQGKW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for [3H]N-propylnorapomorphine (NPA) Dopamine receptor D2
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 249.35, ALogP 2.82, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CCN1CCCC2c3cccc(O)c3CCC21
InChIKey: GVOROUDOZOBZIC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 using [3H]spiperone as radioligand
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 231.34, ALogP 2.91, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): O=C1CN(c2ccccc2)C(=O)N1C(=O)c1ccccc1
InChIKey: IYKZCKFWPRGBPY-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against bovine pancreas alpha-chymotrypsin in vitro
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 280.28, ALogP 2.3, HBA 3, HBD 0, PSA 57.69, QED 0.63
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC(C)(C)[C@@H](C(=O)N[C@@H](CC(=O)O)C(N)=O)NC1=O
InChIKey: MBLUFZJTUFVMAR-RSYJOQQOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity in competition with [3H]- DPDPE in Opioid receptor delta 1 binding to rat brain membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1090.3
Compound (SMILES): c1ccc(C2CC2C2=NCCN2)cc1
InChIKey: FVWFMHXOBWAETG-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Displacement of [125I]p-iodoclonidine from imidazoline receptor I-1 of PC12 cell membranes
Measurement: Ki = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 186.26, ALogP 1.79, HBA 2, HBD 1, PSA 24.39, QED 0.75
Compound (SMILES): CC(Cc1ccccc1)C1=NCCN1
InChIKey: HMVNAMVZVZPOCS-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [125I]PIC from Imidazoline-1 receptor in rat PC12 cell membrane by gamma counting method
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 188.27, ALogP 1.87, HBA 2, HBD 1, PSA 24.39, QED 0.77
Compound (SMILES): N[C@@H](CCCP(=O)(O)O)C(=O)O
InChIKey: VOROEQBFPPIACJ-BYPYZUCNSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00959
Assay: Inhibition of [3H]Glu binding to rat N-methyl-D-aspartic acid receptor 2A
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 197.13, ALogP -0.64, HBA 3, HBD 4, PSA 120.85, QED 0.43
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)CSSC1(C)C)C(N)=O
InChIKey: BNVJPQJAHJKTKX-URNKBNJMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity in competition with [3H]- DPDPE in Opioid receptor delta 1 binding to rat brain membrane
Measurement: IC50 = 7822 nM (pChEMBL 5.110000133514404)
Descriptors: MW 948.14, ALogP -0.44, HBA 13, HBD 12, PSA 320.19, QED 0.08
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)CSSC1(C)C)C(N)=O
InChIKey: SXUHCJSDGDDHGY-RSDYCKIXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity in competition with [3H]- DPDPE in Opioid receptor delta 1 binding to rat brain membrane
Measurement: IC50 = 5598 nM (pChEMBL 5.25)
Descriptors: MW 1004.25
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OCCN3CCOCC3)c(OC)c(OCCN3CCOCC3)c2)cc1
InChIKey: OYYTVRHUXDYSDJ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET1 binding to recombinant human Endothelin B receptor.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 704.77, ALogP 3.25, HBA 13, HBD 1, PSA 126.85, QED 0.25
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OCCCN3CCOCC3)c2)cc1
InChIKey: INTTYORIUAYXMN-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET1 binding to recombinant human Endothelin B receptor.
Measurement: IC50 > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 619.67, ALogP 3.94, HBA 11, HBD 1, PSA 114.38, QED 0.23
Compound (SMILES): O=C1CN(c2ccccc2)C(=O)N1C(=O)c1ccc(Cl)cc1
InChIKey: GZPWMRWHYAODMI-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against bovine pancreas alpha-chymotrypsin in vitro
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 314.73, ALogP 2.95, HBA 3, HBD 0, PSA 57.69, QED 0.63
Compound (SMILES): O[C@H](CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIKey: XNYMOOHZPFZFJE-OAQYLSRUSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Tested for inhibiting CETP-mediated transfer of [3H]-CE from HDL to LDL in vitro under buffered assay conditions in human serum.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 503.41, ALogP 6.65, HBA 4, HBD 1, PSA 41.93, QED 0.31
Compound (SMILES): CC(C)(O)CC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cnc2ccccc2n1)C(N)=O
InChIKey: CGQLBSSYXLRPDT-JZWVFAODSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of CCL3 induced chemotaxis in human T lymphocytes
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 464.57, ALogP 2.37, HBA 6, HBD 4, PSA 138.43, QED 0.34
Compound (SMILES): CCCN1CCCC(c2ccc(O)cc2)C1
InChIKey: ZZGZPMSRLVMPQR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 using [3H]spiperone as radioligand
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 219.33, ALogP 2.98, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): NC(=O)C(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cnc2ccccc2n1)C1CCC(F)(F)CC1
InChIKey: QTCYVAWHPQECQX-SMBZHLNDSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of CCL3 induced chemotaxis in human T lymphocytes
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 496.56, ALogP 3.65, HBA 5, HBD 3, PSA 118.2, QED 0.42
Compound (SMILES): O=C1NC(=S)S/C1=C1/C(=O)Nc2ccccc21
InChIKey: XPEAIZNYDZKSOI-BQYQJAHWSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q6W9J1
Assay: Inhibitory activity against class A Beta-lactamase TEM isolated from Enterobacter coli
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 262.31, ALogP 1.5, HBA 4, HBD 2, PSA 58.2, QED 0.55
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H]2Cc3ccccc3CN2)CSSC(C)(C)[C@@H](C(=O)N[C@@H](CO)C(N)=O)NC1=O
InChIKey: DNMGCVVRVMDESC-ZSKCUPFPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity in competition with [3H]- DPDPE in Opioid receptor delta 1 binding to rat brain membrane
Measurement: IC50 = 3828 nM (pChEMBL 5.420000076293945)
Descriptors: MW 1074.3
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC(C)(C)[C@@H](C(=O)N[C@@H](CO)C(N)=O)NC1=O
InChIKey: CZHYANIVCWJVSJ-STQBQBQTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity in competition with [3H]- DPDPE in Opioid receptor delta 1 binding to rat brain membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1062.29
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H]2Cc3ccccc3CN2)CSSC1(C)C)C(N)=O
InChIKey: AEKGFWYAAMLPJX-NHDTUFRESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity in competition with [3H]- DPDPE in Opioid receptor delta 1 binding to rat brain membrane
Measurement: IC50 = 2122 nM (pChEMBL 5.670000076293945)
Descriptors: MW 1086.35
Compound (SMILES): Oc1ccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)cc1
InChIKey: YDDYUGZBVAFWEG-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 519.41, ALogP 6.35, HBA 5, HBD 2, PSA 62.16, QED 0.31
Compound (SMILES): O=C(N1CCCNCC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1
InChIKey: SIYFJBSSISWOBJ-QAPCUYQASA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity against human Muscarinic acetylcholine receptor M1 in transfected CHO cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 338.4, ALogP 2.13, HBA 3, HBD 2, PSA 52.57, QED 0.89
Compound (SMILES): NC1CCN(C(=O)[C@](O)(c2ccccc2)C2CCCC2)CC1
InChIKey: INNRKNITHWITSQ-SFHVURJKSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity against human Muscarinic acetylcholine receptor M1 in transfected CHO cells
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 302.42, ALogP 2.01, HBA 3, HBD 2, PSA 66.56, QED 0.9
Compound (SMILES): CC(C)(N)CC1CCN(C(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)CC1
InChIKey: KWJMMMDBONQOQA-GCJKJVERSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity against human Muscarinic acetylcholine receptor M1 in transfected CHO cells
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 394.51, ALogP 3.68, HBA 3, HBD 2, PSA 66.56, QED 0.8
Compound (SMILES): CCC(CC)NC(=O)C[C@@H](C(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1cnc2ccccc2n1)C(C)(C)C
InChIKey: KEYGVCKWMFAJLI-CGQUYWBPSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory concentration against recombinant HIV-2 protease expressed in Escherichia coli was tested by HPLC based assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 675.83, ALogP 2.17, HBA 8, HBD 6, PSA 205.5, QED 0.12
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC(C)(C)[C@@H](C(=O)N[C@@H](CC(N)=O)C(N)=O)NC1=O
InChIKey: RTBMXCZGXDQCQH-RSYJOQQOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity in competition with [3H]- DPDPE in Opioid receptor delta 1 binding to rat brain membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1089.31
Compound (SMILES): N#CC(C#N)=Cc1c[nH]c2ccccc12
InChIKey: KCGMQWDGOQQAGN-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Competitive binding affinity to amyloid beta (1 to 42) (unknown origin) assessed as inhibition constant incubated for 0.5 hrs by ThT-based fluorescence microplate reader analysis
Measurement: Ki = 42.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 193.21, ALogP 2.6, HBA 2, HBD 1, PSA 63.37, QED 0.71
Compound (SMILES): N[C@H](CCCCCP(=O)(O)O)C(=O)O
InChIKey: MYDMWESTDPJANS-ZCFIWIBFSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2B expressed in Xenopus oocytes
Measurement: Ki = 4140 nM (pChEMBL 5.380000114440918)
Descriptors: MW 225.18, ALogP 0.14, HBA 3, HBD 4, PSA 120.85, QED 0.36
Compound (SMILES): CCCN1CCCC(c2cccc(F)c2)C1
InChIKey: ZEDMIQRQBPLMQU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 using [3H]spiperone as radioligand
Measurement: IC50 = 8055 nM (pChEMBL 5.090000152587891)
Descriptors: MW 221.32, ALogP 3.42, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CC1NC(CO)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: ZEWFPWKROPWRKE-BMAFSFTCSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Tested for inhibitory activity against alpha-L-fucosidase from bovine epididymus (sigma)
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 177.2, ALogP -2.58, HBA 5, HBD 5, PSA 92.95, QED 0.3
Compound (SMILES): NC(=O)C(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cnc2ccccc2n1)C1(O)CCC(F)(F)CC1
InChIKey: DVCSIGFDXNVOOF-BUQVANKGSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of CCL3 induced chemotaxis in human T lymphocytes
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 512.56, ALogP 2.76, HBA 6, HBD 4, PSA 138.43, QED 0.35
Compound (SMILES): Cc1cccc(COc2nn3c(-c4nc(C)no4)nnc3c3c2C2CCC3CC2)n1
InChIKey: OIKCREAGTIJWOO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha-5-beta-3-gamma-2 receptor subunits expressed in Xenopus oocytes
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 403.45, ALogP 3.52, HBA 9, HBD 0, PSA 104.12, QED 0.51
Compound (SMILES): CCCC[n+]1cccc2c1CCC1CCC(OC)CC21
InChIKey: QFXNJENXZPEQLR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for dopamine receptor D2 was evaluated by the ability to displace [3H]spiperone
Measurement: IC50 = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 274.43, ALogP 3.62, HBA 1, HBD 0, PSA 13.11, QED 0.76
Compound (SMILES): Oc1ccc([C@@H]2Sc3ccccc3O[C@@H]2c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: CTRXRRTXKQGMKA-SXOMAYOGSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity towards human recombinant Estrogen receptor beta was determined
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 447.6, ALogP 6.22, HBA 5, HBD 1, PSA 41.93, QED 0.49
Compound (SMILES): C(=N/Nc1ccccn1)\c1cccnc1
InChIKey: ZMTRKIYGCKYPTF-NTEUORMPSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 198.23, ALogP 1.92, HBA 4, HBD 1, PSA 50.17, QED 0.61
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OCCN3CCOCC3)c2)cc1
InChIKey: KBZGUXPZOIBUME-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET1 binding to recombinant human Endothelin B receptor.
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 605.64, ALogP 3.55, HBA 11, HBD 1, PSA 114.38, QED 0.32
Compound (SMILES): CCCN1CCCC(c2cccc(C(F)(F)F)c2)C1
InChIKey: GBOLYPGBMMGDGB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 using [3H]spiperone as radioligand
Measurement: IC50 = 786 nM (pChEMBL 6.110000133514404)
Descriptors: MW 271.33, ALogP 4.29, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CC(C)n1cc(-c2ccc(Oc3ccccc3C(=O)O)cc2)c2c(N)ncnc21
InChIKey: HJWSKMQXMBSGEX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against vascular endothelial growth factor receptor 2 (VEGFR2) at a concentration of 5 uM ATP.
Measurement: IC50 = 5060 nM (pChEMBL 5.300000190734863)
Descriptors: MW 388.43, ALogP 4.75, HBA 6, HBD 2, PSA 103.26, QED 0.51
Compound (SMILES): CC(C)n1cc(-c2ccc(Oc3ccc(CO)cc3)cc2)c2c(N)ncnc21
InChIKey: FYIHXEFHXYJYLA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against vascular endothelial growth factor receptor 2 (VEGFR2) at a concentration of 5 uM ATP.
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 374.44, ALogP 4.55, HBA 6, HBD 2, PSA 86.19, QED 0.54
Compound (SMILES): CCC1(CCN)CCN(C(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)CC1
InChIKey: URMUNPDVNSULQI-GCJKJVERSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity against human Muscarinic acetylcholine receptor M1 in transfected CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 394.51, ALogP 3.68, HBA 3, HBD 2, PSA 66.56, QED 0.77
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC1(C)C)C(N)=O
InChIKey: CMIDVTFMCYHZQO-SVIMHBBWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity in competition with [3H]- DPDPE in Opioid receptor delta 1 binding to rat brain membrane
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 774.92, ALogP -2.16, HBA 12, HBD 10, PSA 298.16, QED 0.1
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)N([C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N2CCC3(CCc4ccccc43)CC2)C1=O
InChIKey: BPPWHXFCRJIMAB-LOYHVIPDSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Tested for its ability to compete with [125I]C5a for binding to C5a anaphylatoxin chemotactic receptor of human neutrophil membrane preparations
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 592.74, ALogP 3.95, HBA 4, HBD 4, PSA 131.62, QED 0.13
Compound (SMILES): OC1CCC2CCc3c(ccc[n+]3CCc3ccccc3)C2C1
InChIKey: RZRNRIGVNCQGNB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for dopamine receptor D2 was evaluated by the ability to displace [3H]spiperone
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 308.44, ALogP 3.41, HBA 1, HBD 1, PSA 24.11, QED 0.86
Compound (SMILES): Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: TWZNCTCQAGRUGQ-RRPNLBNLSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity towards human estrogen receptor beta (ERbeta)
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 463.6, ALogP 5.93, HBA 6, HBD 2, PSA 62.16, QED 0.47
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)C[S+]([O-])C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(C)(C)C)NC(=O)CNC(=O)[C@@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)C2(CCCCC2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: FATUOQLOUJCJQH-CBHDNGEDSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity against Growth factor receptor bound protein 2 using ELISA assay
Measurement: IC50 = 747 nM (pChEMBL 6.130000114440918)
Descriptors: MW 1311.48
Compound (SMILES): CC(C)(F)CCC(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cnc2ccccc2n1)C(=O)NCc1ccccc1
InChIKey: IUFOJNJHSYECQC-VCOQBHNVSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of CCL3 induced chemotaxis in human T lymphocytes
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 556.68, ALogP 5.18, HBA 5, HBD 3, PSA 104.21, QED 0.21
Compound (SMILES): Oc1cccc([C@@H]2CCCN(CCc3ccccc3)C2)c1
InChIKey: HGPMWSZMWSQMKY-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for dopamine receptor D2 was evaluated by the ability to displace [3H]spiperone
Measurement: IC50 = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 281.4, ALogP 3.81, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): Cc1cc(-c2nnc3c4ccccc4c(OCc4cnnn4C)nn23)no1
InChIKey: VAJLZGPUVKNCRO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha-2-beta-3-gamma-2 receptor subunits expressed in Xenopus oocytes
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 362.35, ALogP 1.95, HBA 10, HBD 0, PSA 109.05, QED 0.48
Compound (SMILES): COc1cc(/C=N/Nc2ccccc2)ccc1O
InChIKey: BYJHTDOYXMLKFQ-XNTDXEJSSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 887 nM (pChEMBL 6.050000190734863)
Descriptors: MW 242.28, ALogP 2.85, HBA 4, HBD 2, PSA 53.85, QED 0.64
Compound (SMILES): CC1(C)OC(=O)Nc2ccc(-c3ccc(C=O)[nH]3)cc21
InChIKey: SGIJFVLJAIDYJM-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity measures the ability to induce alkaline phosphatase in T47D human breast cancer cell line
Measurement: EC50 ~ 1000 nM (pChEMBL 6)
Descriptors: MW 270.29, ALogP 3.29, HBA 3, HBD 2, PSA 71.19, QED 0.82
Compound (SMILES): CC1(C)OC(=O)Nc2ccc(-c3ccc(C(=O)C(F)(F)F)[nH]3)cc21
InChIKey: DNKIJWSPAAVFKM-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity measures the ability to induce alkaline phosphatase in T47D human breast cancer cell line
Measurement: EC50 ~ 1000 nM (pChEMBL 6)
Descriptors: MW 338.29, ALogP 4.22, HBA 3, HBD 2, PSA 71.19, QED 0.81
Compound (SMILES): COc1ccc(N2CCN(CCC3OCCc4ccccc43)CC2)cc1
InChIKey: IAUNACXRZSWWJT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity of [3H]U-86170 towards Dopamine receptor D2 in cloned mammalian receptor expressed in cultured cells or from rat whole brain
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 352.48, ALogP 3.52, HBA 4, HBD 0, PSA 24.94, QED 0.82
Compound (SMILES): CNC(=O)c1ccc2c(c1)CCO[C@H]2CCN1CCN(c2ccc(OC)cc2)CC1
InChIKey: UDLSEQDYARNKTL-QHCPKHFHSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Gorilla gorilla
UniProt: Q9N2B7
Assay: The compound was tested for CNS binding affinity towards 5-hydroxytryptamine 1B receptor from cloned gorilla membranes expressed in cultured HEK 293 cells
Measurement: Ki = 5775 nM (pChEMBL 5.239999771118164)
Descriptors: MW 409.53, ALogP 2.88, HBA 5, HBD 1, PSA 54.04, QED 0.8
Compound (SMILES): COc1ccc(N2CCN(CC[C@@H]3OCCc4cc(C(N)=O)ccc43)CC2)cc1
InChIKey: OCFFXDBBLHVFSW-QFIPXVFZSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Gorilla gorilla
UniProt: Q9N2B7
Assay: The compound was tested for CNS binding affinity towards 5-hydroxytryptamine 1B receptor from cloned gorilla membranes expressed in cultured HEK 293 cells
Measurement: Ki = 3023 nM (pChEMBL 5.519999980926514)
Descriptors: MW 395.5, ALogP 2.62, HBA 5, HBD 1, PSA 68.03, QED 0.81
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2ccc3c(c2)C(=O)N(c2cccc(Cl)c2)C3=O)CC1
InChIKey: MCCWDRVXIBWEIB-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity towards cloned human alpha-1B adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 577.08, ALogP 3.84, HBA 7, HBD 2, PSA 102.42, QED 0.37
Compound (SMILES): COc1ccc(N2C(=O)c3ccc(C(=O)NCC(O)CN4CCN(c5ccccc5OC(C)C)CC4)cc3C2=O)cc1
InChIKey: URHATDOBWHTBOV-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity towards cloned human alpha-1B adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 572.66, ALogP 3.2, HBA 8, HBD 2, PSA 111.65, QED 0.36
Compound (SMILES): N#C/C(=C\c1c[nH]c2ccccc12)C(=O)c1ccc(O)c(O)c1
InChIKey: TTZDOBVWBQXGDC-KPKJPENVSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 304.31, ALogP 3.37, HBA 4, HBD 3, PSA 97.11, QED 0.3
Compound (SMILES): CC(/C=C/C1CC1(C)c1cc2c(cc1C)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: HMDVFKHLXNHBGR-LFZNACJFSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Compound was tested for functional activity in CV-1 cells transfected with an expression vector for retinoic acid receptor alpha using transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 366.55, ALogP 6.21, HBA 1, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CNC(=O)c2ccc3c(c2)C(=O)N(c2cccc(F)c2)C3=O)CC1
InChIKey: WCKATHKWRMKNPK-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity towards cloned human alpha-1B adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 532.57, ALogP 2.55, HBA 7, HBD 2, PSA 102.42, QED 0.43
Compound (SMILES): COc1noc2c1CNCCC2
InChIKey: MMAAVQKZYQKTJY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: In Vitro activity at the cloned Human Muscarinic acetylcholine receptor M2 determined by receptor selection and amplification technology (R-SAT).
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 168.2, ALogP 0.72, HBA 4, HBD 1, PSA 47.29, QED 0.67
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cc(C)cc2C(=O)NO)cc1
InChIKey: CBLOGBROLDHLEE-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro ability to inhibit matrix metalloprotease-9.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 441.51, ALogP 3.22, HBA 6, HBD 2, PSA 108.83, QED 0.43
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)cc2)C3=O)CC1
InChIKey: CBIKMYNJCCYRFA-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity towards cloned human alpha-1B adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki = 606 nM (pChEMBL 6.21999979019165)
Descriptors: MW 577.08, ALogP 3.84, HBA 7, HBD 2, PSA 102.42, QED 0.37
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2CCC(NC[C@H](O)COc3cccc4[nH]c5ccccc5c34)CC2)cc1
InChIKey: OREPUSYBWQMUPX-QHCPKHFHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonistic activity against cloned human beta1-AR (beta-1-adrenergic receptor) in CHO cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 551.71, ALogP 4.68, HBA 6, HBD 3, PSA 103.89, QED 0.22
Compound (SMILES): Cc1cccc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)n1
InChIKey: OFFQUPKDTOZERU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha-3-beta-3-gamma-2 receptor subunits expressed in Xenopus oocytes
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 397.48, ALogP 4.83, HBA 6, HBD 0, PSA 65.2, QED 0.49
Compound (SMILES): c1coc(-c2nc3ccccc3nc2-c2ccco2)c1
InChIKey: GMUROSQCXMKHEN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 262.27, ALogP 4.15, HBA 4, HBD 0, PSA 52.06, QED 0.54
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccccc1
InChIKey: OONWCXLYKDWKOU-VURMDHGXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase preincubated for 15 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 221.31, ALogP 2.18, HBA 3, HBD 1, PSA 29.1, QED 0.58
Compound (SMILES): C[C@@H]1C[C@@](O)(CC(=O)O)c2cc(Cl)c(Br)cc2O1
InChIKey: YOCRJFKVPQGJHQ-SREIQFSDSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Compound was tested in vitro for its inhibitory activity against human placental aldose reductase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 335.58, ALogP 2.94, HBA 3, HBD 2, PSA 66.76, QED 0.87
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)CC2)cc1
InChIKey: HUEJHSLVYFVRMN-SANMLTNESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonistic activity against cloned human beta1-AR (beta-1-adrenergic receptor) in CHO cells
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 611.79, ALogP 2.94, HBA 8, HBD 6, PSA 177.17, QED 0.14
Compound (SMILES): COc1ccc2sc(C(=O)Nc3nnn[nH]3)c(OC(C)C)c2c1
InChIKey: TVVXHFWWAYXBNC-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Compound was evaluated for the inhibition of serum-opsonized zymosan stimulated LTC4/D4 release from human neutrophil
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 333.37, ALogP 2.46, HBA 7, HBD 2, PSA 102.02, QED 0.74
Compound (SMILES): COc1ccc(Oc2ccc(-c3cn(C(C)(C)C)c4ncnc(N)c34)cc2)cc1
InChIKey: NJSMJBCABAFTHE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase (catalytic domain)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 388.47, ALogP 5.24, HBA 6, HBD 1, PSA 75.19, QED 0.52
Compound (SMILES): CCCN(Cc1ccccc1)[C@@H]1CCc2c(cccc2OC)C1
InChIKey: JZLLENPQJVOGOX-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human dopamine D2A receptors expressed in LtK cells
Measurement: Ki = 65.6 nM (pChEMBL 7.179999828338623)
Descriptors: MW 309.45, ALogP 4.46, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): COc1cc2ncc(-c3ccccc3)nc2cc1OC
InChIKey: QNOXYUNHIGOWNY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 266.3, ALogP 3.31, HBA 4, HBD 0, PSA 44.24, QED 0.73
Compound (SMILES): Clc1cccc(Cl)c1/C(=C/n1cncn1)OC1CCCCCC1
InChIKey: STCVFKBRXOEQRF-YBEGLDIGSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Antagonist potency against cloned Metabotropic glutamate receptor 2
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 352.27, ALogP 5.28, HBA 4, HBD 0, PSA 39.94, QED 0.56
Compound (SMILES): CCCN[C@@H]1CCc2c(cccc2OC)C1
InChIKey: ICJPCRXVYMMSJY-GFCCVEGCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human dopamine D2A receptors expressed in LtK cells
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 219.33, ALogP 2.55, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): CCCCc1nnc(O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ZPPLJKNHXCIPHL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]angiotensin-II binding to the angiotensin II receptor type 1 in rat uterine membranes
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 375.44, ALogP 3.22, HBA 7, HBD 2, PSA 105.4, QED 0.51
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)N([C@H](CC2CCCCC2)C(=O)N2CCC3(CCc4ccccc43)CC2)C1=O
InChIKey: MTXZTZAKNBDVIP-DNQXCXABSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Tested for its ability to compete with [125I]C5a for binding to C5a anaphylatoxin chemotactic receptor of human neutrophil membrane preparations
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 522.69, ALogP 3.02, HBA 4, HBD 4, PSA 131.62, QED 0.18
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)N([C@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC3(CCc4ccccc43)CC2)C1=O
InChIKey: XFUCVUCDMVVMFB-CLJLJLNGSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Tested for its ability to compete with [125I]C5a for binding to C5a anaphylatoxin chemotactic receptor of human neutrophil membrane preparations
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 555.68, ALogP 2.77, HBA 4, HBD 5, PSA 147.41, QED 0.13
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C[C@@H](O)CNC(=O)c2ccc3c(c2)C(=O)N(c2ccc(N(C)C)cc2)C3=O)CC1
InChIKey: LQTJOPPTSIYEES-SANMLTNESA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity towards cloned human alpha-1B adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 585.71, ALogP 3.25, HBA 8, HBD 2, PSA 105.66, QED 0.35
Compound (SMILES): COc1ccc(N2C(=O)c3ccc(C(=O)NC[C@H](O)CN4CCN(c5ccccc5OC(C)C)CC4)cc3C2=O)cc1
InChIKey: URHATDOBWHTBOV-DEOSSOPVSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity towards cloned human alpha-1B adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki > 1750 nM (pChEMBL 5.756999969482422)
Descriptors: MW 572.66, ALogP 3.2, HBA 8, HBD 2, PSA 111.65, QED 0.36
Compound (SMILES): COc1ccc(N2C(=O)c3ccc(C(=O)NCCCN4CCN(c5ccccc5OC(C)C)CC4)cc3C2=O)cc1
InChIKey: MVYCXEXQTMBCNB-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity towards cloned human alpha-1B adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 556.66, ALogP 4.23, HBA 7, HBD 1, PSA 91.42, QED 0.3
Compound (SMILES): Nc1ccc(/C=C/c2ccccc2)cc1
InChIKey: VFPLSXYJYAKZCT-VOTSOKGWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cells by fluorescence assay
Measurement: IC50 = 6340 nM (pChEMBL 5.199999809265137)
Descriptors: MW 195.26, ALogP 3.44, HBA 1, HBD 1, PSA 26.02, QED 0.58
Compound (SMILES): C[C@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CCC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: CNDGMOLQAWUMCP-CDQXLJITSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of binding to human Melanocortin-4 receptor (hMC4R)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 777.89, ALogP -2.26, HBA 9, HBD 11, PSA 326.56, QED 0.06
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C[C@@H](O)CNC(=O)c2ccc3c(c2)C(=O)N(c2ccc(O)cc2)C3=O)CC1
InChIKey: CCJMGYBFMJJAIY-DEOSSOPVSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity towards cloned human alpha-1B adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 558.64, ALogP 2.89, HBA 8, HBD 3, PSA 122.65, QED 0.34
Compound (SMILES): NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc2n1C1CCCC1
InChIKey: KRYULLMPWHIEHI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against vascular endothelial growth factor receptor 2 (VEGFR2) at a concentration of 5 uM ATP.
Measurement: IC50 = 9110 nM (pChEMBL 5.039999961853027)
Descriptors: MW 413.48, ALogP 4.69, HBA 6, HBD 2, PSA 109.05, QED 0.49
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)c(C(=O)O)n2C1CCCC1
InChIKey: FPIOJWKCVYGQDH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against vascular endothelial growth factor receptor 2 (VEGFR2) at a concentration of 5 uM ATP.
Measurement: IC50 = 9820 nM (pChEMBL 5.010000228881836)
Descriptors: MW 414.47, ALogP 5.29, HBA 6, HBD 2, PSA 103.26, QED 0.46
Compound (SMILES): NCc1c(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc2n1C1CCCC1
InChIKey: PMZVFSAGPDDIJA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase (catalytic domain)
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 399.5, ALogP 5.05, HBA 6, HBD 2, PSA 91.98, QED 0.49
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@@H](O)CC(C(=O)NO)C1CCC(F)(F)CC1)c1cnc2ccccc2n1
InChIKey: VKGXMQBUCSAHGP-SMBZHLNDSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of CCL3 induced chemotaxis in human T lymphocytes
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 512.56, ALogP 3.67, HBA 6, HBD 4, PSA 124.44, QED 0.26
Compound (SMILES): COC(C)(c1cccc(OCc2ccc3ccccc3c2)c1)c1nccs1
InChIKey: OXJFHHZLINJDQD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human whole blood.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 375.49, ALogP 5.79, HBA 4, HBD 0, PSA 31.35, QED 0.43
Compound (SMILES): O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CCCCCN1CCN(c2ccccc2)CC1
InChIKey: PPNQEJLSMHORHY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for Sigma opioid receptor type 2 in guinea pig brain homogenate with 4 nM [3H]-(+)-DTG
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 482.63, ALogP 4.47, HBA 4, HBD 1, PSA 55.89, QED 0.36
Compound (SMILES): O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CCCCN1CCC(c2ccccc2)CC1
InChIKey: CPIGEJCBSAFCDU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for Sigma opioid receptor type 2 in guinea pig brain homogenate with 4 nM [3H]-(+)-DTG
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 467.61, ALogP 5.14, HBA 3, HBD 1, PSA 52.65, QED 0.37
Compound (SMILES): Oc1cccc(-c2nc(-c3ccccc3)[nH]c2-c2ccncc2)c1
InChIKey: KPDQHNUZQHJLSJ-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of human recombinant BRDT
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 313.36, ALogP 4.51, HBA 3, HBD 2, PSA 61.8, QED 0.58
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)c(Cl)n2C1CCCC1
InChIKey: KNDIBTBKZBMNBL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase (catalytic domain)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 404.9, ALogP 6.24, HBA 5, HBD 1, PSA 65.96, QED 0.44
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(CO[N+](=O)[O-])nn2C2CCCCC2)cc1
InChIKey: NTKUSYKGZFVEAL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibition concentration of prostaglandin G/H synthase 2 in human blood
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 379.44, ALogP 3.17, HBA 7, HBD 0, PSA 104.33, QED 0.56
Compound (SMILES): O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CCN1CCN(c2ccccc2)CC1
InChIKey: PADBZSDVJGXWKS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for Sigma opioid receptor type 2 in guinea pig brain homogenate with 4 nM [3H]-(+)-DTG
Measurement: Ki = 842 nM (pChEMBL 6.079999923706055)
Descriptors: MW 440.55, ALogP 3.3, HBA 4, HBD 1, PSA 55.89, QED 0.6
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CCCNC(=O)c2ccc3c(c2)C(=O)N(c2cccc(F)c2)C3=O)CC1
InChIKey: WALJAWMIJWFJHE-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity towards cloned human alpha-1B adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 544.63, ALogP 4.36, HBA 6, HBD 1, PSA 82.19, QED 0.32
Compound (SMILES): CCC(CC)NC(=O)N[C@H](C(=O)N1CCCC(C(=O)N2CCCC2)C1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C
InChIKey: YPVINWLPXGTOAD-QEFWZQEDSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P08543
Assay: Inhibitory activity against Herpes simplex virus (HSV) ribonucleotide reductase (RR)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 680.84, ALogP 1.69, HBA 7, HBD 6, PSA 214.55, QED 0.15
Compound (SMILES): C[C@@H](Nc1nccc(-c2c(-c3cccc(C(F)(F)F)c3)nc(C3CCNCC3)n2C)n1)c1ccccc1
InChIKey: QICPQLFMWYQJGX-GOSISDBHSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human c-RAF at 10 uM
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 506.58, ALogP 6.2, HBA 6, HBD 2, PSA 67.66, QED 0.33
Compound (SMILES): CCCCCCCCc1noc(/C(=N/O)SCCN(CC)CC)n1
InChIKey: KPWSFHABVRXVSI-ZPHPHTNESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was tested for the concentration required for reversible inhibition of human acetylcholinesterase. 
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 356.54, ALogP 4.18, HBA 7, HBD 1, PSA 74.75, QED 0.19
Compound (SMILES): C[C@@H](Nc1nccc(-c2[nH]c(C3CCNCC3)nc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1
InChIKey: PTPMBQNCXYRTGN-QGZVFWFLSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of c-Jun N-terminal kinase 2-alpha 1
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 492.55, ALogP 6.19, HBA 5, HBD 3, PSA 78.52, QED 0.3
Compound (SMILES): NC(=O)C(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cnc2ccccc2n1)C1CCCCC1
InChIKey: NDKYYSFPOCCESP-WAXYSGSMSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of CCL3 induced chemotaxis in human T lymphocytes
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 460.58, ALogP 3.4, HBA 5, HBD 3, PSA 118.2, QED 0.45
Compound (SMILES): CC(C)(O)CCC(C[C@H](O)[C@H](Cc1ccccc1F)NC(=O)c1cnc2ccccc2n1)C(N)=O
InChIKey: QWILIPYTZQNZQV-ZONZVIQZSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of CCL3 induced chemotaxis in human T lymphocytes
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 482.56, ALogP 2.51, HBA 6, HBD 4, PSA 138.43, QED 0.33
Compound (SMILES): CNc1ccc(C(=O)N[C@@H](CCP(=O)(O)O[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc1
InChIKey: UZGMPYWXEGRHGN-STQMWFEESA-N
Target: Folylpolyglutamate synthase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q05932
Assay: Compound was evaluated for its ability to inhibit Folyl-poly-gamma-glutamyl synthetase
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 446.35, ALogP 0.82, HBA 7, HBD 6, PSA 199.56, QED 0.23
Compound (SMILES): COc1ccc(N2C(=O)c3ccc(C(=O)NC[C@@H](O)CN4CCN(c5ccccc5OC(C)C)CC4)cc3C2=O)cc1
InChIKey: URHATDOBWHTBOV-XMMPIXPASA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity towards cloned human alpha-1B adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 572.66, ALogP 3.2, HBA 8, HBD 2, PSA 111.65, QED 0.36