lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCC1C2CCC(C2)C1c1ccc(Cl)c(Cl)c1
InChIKey: MQWKAWWKBPNHLR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory binding activity against rat striatal tissue using [3H]WIN-35248 as the radioligand.
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 270.2, ALogP 4.08, HBA 1, HBD 1, PSA 26.02, QED 0.86
Compound (SMILES): NCC1C2CCC(C2)C1c1ccc(Cl)cc1
InChIKey: JGDHOGCSEVVPRV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory binding activity against rat striatal tissue using [3H]WIN-35248 as the radioligand.
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 235.76, ALogP 3.43, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): CN1C(=O)[C@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C[C@H]1CO
InChIKey: LUFWCAAWWRWIEJ-WPMUBMLPSA-N
Target: Gastricsin (SINGLE PROTEIN), Homo sapiens
UniProt: P20142
Assay: Inhibitory concentration against Gastricsin
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 668.84, ALogP 2.23, HBA 8, HBD 6, PSA 185.98, QED 0.18
Compound (SMILES): CS(=O)(=O)Nc1c(CCc2ccccc2)ccn(CC(=O)N[C@H]2CCCN(C(=N)N)C2O)c1=O
InChIKey: ZRYFGPLHJNIDEH-DIMJTDRSSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Concentration required for the in vitro inhibitory activity against human enzyme, Plasmin cleavage of the chromogenic substrate
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 490.59, ALogP -0.2, HBA 7, HBD 5, PSA 170.61, QED 0.25
Compound (SMILES): CC(=O)Nc1c(CCc2ccccc2)ccn(CC(=O)N[C@H]2CCCN(C(=N)N)C2O)c1=O
InChIKey: CWLVNFRXPCBYGB-YMXDCFFPSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Concentration required for the in vitro inhibitory activity against human enzyme, Plasmin cleavage of the chromogenic substrate
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 454.53, ALogP 0.38, HBA 6, HBD 5, PSA 153.54, QED 0.3
Compound (SMILES): N[C@H](C(=O)N1CCCC1)[C@H]1CCC[C@H](O)C1
InChIKey: ZMINVKGIIMWQTM-DCAQKATOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity against human prolylendopeptidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 226.32, ALogP 0.49, HBA 3, HBD 2, PSA 66.56, QED 0.72
Compound (SMILES): N[C@H](C(=O)N1CCCC1)[C@H]1CCC[C@@H](OC(=O)Nc2ccc(I)cc2)C1
InChIKey: QHNUQBRSRCCURR-XKQJLSEDSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity against human prolylendopeptidase
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 471.34, ALogP 3.35, HBA 4, HBD 2, PSA 84.66, QED 0.66
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1CCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: VSUZTDANHMAYNC-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against carbonic anhydrase IV from bovine lung microsomes
Measurement: Ki = 864 nM (pChEMBL 6.059999942779541)
Descriptors: MW 457.62, ALogP 5.32, HBA 2, HBD 1, PSA 64.04, QED 0.38
Compound (SMILES): CC(C)(C)COc1ccc(-n2cc(C(=O)O)cn2)cc1C#N
InChIKey: AETHRPHBGJAIBT-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin)
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 299.33, ALogP 2.87, HBA 5, HBD 1, PSA 88.14, QED 0.94
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@H](CNC(=O)CCC(=O)O)Cc1ccccc1
InChIKey: HAQJDPAHYIINDW-JWZQQOIUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Cholecystokinin type B receptor binding assay performed on homogenized cerebral cortex from male mouse
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 628.77, ALogP 4.73, HBA 5, HBD 5, PSA 149.62, QED 0.18
Compound (SMILES): C[C@H](Oc1ccc2c(c1)OC[C@@H](Cc1cccnc1)[C@@H]2O)c1ccc2ccccc2n1
InChIKey: ZMUMGTCKRJQJMD-PMZDYUJOSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: In vitro inhibitory activity against human neutrophil leukotriene B4 (LTB4) induced Chemotaxis
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 412.49, ALogP 5.05, HBA 5, HBD 1, PSA 64.47, QED 0.5
Compound (SMILES): COc1ccc(C2C3CCC(C3)C2CN)cc1
InChIKey: KMHOEPPHTBTLAR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory binding activity against rat striatal tissue using [3H]WIN-35248 as the radioligand.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 231.34, ALogP 2.78, HBA 2, HBD 1, PSA 35.25, QED 0.87
Compound (SMILES): COc1cccc(C2C3CCC(C3)C2CN)c1
InChIKey: LHKRTBGXNVJRCO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory binding activity against rat striatal tissue using [3H]WIN-35248 as the radioligand.
Measurement: IC50 = 8820 nM (pChEMBL 5.050000190734863)
Descriptors: MW 231.34, ALogP 2.78, HBA 2, HBD 1, PSA 35.25, QED 0.87
Compound (SMILES): Nc1c2c(nc3cc(Cl)ccc13)C1CCC2C1
InChIKey: SSQDPTTWVYJYFB-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of (BChE) Butyrylcholinesterase of horse serum
Measurement: IC50 = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 244.72, ALogP 3.84, HBA 2, HBD 1, PSA 38.91, QED 0.76
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccc(C)cc3)CC1)C2
InChIKey: XKRGRLGLKJEACL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using s-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured up to 3 mins by Ellman's method
Measurement: IC50 = 6670 nM (pChEMBL 5.179999828338623)
Descriptors: MW 393.53, ALogP 4.67, HBA 4, HBD 0, PSA 38.77, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccc([N+](=O)[O-])cc3)CC1)C2
InChIKey: ACJJKDSOGZQROR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using s-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured up to 3 mins by Ellman's method
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 424.5, ALogP 4.27, HBA 6, HBD 0, PSA 81.91, QED 0.49
Compound (SMILES): c1ccc(OCc2nc3ccccc3[nH]2)cc1
InChIKey: XATKRQREMKIRLA-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 224.26, ALogP 3.14, HBA 2, HBD 1, PSA 37.91, QED 0.74
Compound (SMILES): Cc1cc(OCc2ccc(F)cc2)cc(C)c1CC(N)C(=O)N[C@H](C)C(=O)NCCCc1ccccc1
InChIKey: JXUBHIQHTFPUFA-WZOMIXFGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibitory concentration was evaluated against mu opioid receptor by the displacement of tritiated DAMGO from rat brain membranes
Measurement: IC50 = 8.73 nM (pChEMBL 8.0600004196167)
Descriptors: MW 505.63, ALogP 4.15, HBA 4, HBD 3, PSA 93.45, QED 0.32
Compound (SMILES): COc1ccc(NC(=O)O[C@@H]2CCC[C@H]([C@H](N)C(=O)N3CCSC3)C2)cc1
InChIKey: ZOJNVHBDZGHINU-XKQJLSEDSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity against human prolylendopeptidase
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 393.51, ALogP 2.66, HBA 6, HBD 2, PSA 93.89, QED 0.8
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: QAVPCTWLRGQUHF-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against carbonic anhydrase IV from bovine lung microsomes
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 423.6, ALogP 4.78, HBA 2, HBD 1, PSA 64.04, QED 0.56
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3cccc([N+](=O)[O-])c3)CC1)C2
InChIKey: SQRIUXQNIAMKTL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using s-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured up to 3 mins by Ellman's method
Measurement: IC50 = 42400 nM (pChEMBL 4.369999885559082)
Descriptors: MW 424.5, ALogP 4.27, HBA 6, HBD 0, PSA 81.91, QED 0.49
Compound (SMILES): COc1cc(N(C)C(=O)Cc2cccc(-n3c(=O)c4c(C)onc4c4c(Cl)cccc43)c2)cc(OC)c1OC
InChIKey: AFRUTEYMLMTACQ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin)
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 548, ALogP 5.33, HBA 8, HBD 0, PSA 96.03, QED 0.27
Compound (SMILES): NCC1C2CCC(CC2)C1c1ccc(Cl)c(Cl)c1
InChIKey: UXZPRAPQLZIHRH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory binding activity against rat striatal tissue using [3H]WIN-35248 as the radioligand.
Measurement: IC50 = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 284.23, ALogP 4.47, HBA 1, HBD 1, PSA 26.02, QED 0.85
Compound (SMILES): Cc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1Cc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: RNBFPORIKIJFAT-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against carbonic anhydrase IV from bovine lung microsomes
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 415.54, ALogP 4.31, HBA 2, HBD 1, PSA 64.04, QED 0.49
Compound (SMILES): CCCc1cc(-c2ccccc2)cc(CCC)[n+]1Cc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: NVJVQNCOSVUXHR-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against carbonic anhydrase IV from bovine lung microsomes
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 409.58, ALogP 4.24, HBA 2, HBD 1, PSA 64.04, QED 0.57
Compound (SMILES): O=C(Nc1cccc2ccccc12)NC1CCc2ccccc2N(CC(=O)N2CCCC2)C1=O
InChIKey: DAHZFFGRUGCMMZ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Ability to inhibit the binding of [125I]-gastrin to gastric glands in guinea pig.
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 456.55, ALogP 3.93, HBA 3, HBD 2, PSA 81.75, QED 0.62
Compound (SMILES): CCCc1cc(-c2ccccc2)cc(CCC)[n+]1CCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: RWPTZJBBNLZYHU-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against carbonic anhydrase IV from bovine lung microsomes
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 423.6, ALogP 4.44, HBA 2, HBD 1, PSA 64.04, QED 0.52
Compound (SMILES): CCCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1CCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: FOQQNKBLFUZJJR-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 457.62, ALogP 5.15, HBA 2, HBD 1, PSA 64.04, QED 0.37
Compound (SMILES): CCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1CCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: ULUIAMYYYYIMAD-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against carbonic anhydrase IV from bovine lung microsomes
Measurement: Ki = 761 nM (pChEMBL 6.119999885559082)
Descriptors: MW 443.59, ALogP 4.76, HBA 2, HBD 1, PSA 64.04, QED 0.42
Compound (SMILES): Cc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1CCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: JEKKSQOGTUVPET-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against carbonic anhydrase IV from bovine lung microsomes
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 429.57, ALogP 4.51, HBA 2, HBD 1, PSA 64.04, QED 0.46
Compound (SMILES): CCCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: PJVCGTUTUNUFQL-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 429.57, ALogP 4.9, HBA 2, HBD 1, PSA 64.04, QED 0.44
Compound (SMILES): NCC1C2CCC(CC2)C1c1ccc(Cl)cc1
InChIKey: YBVKBRKRBSXLIO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory binding activity against rat striatal tissue using [3H]WIN-35248 as the radioligand.
Measurement: IC50 = 71.4 nM (pChEMBL 7.150000095367432)
Descriptors: MW 249.78, ALogP 3.82, HBA 1, HBD 1, PSA 26.02, QED 0.85
Compound (SMILES): NCC1C2CCC(CC2)C1c1cccc(Cl)c1
InChIKey: JRNZMQHRXKVRNL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory binding activity against rat striatal tissue using [3H]WIN-35248 as the radioligand.
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 249.78, ALogP 3.82, HBA 1, HBD 1, PSA 26.02, QED 0.85
Compound (SMILES): CC(C)CC[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RZPAXNJLEKLXNO-GFKLAVDKSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Concentration required for half maximal activity was calculated in human nuclear oxysterol receptor liver X receptor-alpha in LiSA.
Measurement: EC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 402.66, ALogP 6.36, HBA 2, HBD 2, PSA 40.46, QED 0.53
Compound (SMILES): CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: IOWMKBFJCNLRTC-XWXSNNQWSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2A receptor expressed in Xenopus laevis oocytes assessed as increase in glycine/L-glutamate-induced channel current at -80 mV holding potential by two-electrode voltage clamp method
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 402.66, ALogP 6.36, HBA 2, HBD 2, PSA 40.46, QED 0.53
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1Cc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: HEMYOQBEIRZBJR-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against carbonic anhydrase IV from bovine lung microsomes
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 409.58, ALogP 4.58, HBA 2, HBD 1, PSA 64.04, QED 0.61
Compound (SMILES): CCc1cc(-c2ccccc2)cc(CC)[n+]1Cc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: FZUHWMXZVUYJAT-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against carbonic anhydrase IV from bovine lung microsomes
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 381.52, ALogP 3.46, HBA 2, HBD 1, PSA 64.04, QED 0.66
Compound (SMILES): COc1cccc(NC(=O)NC2CCc3ccccc3N(CC(=O)O)C2=O)c1
InChIKey: LDKASJPGQAISEW-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Ability to inhibit the binding of [125I]-gastrin to gastric glands in guinea pig.
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 383.4, ALogP 2.25, HBA 4, HBD 3, PSA 107.97, QED 0.73
Compound (SMILES): COc1cccc(NC(=O)NC2CCc3ccccc3N(CC(=O)OC(C)(C)C)C2=O)c1
InChIKey: ZZVYLCABWVCVEG-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Ability to inhibit the binding of [125I]-gastrin to gastric glands in guinea pig.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 439.51, ALogP 3.51, HBA 5, HBD 2, PSA 96.97, QED 0.7
Compound (SMILES): Cc1cccc(C)c1C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C)C(C)C
InChIKey: VHVQYLMFXQIOOO-PHMRRKFASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: In vitro biological activity by electrically induced smooth muscle contractions in mouse vas deferens (Opioid receptor delta 1); inhibitory concentration was evaluated
Measurement: IC50 = 0.022 nM (pChEMBL 10.65999984741211)
Descriptors: MW 810.95, ALogP -0.66, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): Cc1cccc(C)c1C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C)C(C)C
InChIKey: VHVQYLMFXQIOOO-FZSYDCBLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vitro biological activity by electrically induced smooth muscle contractions in guinea pig ileum (Opioid receptor mu 1); inhibitory concentration was evaluated
Measurement: IC50 = 8214 nM (pChEMBL 5.079999923706055)
Descriptors: MW 810.95, ALogP -0.66, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)[n+]1Cc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: HBAPATPSOGLABQ-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against carbonic anhydrase IV from bovine lung microsomes
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 353.47, ALogP 2.95, HBA 2, HBD 1, PSA 64.04, QED 0.73
Compound (SMILES): CCc1cc(-c2ccccc2)cc(CC)[n+]1CCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: VCDKIELWHUCPCQ-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against carbonic anhydrase IV from bovine lung microsomes
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 395.55, ALogP 3.66, HBA 2, HBD 1, PSA 64.04, QED 0.62
Compound (SMILES): Cc1cc(C)[n+](-c2ccc(S(N)(=O)=O)cc2)c(C)c1C.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: JCIGNHJHHPGLNA-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against carbonic anhydrase IV from bovine lung microsomes
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 291.4, ALogP 1.84, HBA 2, HBD 1, PSA 64.04, QED 0.86
Compound (SMILES): CCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: RDKBBYBAYHQZBE-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against carbonic anhydrase IV from bovine lung microsomes
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 415.54, ALogP 4.51, HBA 2, HBD 1, PSA 64.04, QED 0.49
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/C1CCN(Cc3ccccc3)CC1)C2
InChIKey: LPMOTUSFDTTWJL-UDWIEESQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AchE using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman method
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 377.48, ALogP 4.28, HBA 4, HBD 0, PSA 38.77, QED 0.73
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(O)C1
InChIKey: BIIVYFLTOXDAOV-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IKBKE
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: XIFDALVNAPTWTQ-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 463.58, ALogP 5.61, HBA 2, HBD 1, PSA 64.04, QED 0.34
Compound (SMILES): NCC1C2CCC(CC2)C1c1ccccc1
InChIKey: QBYWIIUIGGPZJX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory binding activity against rat striatal tissue using [3H]WIN-35248 as the radioligand.
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 215.34, ALogP 3.17, HBA 1, HBD 1, PSA 26.02, QED 0.81
Compound (SMILES): CN(C)CC1C2CCC(C2)C1c1ccccc1
InChIKey: KHJQHGAUNZLOFM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory binding activity against rat striatal tissue using [3H]WIN-35248 as the radioligand.
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 229.37, ALogP 3.38, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CN1CC[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O
InChIKey: GMHADIRIDUBUJL-ZIUUJSQJSA-N
Target: Gastricsin (SINGLE PROTEIN), Homo sapiens
UniProt: P20142
Assay: Inhibitory concentration against Gastricsin
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 638.81, ALogP 2.87, HBA 7, HBD 5, PSA 165.75, QED 0.23
Compound (SMILES): CN1CCN(C(=O)CN2C(=O)C(NC(=O)Nc3cccc4ccccc34)CCc3ccccc32)CC1
InChIKey: NOWQBQBDJXCZIK-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Ability to inhibit the binding of [125I]-gastrin to gastric glands in guinea pig.
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 485.59, ALogP 3.08, HBA 4, HBD 2, PSA 84.99, QED 0.59
Compound (SMILES): Cc1cc(C(C)C)[n+](Cc2ccc(S(N)(=O)=O)cc2)c(C(C)C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: IMZYJGAJTJVXOB-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against carbonic anhydrase IV from bovine lung microsomes
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 347.5, ALogP 3.23, HBA 2, HBD 1, PSA 64.04, QED 0.84
Compound (SMILES): Cc1cc(C)[n+](Cc2ccc(S(N)(=O)=O)cc2)c(C(C)C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: PGSAJTVUXUIELS-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against carbonic anhydrase IV from bovine lung microsomes
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 319.45, ALogP 2.41, HBA 2, HBD 1, PSA 64.04, QED 0.88
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3cccc(C)c3)CC1)C2
InChIKey: QBOHSSFTEGRUFM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using s-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured up to 3 mins by Ellman's method
Measurement: IC50 = 5830 nM (pChEMBL 5.230000019073486)
Descriptors: MW 393.53, ALogP 4.67, HBA 4, HBD 0, PSA 38.77, QED 0.71
Compound (SMILES): CCCCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: MVILLPGGFWBFSN-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 443.59, ALogP 5.29, HBA 2, HBD 1, PSA 64.04, QED 0.39
Compound (SMILES): Cc1cc(O)cc(C)c1CC(C)(N)C(=O)N[C@H](C)C(=O)NCCCc1ccccc1
InChIKey: HNFYQADDOMSAPD-QFADGXAASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibitory concentration was evaluated against mu opioid receptor by the displacement of tritiated DAMGO from rat brain membranes
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 411.55, ALogP 2.52, HBA 4, HBD 4, PSA 104.45, QED 0.48
Compound (SMILES): C[C@H](CCC(=O)N(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: NDGUBXOBXSPVHJ-LXVLQKCJSA-N
Target: Delta(24)-sterol reductase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15392
Assay: Inhibition of DHCR24-mediated cholesterol biosynthesis in human HL60 cells assessed as inhibition of 2-[13C]acetate incorporation into newly synthesized cholesterol after 24 hrs GC/MS analysis
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 401.64, ALogP 5.43, HBA 2, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): C=C[C@@H]1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N1C
InChIKey: ZFZUCSZEDBBENP-KLLDHOPQSA-N
Target: Gastricsin (SINGLE PROTEIN), Homo sapiens
UniProt: P20142
Assay: Inhibitory concentration against Gastricsin
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 664.85, ALogP 3.42, HBA 7, HBD 5, PSA 165.75, QED 0.19
Compound (SMILES): C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: INBGSXNNRGWLJU-ZHHJOTBYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human His6-tagged ROR gamma ligand binding domain (residues 262 to 507) expressed in Escherichia coli BL21 (DE3) cells assessed as increase in recruitment of coactivator peptide by AlphaScreen biochemical assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 402.66, ALogP 6.5, HBA 2, HBD 2, PSA 40.46, QED 0.52
Compound (SMILES): COc1cc2c(Oc3ccc(Nc4ccc(C(C)(C)C)cc4)cc3)ccnc2cc1OCCNCCO
InChIKey: VQCDZFWRGXFUMS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 501.63, ALogP 6.04, HBA 7, HBD 3, PSA 84.87, QED 0.22
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3C)CC1)C2
InChIKey: UXCHLNWWKFZKMW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using s-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured up to 3 mins by Ellman's method
Measurement: IC50 = 38100 nM (pChEMBL 4.420000076293945)
Descriptors: MW 393.53, ALogP 4.67, HBA 4, HBD 0, PSA 38.77, QED 0.71
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: CTWJUFPHDFLBEM-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 429.57, ALogP 5.07, HBA 2, HBD 1, PSA 64.04, QED 0.45
Compound (SMILES): O=C(c1ccccc1)c1ccc2[nH]cnc2c1
InChIKey: CGVCBANYMPJILL-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 222.25, ALogP 2.79, HBA 2, HBD 1, PSA 45.75, QED 0.68
Compound (SMILES): COc1c(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O
InChIKey: FHHSEFRSDKWJKJ-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 316.26, ALogP 2.29, HBA 7, HBD 4, PSA 120.36, QED 0.54
Compound (SMILES): O=C(Cc1cc[n+]([O-])cc1)N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1
InChIKey: UHGZCRVPTZSYOB-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of Ha-ras farnesylation in Ki-ras-transformed NIH3T3 cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 527.85, ALogP 3.71, HBA 4, HBD 0, PSA 63.38, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(CC[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: NWUBDNHNWKXCGR-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 491.64, ALogP 5.87, HBA 2, HBD 1, PSA 64.04, QED 0.29
Compound (SMILES): NC(=S)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: XZOKDXWQSCIKCM-JTFADIMSSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 325.35, ALogP -1.74, HBA 9, HBD 5, PSA 152.67, QED 0.41
Compound (SMILES): c1ccc(Nc2cccc3ccccc23)cc1
InChIKey: XQVWYOYUZDUNRW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 219.29, ALogP 4.58, HBA 1, HBD 1, PSA 12.03, QED 0.66
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@H](CNC(=O)CCC(=O)O)Cc1ccccc1
InChIKey: HAQJDPAHYIINDW-HXWIKMKJSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Cholecystokinin type B receptor binding assay performed on homogenized cerebral cortex from male mouse
Measurement: Ki = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 628.77, ALogP 4.73, HBA 5, HBD 5, PSA 149.62, QED 0.18
Compound (SMILES): CCC(C1=C(CCN(C)C)Cc2cc(Cl)ccc21)c1ccccn1
InChIKey: DDXKWKGIBLVYQU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M4 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 340.9, ALogP 5.19, HBA 2, HBD 0, PSA 16.13, QED 0.72
Compound (SMILES): CC(C1=C(CCN(C)C)Cc2cc(Cl)ccc21)c1ccccn1
InChIKey: RPUXCIYWJSVFFV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M4 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 326.87, ALogP 4.8, HBA 2, HBD 0, PSA 16.13, QED 0.78
Compound (SMILES): COc1ccc2c(c1)CC(CCN(C)C)=C2C(C)c1ccccn1
InChIKey: MRQZZXHSUJAGCV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M4 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 322.45, ALogP 4.16, HBA 3, HBD 0, PSA 25.36, QED 0.8
Compound (SMILES): CC(N/N=C(\S)N1CCN(c2ccccn2)CC1)c1nccc2ccccc12
InChIKey: KLYOLLLMOLFUSQ-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493187, AID493207]
Measurement: EC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 392.53, ALogP 3.3, HBA 5, HBD 2, PSA 56.65, QED 0.31
Compound (SMILES): CC(C1=C(CCN2CCCCC2)Cc2ccccc21)c1ccccn1
InChIKey: HCFXLIDWFGBUOO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M4 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 332.49, ALogP 5.07, HBA 2, HBD 0, PSA 16.13, QED 0.76
Compound (SMILES): Cc1ccc2c(c1)CC(CCN(C)C)=C2C(C)c1ccccn1
InChIKey: SEVOIKJSSMTXNE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M4 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 306.45, ALogP 4.46, HBA 2, HBD 0, PSA 16.13, QED 0.81
Compound (SMILES): CCN(CC)CCC1=C(C(C)c2ccccn2)c2ccccc2C1
InChIKey: SZXDNUASCUAYNA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M4 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 320.48, ALogP 4.93, HBA 2, HBD 0, PSA 16.13, QED 0.72
Compound (SMILES): CN(C)CCNC(=O)C1=C(Cc2ccncc2)c2ccccc2C1
InChIKey: OATWUYJMZFPPQE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M5 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 41686.94 nM (pChEMBL 4.380000114440918)
Descriptors: MW 321.42, ALogP 2.31, HBA 3, HBD 1, PSA 45.23, QED 0.89
Compound (SMILES): COc1ccc2c(c1)C(C(C)c1ccccn1)=C(CCN(C)C)C2
InChIKey: LILGWEMIANQXTF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M4 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 8511.38 nM (pChEMBL 5.070000171661377)
Descriptors: MW 322.45, ALogP 4.16, HBA 3, HBD 0, PSA 25.36, QED 0.8
Compound (SMILES): CC(C1=C(CCN(C)C)Cc2ccc(Cl)cc21)c1ccccn1
InChIKey: LQOJFNRTYZDTBR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M4 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 326.87, ALogP 4.8, HBA 2, HBD 0, PSA 16.13, QED 0.78
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2ccc(Cl)cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: NKXJTSZBOBZLTH-NRFANRHFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 418.88, ALogP 4.3, HBA 3, HBD 2, PSA 73.8, QED 0.67
Compound (SMILES): CSc1ccc2c(c1)C(C(C)c1ccccn1)=C(CCN(C)C)C2
InChIKey: SOZIYETWMOLCLB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M4 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 338.52, ALogP 4.87, HBA 3, HBD 0, PSA 16.13, QED 0.7
Compound (SMILES): CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nn12
InChIKey: AIVNVMRJLJHFCU-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5A
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 474.59, ALogP 1.68, HBA 8, HBD 1, PSA 112.9, QED 0.55
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)Nc2ccc(Cl)cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: NKXJTSZBOBZLTH-OAQYLSRUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 418.88, ALogP 4.3, HBA 3, HBD 2, PSA 73.8, QED 0.67
Compound (SMILES): Cc1cccc(C)c1C[C@H](NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: OJIZXSLNRWQEAY-CATITNMPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: In vitro biological activity by electrically induced smooth muscle contractions in mouse vas deferens (Opioid receptor delta 1); inhibitory concentration was evaluated
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 830.94, ALogP -1.39, HBA 11, HBD 10, PSA 295.61, QED 0.07
Compound (SMILES): N[C@H](Cn1oc(=O)[nH]c1=O)C(=O)O
InChIKey: ASNFTDCKZKHJSW-UWTATZPHSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 189.13, ALogP -2.46, HBA 6, HBD 3, PSA 131.32, QED 0.48
Compound (SMILES): CN(C)CCC1=C(Cc2cccnc2)c2ccccc2C1
InChIKey: JRAAJCZTZLYJSP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M4 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 278.4, ALogP 3.59, HBA 2, HBD 0, PSA 16.13, QED 0.83
Compound (SMILES): CN(C)CCC1=C(Cc2ccncc2)c2ccccc2C1
InChIKey: QLIVKGYZYOUCNK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M4 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 8317.64 nM (pChEMBL 5.079999923706055)
Descriptors: MW 278.4, ALogP 3.59, HBA 2, HBD 0, PSA 16.13, QED 0.83
Compound (SMILES): CN(C)CCC1=C(C(C)(C)c2ccccn2)c2ccccc2C1
InChIKey: MPVIJPUSNDEBBO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M4 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 306.45, ALogP 4.32, HBA 2, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): CCC(C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1
InChIKey: RCPNNLKDMRCWCD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M4 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 306.45, ALogP 4.54, HBA 2, HBD 0, PSA 16.13, QED 0.78
Compound (SMILES): CC(C1=C(CCCN(C)C)Cc2ccccc21)c1ccccn1
InChIKey: GWWHCPBYLSKMJU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M4 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 306.45, ALogP 4.54, HBA 2, HBD 0, PSA 16.13, QED 0.78
Compound (SMILES): CC(C1=C(CN(C)C)Cc2ccccc21)c1ccccn1
InChIKey: DMQAXIJUTYJHIV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M4 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 278.4, ALogP 3.76, HBA 2, HBD 0, PSA 16.13, QED 0.85
Compound (SMILES): CN(C)CCC1=C(Cc2ccccn2)c2ccccc2C1
InChIKey: APFCQQCNJNTQPE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M4 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 278.4, ALogP 3.59, HBA 2, HBD 0, PSA 16.13, QED 0.83
Compound (SMILES): C[n+]1c2cc(N)ccc2cc2ccc(N)cc21.[Cl-]
InChIKey: KKAJSJJFBSOMGS-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 224.29, ALogP 1.98, HBA 2, HBD 2, PSA 55.92, QED 0.35
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)[n+]1CCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: NVLWOAFOUKBJCA-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 367.49, ALogP 3.15, HBA 2, HBD 1, PSA 64.04, QED 0.7
Compound (SMILES): O=C(O)[C@@H]1C[C@@H](O)CN1
InChIKey: PMMYEEVYMWASQN-DMTCNVIQSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 131.13, ALogP -1.21, HBA 3, HBD 3, PSA 69.56, QED 0.42
Compound (SMILES): Cc1cc(C)[n+](-c2ccc(S(N)(=O)=O)cc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: AJBZTFFKRXFWJS-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 277.37, ALogP 1.54, HBA 2, HBD 1, PSA 64.04, QED 0.85
Compound (SMILES): c1ccc(CCc2nc3ccccc3[nH]2)cc1
InChIKey: BMLOBNVUJHKONU-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 222.29, ALogP 3.35, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): O=C1N(Cc2ccc(CO)cc2)[C@H](COc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COc2ccccc2)N1Cc1ccc(CO)cc1
InChIKey: AHMPQPOFMWFJEZ-WZJLIZBTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition concentration against HIV-1 protease
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 598.7, ALogP 3.73, HBA 7, HBD 4, PSA 122.93, QED 0.2
Compound (SMILES): CN1c2ccccc2C(c2ccccc2F)=NCC1CNC(=O)c1ccsc1
InChIKey: NPGABYHTDVGGJK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against Opioid receptor mu 1 using [3H]-DAMGO as radioligand in guinea pig brain
Measurement: Ki = 1.93 nM (pChEMBL 8.710000038146973)
Descriptors: MW 393.49, ALogP 3.97, HBA 4, HBD 1, PSA 44.7, QED 0.73
Compound (SMILES): COc1cc2c(Nc3c(Cl)ccc4c3OCO4)ncnc2cc1OCCCN1CCCCC1
InChIKey: QHIMVPIOWKYPSO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of Vascular endothelial growth factor receptor 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 470.96, ALogP 5.02, HBA 8, HBD 1, PSA 77.97, QED 0.46
Compound (SMILES): Cc1ccc(OCc2nc3ccccc3[nH]2)cc1
InChIKey: NSQSYMQZJMZXRY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 238.29, ALogP 3.45, HBA 2, HBD 1, PSA 37.91, QED 0.76
Compound (SMILES): COc1cc2c(Nc3c(Cl)ccc4c3OCO4)ncnc2cc1OCC1CCN(C)CC1
InChIKey: UYKYCBACTCRLLP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of Vascular endothelial growth factor receptor 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 456.93, ALogP 4.48, HBA 8, HBD 1, PSA 77.97, QED 0.58
Compound (SMILES): COC(=O)[C@@H]1[C@H]2CCC(C[C@H]1OC(=O)c1ccccc1)N2C
InChIKey: ZPUCINDJVBIVPJ-KBUZWXASSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]GBR-12935 binding to the dopamine transporter.
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): CN(C)CCNC(=O)C1=C(Cc2cccnc2)c2ccccc2C1
InChIKey: ZFMAFQYIPBPWQJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M4 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 46773.51 nM (pChEMBL 4.329999923706055)
Descriptors: MW 321.42, ALogP 2.31, HBA 3, HBD 1, PSA 45.23, QED 0.89
Compound (SMILES): CN(C)CCOC(=O)C1=C(Cc2cccnc2)c2ccccc2C1
InChIKey: SIOXJKJAYRUERS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M4 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 322.41, ALogP 2.74, HBA 4, HBD 0, PSA 42.43, QED 0.77
Compound (SMILES): N/C(S)=N/CCC[C@@H](N)C(=O)O
InChIKey: BKGWACHYAMTLAF-SCSAIBSYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 191.26, ALogP -0.58, HBA 3, HBD 4, PSA 101.7, QED 0.2
Compound (SMILES): Clc1ccc(OCc2nc3ccccc3[nH]2)cc1
InChIKey: ITCRYYSSWFKZJM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 258.71, ALogP 3.8, HBA 2, HBD 1, PSA 37.91, QED 0.78
Compound (SMILES): Brc1ccc(OCc2nc3ccccc3[nH]2)cc1
InChIKey: KPGHQWQRRIVWLW-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 303.16, ALogP 3.9, HBA 2, HBD 1, PSA 37.91, QED 0.8
Compound (SMILES): C=C[C@H]1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N1C
InChIKey: ZFZUCSZEDBBENP-HPMAGDRPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro renin inhibition was measured at pH 7.4 by using purified human kidney renin assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 664.85, ALogP 3.42, HBA 7, HBD 5, PSA 165.75, QED 0.19