lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCN(C)C(=O)N1CCc2cc(S(=O)(=O)Nc3ccccc3)ccc21
InChIKey: LUBDEAGTLSVIAU-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro binding affinity towards cloned human beta-1 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 443.61, ALogP 5.26, HBA 3, HBD 1, PSA 69.72, QED 0.51
Compound (SMILES): CCCCCCCCc1csc(Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)n1
InChIKey: KETXQKATKDHLAH-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro binding affinity towards cloned human beta-1 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 443.64, ALogP 6.59, HBA 5, HBD 2, PSA 71.09, QED 0.31
Compound (SMILES): N[C@@H](CS)CNc1ccc(-c2ccccc2)cc1
InChIKey: LTTNTQLMUPSHOL-CQSZACIVSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: In vitro inhibition of Geranylgeranyl transferase type I
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 258.39, ALogP 3.02, HBA 3, HBD 3, PSA 38.05, QED 0.72
Compound (SMILES): Cc1c[nH]c(=O)n(CCCN2CCN(c3ccccc3OCC(F)(F)F)CC2)c1=O
InChIKey: RCOBWVAGWYRNHZ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 426.44, ALogP 2, HBA 6, HBD 1, PSA 70.57, QED 0.73
Compound (SMILES): COc1cc(NC[C@@H](N)CS)ccc1-c1cccc(C(=O)O)c1
InChIKey: IXIKCENTAPEJEA-CYBMUJFWSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: In vitro inhibition of Geranylgeranyl transferase type I
Measurement: IC50 = 43600 nM (pChEMBL 4.360000133514404)
Descriptors: MW 332.43, ALogP 2.73, HBA 5, HBD 4, PSA 84.58, QED 0.59
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)O)cc3)[nH]c2n(CCC)c1=S
InChIKey: JHVFLPCAJIBEML-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [125I]AB-MECA from membranes of CHO cells stably transfected with the rat adenosine A3 receptor cDNA
Measurement: Ki = 6770 nM (pChEMBL 5.170000076293945)
Descriptors: MW 402.48, ALogP 3.21, HBA 7, HBD 2, PSA 102.14, QED 0.56
Compound (SMILES): Cc1cccc(-c2ccc(NC[C@@H](N)CS)cc2)c1
InChIKey: NLKGJZMAJPDFMS-OAHLLOKOSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: In vitro inhibition of Geranylgeranyl transferase type I
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 272.42, ALogP 3.33, HBA 3, HBD 3, PSA 38.05, QED 0.73
Compound (SMILES): CCCCCCCCc1cnc(N2CCc3cc(S(=O)(=O)Nc4ccccc4)ccc32)o1
InChIKey: DFFJRFOVPUGAIZ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro binding affinity towards cloned human beta-1 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 453.61, ALogP 6.07, HBA 5, HBD 1, PSA 75.44, QED 0.36
Compound (SMILES): O=S(=O)(Nc1ccccc1)c1ccc2c(c1)CCN2c1cccc(CCCC2CCCC2)c1
InChIKey: NSZJGTWPTVGGMS-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro binding affinity towards cloned human beta-1 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 460.64, ALogP 6.69, HBA 3, HBD 1, PSA 49.41, QED 0.41
Compound (SMILES): CCCCCCCCc1cccc(N2CCc3cc(S(=O)(=O)Nc4ccccc4)ccc32)c1
InChIKey: QHOIUYGROPIQLD-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro binding affinity towards cloned human beta-1 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 462.66, ALogP 7.08, HBA 3, HBD 1, PSA 49.41, QED 0.31
Compound (SMILES): OCCc1ccc(O)cc1
InChIKey: YCCILVSKPBXVIP-UHFFFAOYSA-N
Target: PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96878
Assay: Inhibition of Mycobacterium tuberculosis recombinant Rv3273 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 138.17, ALogP 0.93, HBA 2, HBD 2, PSA 40.46, QED 0.64
Compound (SMILES): C[C@H]1[C@H]2Cc3cc4sc(N)nc4cc3[C@]1(C)CCN2CC1CC1
InChIKey: RHBKARCWDMDZOJ-YARKZXGKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]naltrindole binding to opioid receptor delta 1 of Chinese hamster ovary membrane
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 327.5, ALogP 3.81, HBA 4, HBD 1, PSA 42.15, QED 0.91
Compound (SMILES): Nc1nc2cc3c(cc2s1)C(=O)[C@@H]1C2CCCC[C@]32CCN1CC1CCC1
InChIKey: TWEQNWYNTADICN-ORDHDVHWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]naltrindole binding to opioid receptor delta 1 of Chinese hamster ovary membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 381.55, ALogP 4.38, HBA 5, HBD 1, PSA 59.22, QED 0.84
Compound (SMILES): CCCCCCc1ccc(N2CCc3cc(S(=O)(=O)Nc4ccccc4)ccc32)nc1
InChIKey: KZUJCSPPJKPBDV-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro binding affinity towards cloned human beta-1 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 435.59, ALogP 5.7, HBA 4, HBD 1, PSA 62.3, QED 0.44
Compound (SMILES): CCCCCCc1cccc(N2CCc3cc(S(=O)(=O)Nc4ccccc4)ccc32)c1
InChIKey: QOXWNWQGQNMZLR-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro binding affinity towards cloned human beta-1 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 434.61, ALogP 6.3, HBA 3, HBD 1, PSA 49.41, QED 0.4
Compound (SMILES): O=S(=O)(Nc1ccccc1)c1ccc2c(c1)CCN2c1cccc(CCCC2CCCC2)n1
InChIKey: KJBYOLPMFLIWTF-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro binding affinity towards cloned human beta-1 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 461.63, ALogP 6.09, HBA 4, HBD 1, PSA 62.3, QED 0.44
Compound (SMILES): CCCCCCCCc1cccc(N2CCc3cc(S(=O)(=O)Nc4ccccc4)ccc32)n1
InChIKey: MFYRCDPCSJZMAX-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro binding affinity towards cloned human beta-1 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 463.65, ALogP 6.48, HBA 4, HBD 1, PSA 62.3, QED 0.33
Compound (SMILES): CCCCCCc1cccc(N2CCc3cc(S(=O)(=O)Nc4ccccc4)ccc32)n1
InChIKey: WBTMIQSFAXDMPJ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro binding affinity towards cloned human beta-1 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 435.59, ALogP 5.7, HBA 4, HBD 1, PSA 62.3, QED 0.44
Compound (SMILES): CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1
InChIKey: HYWYRSMBCFDLJT-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 308.31, ALogP 2.76, HBA 5, HBD 1, PSA 98.54, QED 0.68
Compound (SMILES): COC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: MWZPENIJLUWBSY-VIFPVBQESA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 195.22, ALogP 0.43, HBA 4, HBD 2, PSA 72.55, QED 0.69
Compound (SMILES): CCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](CCS(C)(=O)=O)C(=O)O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: FSNNWMONNMKYTQ-UXMRNZNESA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibitory activity tested against T-cell Protein tyrosine phosphatase 2 (TCPTP)
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 704.75, ALogP 1.03, HBA 9, HBD 6, PSA 253.65, QED 0.09
Compound (SMILES): CCSCC[C@H](NC(=O)CCCCNC(=O)C(Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c(CC)c1)NC(C)=O)C(=O)O
InChIKey: FHVZPHJYSOAMGV-SKCDSABHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibitory activity tested against T-cell Protein tyrosine phosphatase 2 (TCPTP)
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 686.78, ALogP 2.74, HBA 8, HBD 6, PSA 219.51, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)C(=O)N[C@@H](CCSC)C(=O)O
InChIKey: WGRDTCQSCXOTES-YTFOTSKYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibitory activity against bovine type-1 geranylgeranyl transferase.
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 464.65, ALogP 0.24, HBA 7, HBD 6, PSA 150.62, QED 0.2
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIKey: IHZVFZOUXUNSPQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 308.27, ALogP 2.34, HBA 6, HBD 0, PSA 120.42, QED 0.63
Compound (SMILES): COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIKey: JFACETXYABVHFD-WXPPGMDDSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of Interleukin-1beta-converting enzyme (unknown origin)
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 464.65, ALogP 6.79, HBA 4, HBD 1, PSA 63.6, QED 0.43
Compound (SMILES): NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)C[C@@H](c2ccc(CP(=O)(O)O)cc2)/C=C/C[C@@H](Cc2cccc3ccccc23)CNC1=O
InChIKey: RHYFMOCFCFUTNH-GZNVFMSSSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Growth factor receptor bound protein 2 SH2 domain in extracellular binding assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 688.76, ALogP 4.11, HBA 5, HBD 6, PSA 187.92, QED 0.16
Compound (SMILES): NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@H](Cc2ccc(CP(=O)(O)O)cc2)NC(=O)C(=O)O)CCCCC1)C(=O)NCCCc1cccc2ccccc12
InChIKey: LBUZYNYSEBMSDQ-VMPREFPWSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: In vitro Growth factor receptor bound protein 2-binding affinity in ELISA method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 737.75, ALogP 1.56, HBA 7, HBD 8, PSA 254.32, QED 0.06
Compound (SMILES): C[C@@H](n1cnc2cc(Cl)ccc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIKey: UHIXWHUVLCAJQL-MPBGBICISA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Inhibition of Trypanosoma cruzi Sterol 14-alpha demethylase
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 431.83, ALogP 3.07, HBA 7, HBD 1, PSA 85.83, QED 0.52
Compound (SMILES): CCC(c1ccccc1)c1c(O)c2c(oc1=O)CCCCC2
InChIKey: YKJXQZGJGDTEOC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity towards HIV protease was determined
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 298.38, ALogP 4.16, HBA 3, HBD 1, PSA 50.44, QED 0.87
Compound (SMILES): COc1ccc2c(c1)CCN([C@H]1CC[C@H](c3c[nH]c4ccc(C#N)cc43)CC1)C2
InChIKey: OZUHPVAODZNQKI-XGAFWQRZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells
Measurement: Ki = 73.7 nM (pChEMBL 7.130000114440918)
Descriptors: MW 385.51, ALogP 5.13, HBA 3, HBD 1, PSA 52.05, QED 0.68
Compound (SMILES): Cc1cc(Br)cc(S(=O)(=O)c2cccc(N)c2C#N)c1
InChIKey: MRFNXYCMJVBPGQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 2999.16 nM (pChEMBL 5.519999980926514)
Descriptors: MW 351.23, ALogP 3.04, HBA 4, HBD 1, PSA 83.95, QED 0.84
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(O)c(O)c12
InChIKey: JVXZRQGOGOXCEC-UHFFFAOYSA-N
Target: Sialidase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3R4
Assay: Inhibition of human Neu2 assessed as MuNANA substrate hydrolysis in presence of 0.1% Triton X-100 by discontinuous fluorimetric assay
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.51
Compound (SMILES): FC(F)(F)C(Cl)Br
InChIKey: BCQZXOMGPXTTIC-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 197.38, ALogP 2.51, HBA 0, HBD 0, PSA 0, QED 0.52
Compound (SMILES): COc1ccc2c(c1)CCN([C@H]1CC[C@@H](c3c[nH]c4ccc(C#N)cc43)CC1)C2
InChIKey: OZUHPVAODZNQKI-RVWIWJKTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 385.51, ALogP 5.13, HBA 3, HBD 1, PSA 52.05, QED 0.68
Compound (SMILES): CCCCCC/N=c1\ccn(Cc2ccc(OC)cc2)c2cc(Cl)ccc12
InChIKey: VDAFVZGWQWRKRX-YYDJUVGSSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of outward potassium currents (IKn) in human T-lymphocyte N-type potassium channels.
Measurement: IC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 382.94, ALogP 5.83, HBA 3, HBD 0, PSA 26.52, QED 0.45
Compound (SMILES): CN(CCC1CCN(Cc2ccccc2)CC1)C(=O)c1ccc(S(=O)(=O)Cc2ccccc2)cc1
InChIKey: PHAJWHZJGVUZRT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against mouse brain Acetylcholinesterase
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 490.67, ALogP 5.03, HBA 4, HBD 0, PSA 57.69, QED 0.42
Compound (SMILES): CCc1cc(CC(NC(C)=O)C(=O)NCc2ccc([N+](=O)[O-])cc2)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: WHXGPRFBRYTMKY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibitory activity tested against T-cell Protein tyrosine phosphatase 2 (TCPTP)
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 576.56, ALogP 2.97, HBA 7, HBD 4, PSA 196.25, QED 0.15
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@@H](C)C(=O)C[C@]3(C)CC[C@]12C
InChIKey: WSTYNZDAOAEEKG-GWJSGULQSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of 3C-like protease of SARS coronavirus assessed as concentration of FRET peptide for 60 mins by dixon plot
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 420.59, ALogP 6.42, HBA 3, HBD 1, PSA 54.37, QED 0.49
Compound (SMILES): CCCCCC/N=c1\ccn(Cc2ccccc2)c2ccc(OC)cc12
InChIKey: AKTUPZSAOZHNRV-ZNTNEXAZSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of outward potassium currents (IKn) in human T-lymphocyte N-type potassium channels.
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 348.49, ALogP 5.18, HBA 3, HBD 0, PSA 26.52, QED 0.52
Compound (SMILES): O=C(O)CCCCCCCCCCCO
InChIKey: ZDHCZVWCTKTBRY-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at N-terminal FLAG-tagged/C-terminal eYFP-fused human FFA4 receptor expressed in HEK293T cells assessed as induction of beta-arrestin-2 recruitment after 5 mins by BRET assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 216.32, ALogP 2.96, HBA 2, HBD 2, PSA 57.53, QED 0.52
Compound (SMILES): N#Cc1ccc2[nH]cc([C@H]3CC[C@@H](N4CCc5ccccc5C4)CC3)c2c1
InChIKey: LOEPSYRVNXADMM-TYKWCNGQSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells
Measurement: Ki = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 355.49, ALogP 5.12, HBA 2, HBD 1, PSA 42.82, QED 0.69
Compound (SMILES): C=CCN1CCC2c3cc(O)ccc3CC23C(C)C13
InChIKey: OREYTIGFJNSZAM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity for sigma receptor was evaluated by the inhibitory effect on [3H]DTG to rat whole brain membranes (low)
Measurement: IC50 = 8940 nM (pChEMBL 5.050000190734863)
Descriptors: MW 255.36, ALogP 2.93, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): CCc1cc(CC(NC(C)=O)C(=O)NCc2ccc(Cl)cc2)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: YARPRBODHCWFAE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibitory activity tested against T-cell Protein tyrosine phosphatase 2 (TCPTP)
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 566.01, ALogP 3.71, HBA 5, HBD 4, PSA 153.11, QED 0.27
Compound (SMILES): CCc1cc(CC(NC(C)=O)C(=O)NCc2ccc(OC)cc2)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: BDYPBMLRCYCFPU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibitory activity tested against T-cell Protein tyrosine phosphatase 2 (TCPTP)
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 561.59, ALogP 3.07, HBA 6, HBD 4, PSA 162.34, QED 0.26
Compound (SMILES): O=c1cc(Cc2ccc(O)c(O)c2)oc2cc(O)ccc12
InChIKey: AERADEZJMNEWMZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: The compound was tested for Inhibitory effect against ALR1 in bovine kidneys
Measurement: IC50 = 13230 nM (pChEMBL 4.880000114440918)
Descriptors: MW 284.27, ALogP 2.5, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): CCC(c1ccccc1)c1c(O)c2c(oc1=O)CCCC2
InChIKey: NDZGQQWWTOUSKJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity towards HIV protease was determined
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 284.35, ALogP 3.77, HBA 3, HBD 1, PSA 50.44, QED 0.93
Compound (SMILES): N#Cc1ccc2[nH]cc([C@H]3CC[C@H](N4CCc5ccccc5C4)CC3)c2c1
InChIKey: LOEPSYRVNXADMM-XUTJKUGGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells
Measurement: Ki = 90.7 nM (pChEMBL 7.039999961853027)
Descriptors: MW 355.49, ALogP 5.12, HBA 2, HBD 1, PSA 42.82, QED 0.69
Compound (SMILES): CCCCCC/N=c1\ccn(Cc2ccccc2)c2ccccc12
InChIKey: GRLRXFAGAKMYSQ-XTQSDGFTSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of outward potassium currents (IKn) in human T-lymphocyte N-type potassium channels.
Measurement: IC50 = 1053 nM (pChEMBL 5.980000019073486)
Descriptors: MW 318.46, ALogP 5.17, HBA 2, HBD 0, PSA 17.29, QED 0.53
Compound (SMILES): C/C(=C\COc1ccc2ccc(=O)oc2c1)C1=CC(=O)C(C)(C)O1
InChIKey: OUTLLBZGJYDUQE-XYOKQWHBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibitory potency against Monoamine oxidase B
Measurement: IC50 = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 326.35, ALogP 3.38, HBA 5, HBD 0, PSA 65.74, QED 0.81
Compound (SMILES): CCCCCC/N=c1\ccn(Cc2ccc(Cl)c(Cl)c2)c2cc(Cl)ccc12
InChIKey: CUANNXXZFGNFRJ-YYADALCUSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of outward potassium currents (IKn) in human T-lymphocyte N-type potassium channels.
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 421.8, ALogP 7.13, HBA 2, HBD 0, PSA 17.29, QED 0.36
Compound (SMILES): CCCCC/N=c1\ccn(Cc2ccc(Cl)cc2)c2ccc(C(F)(F)F)cc12
InChIKey: ZOQHKIPOOCRHPY-NHFJDJAPSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of outward potassium currents (IKn) in human T-lymphocyte N-type potassium channels.
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 406.88, ALogP 6.45, HBA 2, HBD 0, PSA 17.29, QED 0.42
Compound (SMILES): CCOc1ccc2c(c1)c(-c1ccc3c(c1)OCO3)c(C(=O)O)c(=O)n2Cc1ccccc1OC
InChIKey: RXPUBDXFISMVEU-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET1 binding to porcine kidney inner medulla membranes
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 473.48, ALogP 4.55, HBA 7, HBD 1, PSA 96.22, QED 0.42
Compound (SMILES): O=C1Nc2ccccc2C1(c1ccccc1)c1ccccc1
InChIKey: KLAWNELUVVBFGB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 285.35, ALogP 3.97, HBA 1, HBD 1, PSA 29.1, QED 0.76
Compound (SMILES): COc1ccccc1Cn1c(=O)c(C(=O)O)c(-c2ccc3c(c2)OCO3)c2ccccc21
InChIKey: AFIJWQFQSLIFMC-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET1 binding to porcine kidney inner medulla membranes
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 429.43, ALogP 4.15, HBA 6, HBD 1, PSA 86.99, QED 0.51
Compound (SMILES): CCOc1ccc2c(c1)c(-c1ccc(OC)cc1OC)c(C(=O)O)c(=O)n2Cc1ccccc1OC
InChIKey: OBDYUWQKVMPPJI-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET1 binding to porcine kidney inner medulla membranes
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 489.52, ALogP 4.84, HBA 7, HBD 1, PSA 96.22, QED 0.36
Compound (SMILES): CCOc1ccc2c(c1)c(-c1ccc(OC)cc1)c(C(=O)O)c(=O)n2Cc1cc(OC)ccc1OC
InChIKey: ISVPBNDGLYUPNV-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET1 binding to porcine kidney inner medulla membranes
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 489.52, ALogP 4.84, HBA 7, HBD 1, PSA 96.22, QED 0.36
Compound (SMILES): COc1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O
InChIKey: IHFBPDAQLQOCBX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q03114
Assay: Inhibition of rat fetal brain CDK5 assessed as phosphorylated histone H1 levels by immuno-precipitation
Measurement: EC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 300.27, ALogP 2.59, HBA 6, HBD 3, PSA 100.13, QED 0.67
Compound (SMILES): COc1ccc(-c2cc(=O)c3cc(Cl)ccc3o2)cc1
InChIKey: YJKSRWNNPFNRAH-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 expressed in HEK293 cells by whole cell patch clamp method
Measurement: IC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 286.71, ALogP 4.12, HBA 3, HBD 0, PSA 39.44, QED 0.71
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1F
InChIKey: FHIDNBAQOFJWCA-UAKXSSHOSA-N
Target: Hemoglobin subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P68871
Assay: PUBCHEM_BIOASSAY: Confirmation and Secondary Assays for Modulators of Hemoglobin Beta Chain Splicing at IVS2 654 and 705 loci. (Class of assay: confirmatory) [Related pubchem assays: 910, 931, 925, 930 ]
Measurement: Potency = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 262.19, ALogP -2.71, HBA 7, HBD 4, PSA 124.78, QED 0.46
Compound (SMILES): COc1cccc(C(=O)NC(C)(C)C(=O)c2cc(C)cc(C)c2)c1C
InChIKey: AFSVPYPCRAVDNX-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Choristoneura fumiferana
UniProt: O77240
Assay: Dose affording 50% of maximum transactivation for ecdysone receptor from Choristoneura fumiferana (CfEcR) and a luciferase reporter gene in CHO cells
Measurement: EC50 = 41950 nM (pChEMBL 4.380000114440918)
Descriptors: MW 339.44, ALogP 4.01, HBA 3, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): CCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)N[C@H](C(=O)O)C(C)CC)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: PKLOTZYRQCNNNX-IBQGQNJCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibitory activity tested against T-cell Protein tyrosine phosphatase 2 (TCPTP)
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 654.72, ALogP 2.65, HBA 7, HBD 6, PSA 219.51, QED 0.11
Compound (SMILES): CCOc1ccc2c(c1)c(-c1ccc(OC)cc1)c(C(=O)O)c(=O)n2Cc1ccccc1OC
InChIKey: XQVMVHSBHVLNBX-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET1 binding to porcine kidney inner medulla membranes
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 459.5, ALogP 4.83, HBA 6, HBD 1, PSA 86.99, QED 0.41
Compound (SMILES): CN(CCC1CCN(Cc2ccccc2)CC1)C(=O)c1ccccc1
InChIKey: XWAFYFQOGKPZHP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 336.48, ALogP 4.06, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): COc1ccccc1Cn1c(=O)c(C(=O)O)c(-c2ccc3c(c2)OCO3)c2c(OC)c(OC)ccc21
InChIKey: QVSJREVIYZIYAS-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET1 binding to porcine kidney inner medulla membranes
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 489.48, ALogP 4.17, HBA 8, HBD 1, PSA 105.45, QED 0.41
Compound (SMILES): COc1ccccc1Cn1c(=O)c(CC(=O)O)c(-c2ccc3c(c2)OCO3)c2ccccc21
InChIKey: AKHRQANJSKGZGG-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET1 binding to porcine kidney inner medulla membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.45, ALogP 4.08, HBA 6, HBD 1, PSA 86.99, QED 0.48
Compound (SMILES): CCCCC/N=c1\ccn(-c2ccc3ccccc3c2)c2cc(Cl)ccc12
InChIKey: JPBDDULRFYNDQM-WNAAXNPUSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of outward potassium currents (IKn) in human T-lymphocyte N-type potassium channels.
Measurement: IC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 374.92, ALogP 6.53, HBA 2, HBD 0, PSA 17.29, QED 0.35
Compound (SMILES): CCCCC/N=c1\ccn(-c2cccc3ccccc23)c2cc(Cl)ccc12
InChIKey: BNTYFWBWPRBKJF-XTCLZLMSSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of outward potassium currents (IKn) in human T-lymphocyte N-type potassium channels.
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 374.92, ALogP 6.53, HBA 2, HBD 0, PSA 17.29, QED 0.35
Compound (SMILES): O=C(O)c1c(-c2ccc3c(c2)OCO3)c2ccccc2n(Cc2ccccc2)c1=O
InChIKey: IHOHLVAWAOKHJX-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET1 binding to porcine kidney inner medulla membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.4, ALogP 4.14, HBA 5, HBD 1, PSA 77.76, QED 0.56
Compound (SMILES): COc1cccc(Cn2c(=O)c(C(=O)O)c(-c3ccc4c(c3)OCO4)c3ccccc32)c1
InChIKey: SOXZAICJOLHKHU-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET1 binding to porcine kidney inner medulla membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.43, ALogP 4.15, HBA 6, HBD 1, PSA 86.99, QED 0.51
Compound (SMILES): Oc1ccc2c3c1O[C@H]1Cc4c([nH]c5ccccc45)[C@H]4[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: HQLZRENSDIGHBJ-YDOBTQPPSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity against delta-opioid receptor in guinea pig brain membranes
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 398.51, ALogP 4.25, HBA 3, HBD 2, PSA 48.49, QED 0.68
Compound (SMILES): CCc1ccc2c(c1)c(-c1ccc3c(c1)OCO3)c(C(=O)O)c(=O)n2Cc1ccccc1OC
InChIKey: ITGNQPBOEOUOFL-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET1 binding to porcine kidney inner medulla membranes
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 457.48, ALogP 4.71, HBA 6, HBD 1, PSA 86.99, QED 0.45
Compound (SMILES): Nc1ncnc2c1ccc1ncn(C3COC(COP(=O)([O-])[O-])C3)c12.[Na+].[Na+]
InChIKey: SUEDLKYKYKITOF-UHFFFAOYSA-L
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV integrase in the 3' processing step
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 365.29, ALogP 1, HBA 8, HBD 3, PSA 145.61, QED 0.58
Compound (SMILES): Clc1ccc(C/N=c2\ccn(Cc3ccccc3Cl)c3cc(Cl)ccc23)c(Cl)c1
InChIKey: OYBSFWKFFFMNHU-XAYXJRQQSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of outward potassium currents (IKn) in human T-lymphocyte N-type potassium channels.
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 462.21, ALogP 7.4, HBA 2, HBD 0, PSA 17.29, QED 0.3
Compound (SMILES): OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
InChIKey: IZEKFCXSFNUWAM-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of phosphodiesterase 2 (PDE2) from porcine platelets, range 2.54-4.14
Measurement: IC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 504.64, ALogP -0.02, HBA 12, HBD 4, PSA 145.44, QED 0.31
Compound (SMILES): CCCCCCNc1cc[n+](C)c2c(-c3ccccc3)cccc12.CS(=O)(=O)[O-]
InChIKey: FYXYLHQVXSSBSL-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of outward potassium currents (IKn) in human T-lymphocyte N-type potassium channels.
Measurement: IC50 = 602 nM (pChEMBL 6.21999979019165)
Descriptors: MW 319.47, ALogP 5.32, HBA 1, HBD 1, PSA 15.91, QED 0.46
Compound (SMILES): CCC(c1ccccc1)c1c(O)c2c(oc1=O)CCC2
InChIKey: XFVQMELXVQZLOP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity towards HIV protease was determined
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 270.33, ALogP 3.38, HBA 3, HBD 1, PSA 50.44, QED 0.93
Compound (SMILES): CCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)N[C@H](CCSC)C(=O)O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: JYWLVKREVMTEJA-MIHMCVIASA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibitory activity tested against T-cell Protein tyrosine phosphatase 2 (TCPTP)
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 672.76, ALogP 2.35, HBA 8, HBD 6, PSA 219.51, QED 0.1
Compound (SMILES): CCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](CCSC)C(=O)OC)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: UMSOBSQPENLMAP-SKCDSABHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibitory activity tested against T-cell Protein tyrosine phosphatase 2 (TCPTP)
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 686.78, ALogP 2.44, HBA 9, HBD 5, PSA 208.51, QED 0.09
Compound (SMILES): CNCCC(Oc1ccccc1C)c1ccccc1
InChIKey: VHGCDTVCOLNTBX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 255.36, ALogP 3.72, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): O=C(O)c1c(-c2ccc3c(c2)OCO3)c2ccccc2n(Cc2ccc3c(c2)OCO3)c1=O
InChIKey: OSBLNXUUIIXGRY-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET1 binding to porcine kidney inner medulla membranes
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 443.41, ALogP 3.87, HBA 7, HBD 1, PSA 96.22, QED 0.51
Compound (SMILES): COc1ccc(Cn2c(=O)c(C(=O)O)c(-c3ccc4c(c3)OCO4)c3ccccc32)cc1
InChIKey: LGCDNSAAMULKRW-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET1 binding to porcine kidney inner medulla membranes
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 429.43, ALogP 4.15, HBA 6, HBD 1, PSA 86.99, QED 0.51
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]12C
InChIKey: KQJSQWZMSAGSHN-JJWQIEBTSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of 3C-like protease of SARS coronavirus assessed as concentration of FRET peptide for 60 mins by dixon plot
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 450.62, ALogP 6.7, HBA 3, HBD 2, PSA 74.6, QED 0.47
Compound (SMILES): CCCCCC/N=c1\ccn(Cc2ccccc2)c2cc(Cl)ccc12
InChIKey: WIXOVCHGCCZODL-DARPEHSRSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of outward potassium currents (IKn) in human T-lymphocyte N-type potassium channels.
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 352.91, ALogP 5.82, HBA 2, HBD 0, PSA 17.29, QED 0.48
Compound (SMILES): COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: QODRKUNYZZPWLY-IADCTJSHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VLA-4 binding in Jurkat cells in the presence of Mg2+
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 621.54, ALogP 5.03, HBA 6, HBD 2, PSA 122.24, QED 0.33
Compound (SMILES): O=C(NCCC1CCN(Cc2ccccc2)CC1)c1ccccc1
InChIKey: LDOQXEUJTAHDNS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 322.45, ALogP 3.72, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): CN(C(=O)c1ccc(Cl)c(Cl)c1)[C@@H]1Cc2ccccc2C[C@H]1N1CCCC1
InChIKey: GMXYALWRCZHEEM-NHCUHLMSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity against opioid receptor kappa using [3H]U-69,593 as a radioligand
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 403.35, ALogP 4.7, HBA 2, HBD 0, PSA 23.55, QED 0.74
Compound (SMILES): CN(C)[C@@H]1CCc2ccccc2[C@H]1N(C)C(=O)c1ccc(Cl)c(Cl)c1
InChIKey: QKHGKUVAPSBZHI-RTBURBONSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity against opioid receptor kappa using [3H]U-69,593 as a radioligand
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 377.32, ALogP 4.68, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): C[C@H]1[C@H]2Cc3cc4sc(N)nc4cc3[C@]1(C)CCN2CC1CCC1
InChIKey: DARNEFFTPDYZKR-LCIZUOBNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]naltrindole binding to opioid receptor delta 1 of Chinese hamster ovary membrane
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 341.52, ALogP 4.2, HBA 4, HBD 1, PSA 42.15, QED 0.89
Compound (SMILES): CCCC/N=c1\ccn(Cc2ccccc2)c2cc(Cl)ccc12
InChIKey: ATOFJTLVKIOJEF-ZBJSNUHESA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of outward potassium currents (IKn) in human T-lymphocyte N-type potassium channels.
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 324.86, ALogP 5.04, HBA 2, HBD 0, PSA 17.29, QED 0.58
Compound (SMILES): CCCCCCC/N=c1\ccn(Cc2ccccc2)c2cc(Cl)ccc12
InChIKey: RBWFLERLKXGCJS-YYDJUVGSSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of outward potassium currents (IKn) in human T-lymphocyte N-type potassium channels.
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 366.94, ALogP 6.21, HBA 2, HBD 0, PSA 17.29, QED 0.42
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2cc(O)ccc12
InChIKey: LCAWNFIFMLXZPQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): Clc1ccc([C@H]2C[C@@H]3CC[C@H]2N3)cn1
InChIKey: NLPRAJRHRHZCQQ-IVZWLZJFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity to alpha4beta2 nACh receptor (unknown origin) expressed in Xenopus oocytes
Measurement: Kd = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 208.69, ALogP 2.34, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): CN(C)[C@@H]1CCc2ccccc2[C@H]1N(C)C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: LWGDYNPEVBZCPF-TZIWHRDSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity against opioid receptor kappa using [3H]U-69,593 as a radioligand
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 391.34, ALogP 4.61, HBA 2, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): Oc1nc2ccccc2n1CCCN1CCC(Cc2ccc(F)cc2)CC1
InChIKey: UXHLMDWIXZZQFP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R1M7
Assay: In vitro inhibition of NMDA responses at NR1A/2B receptor expressed in Xenopus oocytes
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 367.47, ALogP 4.23, HBA 4, HBD 1, PSA 41.29, QED 0.71
Compound (SMILES): CCOC(=O)c1cccn1S(=O)(=O)c1cc(Cl)ccc1N
InChIKey: SMNXJEBYPOVRHP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV rRT activity in mutant HIV-1 strain resistant to Nevirapine (Y181C)
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 328.78, ALogP 2.14, HBA 6, HBD 1, PSA 91.39, QED 0.69
Compound (SMILES): CCCCCNC(=O)C(Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c(CC)c1)NC(C)=O
InChIKey: NXIFQDCSZVPVLT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibitory activity tested against T-cell Protein tyrosine phosphatase 2 (TCPTP)
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 511.58, ALogP 3.05, HBA 5, HBD 4, PSA 153.11, QED 0.25
Compound (SMILES): CCc1c(OC)cccc1C(=O)NN(C(=O)c1cc(C)cc(C)c1)C(C)(C)C
InChIKey: QYYXITIZXRMPSZ-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Bombyx mori
UniProt: P49881
Assay: Dose affording 50% of maximum transactivation for ecdysone receptor from Bombyx mori (BmEcR) and a beta-galactosidase reporter gene in HEK293 cell-line
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 382.5, ALogP 4.46, HBA 3, HBD 1, PSA 58.64, QED 0.79
Compound (SMILES): CO[C@H]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@]23C1
InChIKey: ALSKYCOJJPXPFS-BBRMVZONSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Activity at rat alpha3beta4 nicotinic receptor expressed in KXalpha-3-beta-4R2 cells assessed as nicotine-induced 86Rb+ efflux
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 275.35, ALogP 1.81, HBA 4, HBD 0, PSA 38.77, QED 0.54
Compound (SMILES): C[n+]1ccc(C(=O)Nc2ccc(C[C@H](NC(=O)[C@]3(C)CCCN3S(=O)(=O)c3cc(Cl)cc(Cl)c3)C(=O)O)cc2)c(Cl)c1
InChIKey: YDWCAPCMYPCFNI-CUBQBAPOSA-O
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of [Ca2+]
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 654.98, ALogP 4.08, HBA 5, HBD 3, PSA 136.76, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](COCc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: KMHFXKHILBUIDS-ZBPMZDOWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DTLET binding torat brain membrane Opioid receptor delta 1
Measurement: Ki = 1.47 nM (pChEMBL 8.829999923706055)
Descriptors: MW 776.89, ALogP 0.29, HBA 10, HBD 9, PSA 258.51, QED 0.07
Compound (SMILES): O=P(O)(O)C(O)(CCNCCCCc1ccccc1)P(=O)(O)O
InChIKey: JDIWTTKIIXYWHP-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase was determined
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 367.28, ALogP 0.99, HBA 4, HBD 6, PSA 147.32, QED 0.26
Compound (SMILES): Cc1ncccc1Oc1ccc(NC(=O)N2CCc3cc(C(F)(F)F)ccc32)cn1
InChIKey: NOTIPWOOWOXBDE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity towards human cloned 5-HT2B receptor of HEK293 cells by displacement of [3H]5-HT
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 414.39, ALogP 5.19, HBA 4, HBD 1, PSA 67.35, QED 0.64
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(C#N)cc2)CSSC[C@H](C(=O)N[C@@H](Cc2ccc(C#N)cc2)C(N)=O)NC1=O
InChIKey: NVRCIDVDOATWMU-PZBKDITISA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 3
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 1127.37
Compound (SMILES): O=P(O)(O)C(N1CCSCC1)P(=O)(O)O
InChIKey: RZULBGMWKROXRP-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? (M)
Measurement: IC50 = 75857.76 nM (pChEMBL 4.119999885559082)
Descriptors: MW 277.18, ALogP -0.33, HBA 4, HBD 4, PSA 118.3, QED 0.52
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: WTCGFNGKABLMFK-JDPFVKLISA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 3
Measurement: Ki = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 1149.41
Compound (SMILES): Cc1ncccc1Oc1ccc(NC(=O)N2CCc3c(Br)cccc32)cn1
InChIKey: RGCDNHUOXKLDSY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity towards human cloned 5-HT2B receptor of HEK293 cells by displacement of [3H]5-HT
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 425.29, ALogP 4.93, HBA 4, HBD 1, PSA 67.35, QED 0.65
Compound (SMILES): COC(=O)[C@]1(c2ccccc2)C[C@@H]1CN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C
InChIKey: ZQZLNUMNWMAXIZ-UNVLAMQHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for kappa opioid receptor in absence of 120 mM NaCl and 50 micro M Gpp(NH)p
Measurement: Ki = 833 nM (pChEMBL 6.079999923706055)
Descriptors: MW 405.54, ALogP 4.05, HBA 4, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): O=C(Nc1ccc(OCc2ccccn2)nc1)N1CCc2c(Cl)cccc21
InChIKey: XLSCFWFTYUTRTQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: In vitro binding affinity at human cloned 5-hydroxytryptamine 2B receptor of HEK293 cells by [3H]5-HT displacement.
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 380.84, ALogP 4.3, HBA 4, HBD 1, PSA 67.35, QED 0.73
Compound (SMILES): O=P(O)(O)C(N1CCCCC1)P(=O)(O)O
InChIKey: JTLZXDRXWWHVHX-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? (M)
Measurement: IC50 = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 259.13, ALogP 0.11, HBA 3, HBD 4, PSA 118.3, QED 0.53
Compound (SMILES): O=C(O)CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc(NC(=O)NS(=O)(=O)c2ccccc2)c1
InChIKey: RTBPRRSADWSXAD-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against the Matrix Metalloprotease-8
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 548.56, ALogP 2.38, HBA 8, HBD 3, PSA 193.09, QED 0.25
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(=O)(=O)N(CC(=O)O)Cc3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIKey: SILYLRSFWCVUFM-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against the Matrix Metalloprotease-8
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 562.58, ALogP 2.69, HBA 8, HBD 3, PSA 193.09, QED 0.25