lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCC(O)c1ccc(Oc2ccccc2)cc1
InChIKey: WIWTZPBWDNQRGX-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of bovine cathepsin B
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 651.76, ALogP 5.27, HBA 7, HBD 4, PSA 143.06, QED 0.12
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(OC)OC
InChIKey: PVWAECRYPMJXPR-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of bovine cathepsin B
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 465.55, ALogP 1.53, HBA 7, HBD 3, PSA 132.06, QED 0.28
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCC(O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIKey: OCIZFJKKIPDOAQ-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of bovine cathepsin B
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 771.91, ALogP 6.63, HBA 8, HBD 4, PSA 152.29, QED 0.06
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCC(O)c1cccc(Oc2ccc(Cl)c(Cl)c2)c1
InChIKey: PCBGEKNWVUOWNB-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of bovine cathepsin B
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 720.65, ALogP 6.57, HBA 7, HBD 4, PSA 143.06, QED 0.1
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCC(O)c1cccc(Oc2cccc(C(F)(F)F)c2)c1
InChIKey: MDMSJUTXKFAZPC-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of bovine cathepsin B
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 719.76, ALogP 6.29, HBA 7, HBD 4, PSA 143.06, QED 0.1
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(O)c1ccc2ccccc2c1
InChIKey: NRYJQWJSMMVVFJ-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of bovine cathepsin B
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 547.65, ALogP 3.79, HBA 6, HBD 4, PSA 133.83, QED 0.24
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(O)c1cccc2ccccc12
InChIKey: ODDXFSGPQQWPEO-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of bovine cathepsin B
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 547.65, ALogP 3.79, HBA 6, HBD 4, PSA 133.83, QED 0.24
Compound (SMILES): CSc1nc(-c2ccc(C)cc2)nn1C(=O)N(C)C
InChIKey: BTBHHMNHCCVBKZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against acetylcholinesterase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 276.37, ALogP 2.51, HBA 5, HBD 0, PSA 51.02, QED 0.79
Compound (SMILES): NC(=O)c1cccc2[nH]cnc12
InChIKey: JJDMKDXGNVJWCD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibition against human full length PARP protein
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 161.16, ALogP 0.66, HBA 2, HBD 2, PSA 71.77, QED 0.64
Compound (SMILES): CCn1ncc(C2=CCCNC2)n1
InChIKey: VBJAUEDVWCIAPY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: M2 agonist activity estimated by depression of isolated guinea pig left atrium
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 178.24, ALogP 0.67, HBA 4, HBD 1, PSA 42.74, QED 0.72
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(O)c1ccc(N(C)C)cc1
InChIKey: YQCYRPDLRYOZFV-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of bovine cathepsin B
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 540.66, ALogP 2.71, HBA 7, HBD 4, PSA 137.07, QED 0.27
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(O)c1cc(OC)c(OC)c(OC)c1
InChIKey: CLBKCGOYQYVDNB-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of bovine cathepsin B
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 587.67, ALogP 2.67, HBA 9, HBD 4, PSA 161.52, QED 0.22
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCc1c[nH]c2ccccc12
InChIKey: WNSZSZRXSNLYSL-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of bovine cathepsin B
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 520.63, ALogP 3.63, HBA 5, HBD 4, PSA 129.39, QED 0.26
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCC(O)c1cccc(Oc2ccccc2)c1
InChIKey: BYDZMKUUIQPQOJ-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of bovine cathepsin B
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 651.76, ALogP 5.27, HBA 7, HBD 4, PSA 143.06, QED 0.12
Compound (SMILES): CC(C)CC(NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCCCN1CCOCC1
InChIKey: LKEAIRWHRIHIEF-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 626.8, ALogP 3.48, HBA 6, HBD 3, PSA 116.84, QED 0.17
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(O)c1cccc(Oc2cccc(C(F)(F)F)c2)c1
InChIKey: DSEJDNPJKDDYTK-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of bovine cathepsin B
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 657.69, ALogP 5.45, HBA 7, HBD 4, PSA 143.06, QED 0.16
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(O)c1ccc(OCc2ccccc2)cc1
InChIKey: BFOUDLDYLQQVEB-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of bovine cathepsin B
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 603.72, ALogP 4.22, HBA 7, HBD 4, PSA 143.06, QED 0.18
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCCCO
InChIKey: OWMWWYSNZALAER-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 463.58, ALogP 2.07, HBA 6, HBD 4, PSA 133.83, QED 0.23
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCN1CCCC1
InChIKey: XRVFWDDJBBPNJM-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 488.63, ALogP 2.39, HBA 6, HBD 3, PSA 116.84, QED 0.27
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCc1ccc2ccccc2n1
InChIKey: ABCDOWZVJWRRMY-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 580.69, ALogP 4.49, HBA 6, HBD 3, PSA 126.49, QED 0.2
Compound (SMILES): C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: CBMYJHIOYJEBSB-KHOSGYARSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 292.46, ALogP 3.75, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(O)c1cccc(Oc2ccc(Cl)c(Cl)c2)c1
InChIKey: PBXPKBVKBJPJNW-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of bovine cathepsin B
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 658.58, ALogP 5.74, HBA 7, HBD 4, PSA 143.06, QED 0.15
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1OC(F)(F)F)Oc1ccc(F)cc1-3
InChIKey: VEXLGUFYKSQHGY-FMCGGJTJSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human progesterone receptor A isoform using progesterone as radioligand
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 467.46, ALogP 7.89, HBA 3, HBD 1, PSA 30.49, QED 0.39
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccc(F)cc1)Oc1c(F)cccc1-3
InChIKey: DMQJLSXVZBXUEJ-XKZIYDEJSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human progesterone receptor A isoform using progesterone as radioligand
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 401.46, ALogP 7.13, HBA 2, HBD 1, PSA 21.26, QED 0.47
Compound (SMILES): Cc1cccc(C[C@H](Nc2ccc3c(c2)C(=O)OC3)C(=O)N[C@H](C#N)COCc2cccc(-n3cnnn3)c2)c1
InChIKey: DREOLTOZTXSMOU-SQHAQQRYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against cathepsin S (catS)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 537.58, ALogP 2.89, HBA 10, HBD 2, PSA 144.05, QED 0.28
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1)Oc1ccc(F)cc1-3
InChIKey: QCRMHUMUIWUQMT-QRVIBDJDSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human progesterone receptor A isoform using progesterone as radioligand
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 383.47, ALogP 6.99, HBA 2, HBD 1, PSA 21.26, QED 0.49
Compound (SMILES): COC(=O)c1cccnc1N(C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: VUIHMLIDUYCGNJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Reverse transcriptase (Y181C) using poly(rA)600:oligo(dT)10 as template primer.
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 485.57, ALogP 2.46, HBA 7, HBD 2, PSA 124.7, QED 0.51
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)c2ccc(F)cc2F)C(=O)N[C@H](C#N)COCc2cccc(C(=O)O)c2)c1
InChIKey: LNRUTWQSWUTEMQ-RDGATRHJSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Competitive inhibition of human cathepsin B using Z-RR-AMC as substrate assessed as inhibition constant preincubated for 20 mins followed by pre-activated enzyme addition and measured after 15 mins by Cheng-Prusoff equation analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 521.52, ALogP 3.54, HBA 5, HBD 3, PSA 128.52, QED 0.35
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccco1)Oc1ccc(F)cc1-3
InChIKey: DZATYSMEKYVDKI-MTJSOVHGSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human progesterone receptor A isoform using progesterone as radioligand
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 373.43, ALogP 6.58, HBA 3, HBD 1, PSA 34.4, QED 0.52
Compound (SMILES): CS(=O)(=O)Nc1c(O)ccc2c1CCC[C@H]2C1=NCCN1
InChIKey: OQFCXJDXHCDLHX-LLVKDONJSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: Binding affinity towards hamster clonal Alpha-1B adrenergic receptor
Measurement: Ki = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 309.39, ALogP 1.19, HBA 5, HBD 3, PSA 90.79, QED 0.73
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: FPPNZSSZRUTDAP-UWFZAAFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.41, ALogP 0.49, HBA 5, HBD 3, PSA 124.01, QED 0.5
Compound (SMILES): CC[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](Oc2ccc3ccccc3c2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C
InChIKey: QGLNDRVAKGTPJX-JKDYAUQYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 630.75, ALogP 2.67, HBA 8, HBD 3, PSA 159.69, QED 0.24
Compound (SMILES): CC[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](OC(=O)Nc2cc(Cl)ccc2Cl)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C
InChIKey: CRYIUYSJGGVDBB-QPKFISTISA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 692.6, ALogP 2.99, HBA 9, HBD 4, PSA 188.79, QED 0.23
Compound (SMILES): CC[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](OC(=O)Nc2ccccc2C(=O)OC)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C
InChIKey: FGHWYSASFBQODN-OHGFCYOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 681.75, ALogP 1.47, HBA 11, HBD 4, PSA 215.09, QED 0.17
Compound (SMILES): CC[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCCc3ccccc32)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C
InChIKey: JSLHBHTXPPJVJD-NSJWYPEYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 663.78, ALogP 2.02, HBA 9, HBD 3, PSA 180, QED 0.29
Compound (SMILES): CC[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(C)C)C(C)C
InChIKey: KTMGUHOUDWBEQT-PCMUPDFDSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 774.87, ALogP -0.12, HBA 10, HBD 7, PSA 266.71, QED 0.08
Compound (SMILES): CCN(CC)CCCNC(=O)c1cnn(-c2nc(-c3ccc(Cl)cc3)cs2)c1C(F)(F)F
InChIKey: KOWXUWCQUZURQH-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of [125I]fibrinogen binding to human Fibrinogen Receptor.
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 485.96, ALogP 5.13, HBA 6, HBD 1, PSA 63.05, QED 0.43
Compound (SMILES): CCCNCCCNC(=O)c1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1C(F)(F)F
InChIKey: LERGQFAABXNVDV-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of [125I]fibrinogen binding to human Fibrinogen Receptor.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 505.49, ALogP 5.15, HBA 6, HBD 2, PSA 71.84, QED 0.31
Compound (SMILES): CC(C)NCCCNC(=O)c1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1C(F)(F)F
InChIKey: VSIDLKKJBKGECQ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of [125I]fibrinogen binding to human Fibrinogen Receptor.
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 505.49, ALogP 5.15, HBA 6, HBD 2, PSA 71.84, QED 0.33
Compound (SMILES): O=C(NCCCNC1CCCCC1)c1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1C(F)(F)F.O=C(O)C(=O)O
InChIKey: IPXNVDJUCWJVBQ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of [125I]fibrinogen binding to human Fibrinogen Receptor.
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 545.55, ALogP 6.08, HBA 6, HBD 2, PSA 71.84, QED 0.27
Compound (SMILES): N=C(N)NCCCNC(=O)c1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1C(F)(F)F.O=[N+]([O-])O
InChIKey: BPZCSOGOAFQXPR-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of [125I]fibrinogen binding to human Fibrinogen Receptor.
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 505.45, ALogP 3.64, HBA 6, HBD 4, PSA 121.71, QED 0.17
Compound (SMILES): O=C(NCCCN1CCCCC1)c1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1C(F)(F)F
InChIKey: OIGDXAKQNTUARS-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of [125I]fibrinogen binding to human Fibrinogen Receptor.
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 531.53, ALogP 5.64, HBA 6, HBD 1, PSA 63.05, QED 0.32
Compound (SMILES): CCN(CC)CCCNC(=O)c1cnn(-c2nc(-c3ccc(C(F)(F)F)cc3)cs2)c1C(F)(F)F
InChIKey: PJLQVCQPLCNSLZ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of [125I]fibrinogen binding to human Fibrinogen Receptor.
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 519.52, ALogP 5.5, HBA 6, HBD 1, PSA 63.05, QED 0.3
Compound (SMILES): CCN(CC)CCCNC(=O)c1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1C(F)(F)F
InChIKey: NRTRTGUHADDPRO-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of [125I]fibrinogen binding to human Fibrinogen Receptor.
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 519.52, ALogP 5.5, HBA 6, HBD 1, PSA 63.05, QED 0.3
Compound (SMILES): CCN(CC)CCCNC(=O)c1cnn(-c2nc(-c3cccc(C)c3)cs2)c1C(F)(F)F
InChIKey: YOHYHCZRQZTQIO-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of [125I]fibrinogen binding to human Fibrinogen Receptor.
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 465.55, ALogP 4.78, HBA 6, HBD 1, PSA 63.05, QED 0.46
Compound (SMILES): CN(C)/C=N/CCCNC(=O)c1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1C(F)(F)F
InChIKey: USPODFQPQAMUFJ-KVSWJAHQSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of [125I]fibrinogen binding to human Fibrinogen Receptor.
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 518.49, ALogP 4.74, HBA 6, HBD 1, PSA 75.41, QED 0.2
Compound (SMILES): CCN(CC)CCCNC(=O)c1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)c(Br)s2)c1C(F)(F)F
InChIKey: GFVDOCQPEDCROT-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of [125I]fibrinogen binding to human Fibrinogen Receptor.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 598.41, ALogP 6.26, HBA 6, HBD 1, PSA 63.05, QED 0.23
Compound (SMILES): COc1ccc(CCNC(=O)C(CC(=O)O)NC(=O)CCCCCCCN=C(N)N)cc1
InChIKey: LVVRYABDHQGPGK-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of [125I]fibrinogen binding to human Fibrinogen Receptor.
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 449.55, ALogP 0.93, HBA 5, HBD 5, PSA 169.13, QED 0.14
Compound (SMILES): CCN(CC)CCCNC(=O)c1cnn(-c2nc(-c3ccc(C)cc3)cs2)c1C(F)(F)F
InChIKey: DQOCQURACBJTQT-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of [125I]fibrinogen binding to human Fibrinogen Receptor.
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 465.55, ALogP 4.78, HBA 6, HBD 1, PSA 63.05, QED 0.46
Compound (SMILES): CCN(CC)CCCNC(=O)c1cnn(-c2nc(-c3ccccc3)cs2)c1C(F)(F)F
InChIKey: UAUCQXCTBXUMAS-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of [125I]fibrinogen binding to human Fibrinogen Receptor.
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 451.52, ALogP 4.48, HBA 6, HBD 1, PSA 63.05, QED 0.49
Compound (SMILES): CCCCCCCCCCCC[C@H](O)[C@@H]1CC[C@@H]([C@@H](O)CCCC[C@@H](O)CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1
InChIKey: XNODZYPOIPVPRF-GRSBAPKZSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibitory activity against NADH oxidase in beef heart mitochondrial complex I.
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 596.89, ALogP 7.06, HBA 7, HBD 4, PSA 116.45, QED 0.06
Compound (SMILES): CCCCCCCCCCCC[C@H](O)[C@@H]1CC[C@@H]([C@@H](O)CCCC[C@@H](O)CCCCC[C@@H](O)CC2(O)C(=O)O[C@@H](C)C2O)O1
InChIKey: DANJYEUYZZUISA-GJGMPXMSSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibitory activity against NADH oxidase in beef heart mitochondrial complex I.
Measurement: IC50 = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 630.9, ALogP 5.23, HBA 9, HBD 6, PSA 156.91, QED 0.06
Compound (SMILES): CCCCCCCCCCC[C@H](O)[C@@H]1CC[C@@H]([C@@H](O)CCCC[C@@H](O)CCCCC[C@@H]2CC(C/C(C)=N/O)C(=O)O2)O1
InChIKey: GQJFPRWUHDSTMK-VEPUYFPSSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibitory activity against NADH oxidase in beef heart mitochondrial complex I.
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 597.88, ALogP 7.22, HBA 8, HBD 4, PSA 128.81, QED 0.03
Compound (SMILES): CCCCCCCCCCCC[C@H](O)[C@@H]1CC[C@@H]([C@@H](O)CCCC[C@@H](O)CCCCC[C@@H]2CC(CC(C)O)C(=O)O2)O1
InChIKey: NUBGHQLZDBGHSQ-IFEINQCJSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibitory activity against NADH oxidase in beef heart mitochondrial complex I.
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 598.91, ALogP 7.14, HBA 7, HBD 4, PSA 116.45, QED 0.06
Compound (SMILES): Cc1cnc2c(c1)CCc1cc(Cl)ccc1C2=C1CCN(C(=O)Cc2ccncc2)CC1
InChIKey: KJDFLBHKZQUEFX-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Compound was tested for the inhibition of Geranylgeranyl transferase type I
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 443.98, ALogP 5.2, HBA 3, HBD 0, PSA 46.09, QED 0.55
Compound (SMILES): O=C(Nc1cccnc1)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: UYAWMLCIDQNGSJ-UHFFFAOYSA-N
Target: geranylgeranyltransferase type-I (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of rat Geranylgeranyl transferase (GGPT)
Measurement: IC50 > 46000 nM (pChEMBL 4.336999893188477)
Descriptors: MW 433.94, ALogP 4.17, HBA 4, HBD 1, PSA 61.36, QED 0.66
Compound (SMILES): CCCCCCCCCCCC[C@H](O)[C@@H]1CC[C@@H]([C@@H](O)CCCC/C(CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)=N\O)O1
InChIKey: RVHBWGMZWZGSLH-LRHPIQEOSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibitory activity against NADH oxidase in beef heart mitochondrial complex I.
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 609.89, ALogP 7.53, HBA 8, HBD 4, PSA 128.81, QED 0.03
Compound (SMILES): CCCCCCCCCCCC[C@H](O)[C@@H]1CC[C@@H]([C@@H](O)CCCC[C@@H](O)CCCCC[C@@H]2CC(CC(C)=O)C(=O)O2)O1
InChIKey: DGQPZGGOYKKJLX-LJFNOIKGSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibitory activity against NADH oxidase in beef heart mitochondrial complex I.
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 596.89, ALogP 7.35, HBA 7, HBD 3, PSA 113.29, QED 0.07
Compound (SMILES): O=C(Cc1cccnc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: IBAHDARYZDKLAE-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Compound was tested for the inhibition of Geranylgeranyl transferase type I
Measurement: IC50 > 46000 nM (pChEMBL 4.336999893188477)
Descriptors: MW 429.95, ALogP 4.9, HBA 3, HBD 0, PSA 46.09, QED 0.58
Compound (SMILES): CCCCCCCCCCCC[C@H](O)[C@@H]1CC[C@@H]([C@@H](O)CCCCC(=O)CCCCC[C@@H]2CC(CC(C)=O)C(=O)O2)O1
InChIKey: LAURKABBYLWMNU-KOGXOAHDSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibitory activity against NADH oxidase in beef heart mitochondrial complex I.
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 594.87, ALogP 7.56, HBA 7, HBD 2, PSA 110.13, QED 0.08
Compound (SMILES): CCCCCCCCCCCC[C@H](O)[C@@H]1CC[C@@H]([C@@H](O)CCCCC(CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)NCCc2ccc(OC)c(OCc3ccccc3)c2)O1
InChIKey: CGWXNUOTWPFOAC-AOZCBDOCSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibitory activity against NADH oxidase in beef heart mitochondrial complex I.
Measurement: IC50 > 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 836.21, ALogP 10.49, HBA 9, HBD 4, PSA 126.71, QED 0.04
Compound (SMILES): CCCCCCCCCCCC[C@H](O)[C@@H]1CC[C@@H]([C@@H](O)CCCCC(=O)CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1
InChIKey: WVAPCAKZINGVII-USADZZRWSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibitory activity against NADH oxidase in beef heart mitochondrial complex I.
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 594.87, ALogP 7.27, HBA 7, HBD 3, PSA 113.29, QED 0.07
Compound (SMILES): CCCCCCCCCCCC[C@H](O)[C@@H]1CC[C@@H]([C@@H](O)CCCC[C@@H](O)CCCCC[C@@H](O)CC2C[C@H](C)OC2=O)O1
InChIKey: QPURQORLPPQMQJ-ITAHKGTFSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibitory activity against NADH oxidase in beef heart mitochondrial complex I.
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 598.91, ALogP 7.14, HBA 7, HBD 4, PSA 116.45, QED 0.06
Compound (SMILES): O=C(Nc1ccccn1)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: OSMCTDZWSBGSAO-UHFFFAOYSA-N
Target: geranylgeranyltransferase type-I (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of rat Geranylgeranyl transferase (GGPT)
Measurement: IC50 > 46000 nM (pChEMBL 4.336999893188477)
Descriptors: MW 433.94, ALogP 4.17, HBA 4, HBD 1, PSA 61.36, QED 0.66
Compound (SMILES): O=C(Nc1ccncc1)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: VEXCGIFLHBOFMT-UHFFFAOYSA-N
Target: geranylgeranyltransferase type-I (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of rat Geranylgeranyl transferase (GGPT)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 433.94, ALogP 4.17, HBA 4, HBD 1, PSA 61.36, QED 0.66
Compound (SMILES): CCCNCCCNC(=O)c1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1C(F)(F)F
InChIKey: LERGQFAABXNVDV-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of collagen-induced platelet aggregation
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 505.49, ALogP 5.15, HBA 6, HBD 2, PSA 71.84, QED 0.31
Compound (SMILES): O=C(NCCCN1CCCCC1)c1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1C(F)(F)F
InChIKey: OIGDXAKQNTUARS-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of collagen-induced platelet aggregation
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 531.53, ALogP 5.64, HBA 6, HBD 1, PSA 63.05, QED 0.32
Compound (SMILES): CCN(CC)CCCNC(=O)c1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1C(F)(F)F
InChIKey: NRTRTGUHADDPRO-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of collagen-induced platelet aggregation
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 519.52, ALogP 5.5, HBA 6, HBD 1, PSA 63.05, QED 0.3
Compound (SMILES): CCN(CC)CCCNC(=O)c1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)c(Br)s2)c1C(F)(F)F
InChIKey: GFVDOCQPEDCROT-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of collagen-induced platelet aggregation
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 598.41, ALogP 6.26, HBA 6, HBD 1, PSA 63.05, QED 0.23
Compound (SMILES): COc1ccc(CCNC(=O)C(CC(=O)O)NC(=O)CCCCCCCN=C(N)N)cc1
InChIKey: LVVRYABDHQGPGK-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of collagen-induced platelet aggregation
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 449.55, ALogP 0.93, HBA 5, HBD 5, PSA 169.13, QED 0.14
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]2OC3(O[C@H]21)C([N+](=O)[O-])=CC([N+](=O)[O-])C=C3[N+](=O)[O-]
InChIKey: TXMXHIVKIUHZFM-YKWNPASPSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X2/3R transfected in CHO-K1 cells preincubated for 30 mins followed by alpha,beta-meATP addition by fluorescence based assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 718.27, ALogP -0.89, HBA 20, HBD 5, PSA 386.55, QED 0.11
Compound (SMILES): CCCNCCCNC(=O)c1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1C(F)(F)F
InChIKey: LERGQFAABXNVDV-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of arachidonic acid-induced platelet aggregation
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 505.49, ALogP 5.15, HBA 6, HBD 2, PSA 71.84, QED 0.31
Compound (SMILES): O=C(NCCCN1CCCCC1)c1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1C(F)(F)F
InChIKey: OIGDXAKQNTUARS-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of arachidonic acid-induced platelet aggregation
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 531.53, ALogP 5.64, HBA 6, HBD 1, PSA 63.05, QED 0.32
Compound (SMILES): CCN(CC)CCCNC(=O)c1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1C(F)(F)F
InChIKey: NRTRTGUHADDPRO-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of arachidonic acid-induced platelet aggregation
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 519.52, ALogP 5.5, HBA 6, HBD 1, PSA 63.05, QED 0.3
Compound (SMILES): CCN(CC)CCCNC(=O)c1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)c(Br)s2)c1C(F)(F)F
InChIKey: GFVDOCQPEDCROT-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of arachidonic acid-induced platelet aggregation
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 598.41, ALogP 6.26, HBA 6, HBD 1, PSA 63.05, QED 0.23
Compound (SMILES): COc1ccc(CCNC(=O)C(CC(=O)O)NC(=O)CCCCCCCN=C(N)N)cc1
InChIKey: LVVRYABDHQGPGK-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of arachidonic acid-induced platelet aggregation
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 449.55, ALogP 0.93, HBA 5, HBD 5, PSA 169.13, QED 0.14
Compound (SMILES): CCCC(=O)NCC1Cc2cccc3ccc(OC)c1c23
InChIKey: UKUFESJWXYHERJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity for melatonin receptor type 1B, expressed in HEK293 cells (2-[125I]iodomelatonin is used as radioligand)
Measurement: Ki = 0.034 nM (pChEMBL 10.470000267028809)
Descriptors: MW 283.37, ALogP 3.4, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): CC1SC2(CCCC2)C(=O)N1CCCCN1CCN(c2csc3cc(F)ccc23)CC1
InChIKey: SYTKLFTVOOOLQR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity against human Dopamine receptor D4.2 in CHO cells
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 461.67, ALogP 5.18, HBA 5, HBD 0, PSA 26.79, QED 0.55
Compound (SMILES): Oc1nc2cc(Cl)ccc2c(O)c1-c1ccc(Oc2ccccc2)cc1
InChIKey: PDJGPBAMXFVBLT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 363.8, ALogP 5.76, HBA 4, HBD 2, PSA 62.58, QED 0.49
Compound (SMILES): CCn1nc(-c2cccnc2)c2ccccc2c1=O
InChIKey: SSNUPBSCHCYXHG-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Tested in vitro against TXA2 synthetase inhibitory activity in rat platelet
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 251.29, ALogP 2.48, HBA 4, HBD 0, PSA 47.78, QED 0.7
Compound (SMILES): CCOC(=O)c1sc(SC)c2c1CCCC2=O
InChIKey: BHVLZDJJLSBOHJ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 270.37, ALogP 3.17, HBA 5, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): CCOC(=O)c1sc(SC)c2c1CCCC2O
InChIKey: RBCWUWDOOSYVAH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [125I]AB-MECA from rat Adenosine A3 receptor expressed in CHO cell membrane
Measurement: Ki = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 272.39, ALogP 3.02, HBA 5, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(-c2ccccc2F)cc(C(C)C)c1OCC(F)F
InChIKey: PHZXUKHBCDQECD-PVINZEOUSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity against RAR alpha receptor using [3H]ATRA as radioligand in CV-1 cells
Measurement: Ki = 6756 nM (pChEMBL 5.170000076293945)
Descriptors: MW 444.49, ALogP 7.25, HBA 2, HBD 1, PSA 46.53, QED 0.33
Compound (SMILES): COc1ccc(OC)c2c1C(=O)C(Cl)=C(Cl)C2=O
InChIKey: DRGCWMGLVXZPIZ-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 4558 nM (pChEMBL 5.340000152587891)
Descriptors: MW 287.1, ALogP 2.77, HBA 4, HBD 0, PSA 52.6, QED 0.84
Compound (SMILES): C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(-c2ccco2)cc(C(C)C)c1OCC(F)F
InChIKey: IIGXFBSZCFYBHM-JCBBLABWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro agonist efficacy against PPAR gamma along with 100 nM BRL-49653
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 416.46, ALogP 6.7, HBA 3, HBD 1, PSA 59.67, QED 0.36
Compound (SMILES): C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(-c2cccs2)cc(C(C)C)c1OCC(F)F
InChIKey: DVYKPLHNGRWMAH-JCBBLABWSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity against RAR alpha receptor using [3H]ATRA as radioligand in CV-1 cells
Measurement: Ki = 4555 nM (pChEMBL 5.340000152587891)
Descriptors: MW 432.53, ALogP 7.17, HBA 3, HBD 1, PSA 46.53, QED 0.34
Compound (SMILES): CC(/C=C/C(F)=C(/C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCC(F)(F)F)=C\C(=O)O
InChIKey: RMHYEVXCHZYYBT-WEMQTCASSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity against RAR alpha receptor using [3H]ATRA as radioligand in CV-1 cells
Measurement: Ki = 4663 nM (pChEMBL 5.329999923706055)
Descriptors: MW 456.52, ALogP 7.51, HBA 2, HBD 1, PSA 46.53, QED 0.27
Compound (SMILES): CCCCOc1c(/C(C)=C(F)\C=C\C(C)=C\C(=O)O)cc(C(C)C)cc1C(C)C
InChIKey: ITYAECDCSRCTFW-VPQGWKRMSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity against RAR alpha receptor using [3H]ATRA as radioligand in CV-1 cells
Measurement: Ki = 3730 nM (pChEMBL 5.429999828338623)
Descriptors: MW 402.55, ALogP 7.4, HBA 2, HBD 1, PSA 46.53, QED 0.25
Compound (SMILES): COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C
InChIKey: GLEKDCYUGXACTA-WSMBLCCSSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity against human elastase for less active diasteriomer
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 522.52, ALogP 0.21, HBA 7, HBD 3, PSA 150.98, QED 0.33
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: XCCTYIAWTASOJW-XVFCMESISA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Stimulation of phospholipase C in 1321N1 astrocytoma cells transfected with human P2Y6 receptor
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 404.16, ALogP -2.62, HBA 10, HBD 6, PSA 217.84, QED 0.27
Compound (SMILES): NCCCC[C@@H](NC(=O)c1cccc2c3c([nH]c12)[C@@H]1Oc2c(O)ccc4c2C12CCN(CC1CC1)C(C4)[C@]2(O)C3)C(=O)O
InChIKey: XVHSCIPOAOUAJI-RLDRNQAHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: The opioid receptor affinity(Ki) was evaluated by competition with [3H]DSLET (delta 2) on guinea pig brain membranes
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 586.69, ALogP 2.88, HBA 7, HBD 6, PSA 161.14, QED 0.21
Compound (SMILES): NCCC[C@@H](NC(=O)c1cccc2c3c([nH]c12)[C@@H]1Oc2c(O)ccc4c2C12CCN(CC1CC1)C(C4)[C@]2(O)C3)C(=O)O
InChIKey: UTJUZGQNYUMWPT-MZFPFZBHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: The opioid receptor affinity(Ki) was evaluated by competition with [3H]DSLET (delta 2) on guinea pig brain membranes
Measurement: Ki = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 572.66, ALogP 2.49, HBA 7, HBD 6, PSA 161.14, QED 0.24
Compound (SMILES): N=C(N)c1cccc(C2Oc3ccccc3N(CCCCCN3CCCCC3)C2=O)c1
InChIKey: BSUGZKLIRUEXFN-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Compound was tested for in vitro inhibitory activity against plasmin
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 420.56, ALogP 4.09, HBA 4, HBD 2, PSA 82.65, QED 0.38
Compound (SMILES): CC1CCCC(C)N1CCCCN1C(=O)C(c2cccc(C(=N)N)c2)Oc2ccccc21
InChIKey: BRWFSWSBQBVMOE-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Compound was tested for in vitro inhibitory activity against plasmin
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 434.58, ALogP 4.48, HBA 4, HBD 2, PSA 82.65, QED 0.38
Compound (SMILES): CC1CCCC(C)N1CCCCCCN1C(=O)C(c2cccc(C(=N)N)c2)Oc2ccccc21
InChIKey: QDMSHMPLJZNLCK-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Compound was tested for in vitro inhibitory activity against plasmin
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 462.64, ALogP 5.26, HBA 4, HBD 2, PSA 82.65, QED 0.3
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(CN(C)C4CCOCC4)cc2)CCC3)cc1
InChIKey: XMMOSVPLCMKONF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity of compound (10 uM) towards Y1210A receptor variant (mutant CCR2 receptor) using radioligand [125I]MCP-1 in HEK 293 cells
Measurement: Ki = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 480.65, ALogP 6.63, HBA 3, HBD 1, PSA 41.57, QED 0.43
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1CC=C(c2c[nH]c3ccc(F)cc23)CC1
InChIKey: NECJNLXOJRDELU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 417.48, ALogP 4.47, HBA 3, HBD 1, PSA 56.41, QED 0.48
Compound (SMILES): CCC(C)(C)c1cc(/C(C)=C(F)\C=C\C(C)=C\C(=O)O)c(OCC(F)F)c(C(C)(C)CC)c1
InChIKey: DVQNTOYQYUJEBD-OCNXMBTNSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity against RAR alpha receptor using [3H]ATRA as radioligand in CV-1 cells
Measurement: Ki = 6592 nM (pChEMBL 5.179999828338623)
Descriptors: MW 466.58, ALogP 7.99, HBA 2, HBD 1, PSA 46.53, QED 0.27
Compound (SMILES): C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(-c2cccc(F)c2)cc(C(C)C)c1OCC(F)F
InChIKey: PSKQZFWERLNHPW-WBDHESBHSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity against RAR alpha receptor using [3H]ATRA as radioligand in CV-1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 444.49, ALogP 7.25, HBA 2, HBD 1, PSA 46.53, QED 0.33
Compound (SMILES): COc1ccccc1/N=C(\S)NC1CCCCCCCCCCC1
InChIKey: UYNJYOJWODRFMD-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 348.56, ALogP 5.88, HBA 2, HBD 2, PSA 33.62, QED 0.41
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2c(ccc(C(O)Cc3ccc(Cl)cc3)c2OC)C1
InChIKey: HWISWHUWIQAPMO-CILPGNKCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human Dopamine receptor D2 in mouse LtK- cells using [3H]spiperone.
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 416.01, ALogP 5.6, HBA 3, HBD 1, PSA 32.7, QED 0.58
Compound (SMILES): Cc1ccc2c(c1)C1(CCN(CCc3nc(-c4ccccc4)oc3C)CC1)OC(=O)N2
InChIKey: ODNICNWASXKNNQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity of compound (10 uM) towards H121A receptor variant (mutant CCR2 receptor) using radioligand [125I]MCP-1 in HEK 293 cells
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 417.51, ALogP 5.05, HBA 5, HBD 1, PSA 67.6, QED 0.64
Compound (SMILES): C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: OSVMTWJCGUFAOD-KZQROQTASA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) using dibenzylfluorescein as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 58600 nM (pChEMBL 4.230000019073486)
Descriptors: MW 302.41, ALogP 3.97, HBA 3, HBD 1, PSA 54.37, QED 0.74
Compound (SMILES): CC1CCCC(C)N1CCCCCN1C(=O)C(c2cccc(C(=N)N)c2)Oc2ccccc21
InChIKey: OQIVOCNUKJDXKR-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against trypsin
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 448.61, ALogP 4.87, HBA 4, HBD 2, PSA 82.65, QED 0.34
Compound (SMILES): CCCCCCN(CCCCCC)CCCCCN1C(=O)C(c2cccc(C(=N)N)c2)Oc2ccccc21
InChIKey: DYDAGYSZFYAYOM-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Compound was tested for in vitro inhibitory activity against plasmin
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 520.76, ALogP 7.07, HBA 4, HBD 2, PSA 82.65, QED 0.13
Compound (SMILES): C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(-c2cc(F)cc(F)c2)cc(C(C)C)c1OCC(F)F
InChIKey: WPVHQRRTUJTHOM-HSQINHPTSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity against RAR alpha receptor using [3H]ATRA as radioligand in CV-1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 462.48, ALogP 7.39, HBA 2, HBD 1, PSA 46.53, QED 0.24
Compound (SMILES): Cc1ccc(CN2CC[C@@H](NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)c(C)c1
InChIKey: MRRGKBBDXLJMCV-HXUWFJFHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity of compound (10 uM) towards Y1210A receptor variant (mutant CCR2 receptor) using radioligand [125I]MCP-1 in HEK 293 cells
Measurement: Ki = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 433.47, ALogP 3.44, HBA 3, HBD 2, PSA 61.44, QED 0.73
Compound (SMILES): O=C(O)C[C@@H](NC(=O)c1cccc2c3c([nH]c12)[C@@H]1Oc2c(O)ccc4c2C12CCN(CC1CC1)C(C4)[C@]2(O)C3)C(=O)O
InChIKey: OPMKMCOJTGUVGA-IRECNROUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: The opioid receptor affinity(Ki) was evaluated by competition with [3H]DSLET (delta 2) on guinea pig brain membranes
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 573.6, ALogP 2.23, HBA 7, HBD 6, PSA 172.42, QED 0.25
Compound (SMILES): CCCOc1c(/C(C)=C\C=C\C(C)=C\C(=O)O)cc(C(C)C)cc1C(F)(F)C(F)(F)F
InChIKey: QZNALCLAYUARIR-ZHOIUTETSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity against RAR alpha receptor using [3H]ATRA as radioligand in CV-1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 446.46, ALogP 7.24, HBA 2, HBD 1, PSA 46.53, QED 0.25
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)c1cccc2c3c([nH]c12)[C@@H]1Oc2c(O)ccc4c2C12CCN(CC1CC1)C(C4)[C@]2(O)C3)C(=O)O
InChIKey: SIUVQQDAATZZEL-YFMZUUBZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: The opioid receptor affinity(Ki) was evaluated by competition with [3H]DSLET (delta 2) on guinea pig brain membranes
Measurement: Ki = 0.083 nM (pChEMBL 10.079999923706055)
Descriptors: MW 614.7, ALogP 2.02, HBA 7, HBD 8, PSA 197.02, QED 0.1
Compound (SMILES): COC(=O)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: NOFICVMLKCZZHJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR(epidermal growth factor receptor) autophosphorylation in ER22 cell membranes
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 289.29, ALogP 2.2, HBA 6, HBD 4, PSA 99.02, QED 0.51
Compound (SMILES): C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(C(C)C)cc(-c2ccccc2)c1OCC(F)F
InChIKey: BAIGWCRSVOZJCQ-SPIHLYAOSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity against RAR alpha receptor using [3H]ATRA as radioligand in CV-1 cells
Measurement: Ki = 4659 nM (pChEMBL 5.329999923706055)
Descriptors: MW 426.5, ALogP 7.11, HBA 2, HBD 1, PSA 46.53, QED 0.34
Compound (SMILES): O=C(O)c1cccc2c3c([nH]c12)[C@@H]1Oc2c(O)ccc4c2C12CCN(CC1CC1)C(C4)[C@]2(O)C3
InChIKey: CSUXYXHTJTUDSO-UIHGGPOCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: The opioid receptor affinity(Ki) was evaluated by competition with [3H]DSLET (delta 2) on guinea pig brain membranes
Measurement: Ki = 0.016 nM (pChEMBL 10.800000190734863)
Descriptors: MW 458.51, ALogP 3.27, HBA 5, HBD 4, PSA 106.02, QED 0.48
Compound (SMILES): CCCCOc1c(/C(C)=C\C=C\C(C)=C\C(=O)O)cc(C(F)(F)C(F)(F)F)cc1C(C)C
InChIKey: UXAOHICPAFHSTJ-HYFQCHPWSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity against RAR alpha receptor using [3H]ATRA as radioligand in CV-1 cells
Measurement: Ki = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 460.48, ALogP 7.63, HBA 2, HBD 1, PSA 46.53, QED 0.17
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)[C@@H]2N3C)cc1
InChIKey: NKJRRVBTMYRXRB-GGAORHGYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of mouse serum BChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 379.5, ALogP 4.79, HBA 4, HBD 1, PSA 44.81, QED 0.83
Compound (SMILES): CCCOc1c(/C(C)=C\C=C\C(C)=C\C(=O)O)cc(C(F)(F)C(F)(F)F)cc1C(C)C
InChIKey: CBZASUFZCYJPCI-ZHOIUTETSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity against RAR alpha receptor using [3H]ATRA as radioligand in CV-1 cells
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 446.46, ALogP 7.24, HBA 2, HBD 1, PSA 46.53, QED 0.25
Compound (SMILES): CCOc1c(/C(C)=C\C=C\C(C)=C\C(=O)O)cc(C(F)(F)C(F)(F)F)cc1C(C)C
InChIKey: IXJIVOFEKLAPRC-GNFXPBCZSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity against RAR alpha receptor using [3H]ATRA as radioligand in CV-1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 432.43, ALogP 6.85, HBA 2, HBD 1, PSA 46.53, QED 0.28
Compound (SMILES): C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(-c2ccc(F)cc2)cc(C(C)C)c1OCC(F)F
InChIKey: JMSNTCCDXKQCFG-QIBCAMHUSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity against RAR alpha receptor using [3H]ATRA as radioligand in CV-1 cells
Measurement: Ki = 4555 nM (pChEMBL 5.340000152587891)
Descriptors: MW 444.49, ALogP 7.25, HBA 2, HBD 1, PSA 46.53, QED 0.33