lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCc2ccc(O)cc2[C@@H](c2ccccc2)C1
InChIKey: DNNMNDDMPUSDQC-QGZVFWFLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity to the rat striatal homogenate.
Measurement: Kd = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 253.34, ALogP 3.01, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CN1CCc2cc(Br)c(O)cc2[C@@H](c2ccccc2)C1
InChIKey: XFTVOHWWEQGXLS-OAHLLOKOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity to the rat striatal homogenate.
Measurement: Kd = 2.32 nM (pChEMBL 8.630000114440918)
Descriptors: MW 332.24, ALogP 3.77, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2C(c2ccc(I)cc2)C1
InChIKey: SFEBAZSWFKLMDP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity towards Dopamine receptor D1 by displacing [125I]FISCH radioligand in rat striatal homogenate
Measurement: Ki = 1.71 nM (pChEMBL 8.770000457763672)
Descriptors: MW 413.69, ALogP 4.27, HBA 2, HBD 1, PSA 23.47, QED 0.71
Compound (SMILES): CC(=O)NCCc1c[nH]c2ccccc12
InChIKey: NVUGEQAEQJTCIX-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 202.26, ALogP 1.85, HBA 1, HBD 2, PSA 44.89, QED 0.78
Compound (SMILES): CCN1CC[C@@]2(C)c3cc(OC(=O)N[C@@H](C)c4ccccc4)ccc3CC12
InChIKey: VONJUQXHNPNBDU-NFGFVTGESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human AchE (Acetylcholinesterase)
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 364.49, ALogP 4.44, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): COC(=O)C(=O)Nc1cccc(OCc2ccc3ccccc3n2)c1
InChIKey: LCDJSUAGRNBPHB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of rat polymorphonuclear leukocyte (PMN) 5-Lipoxygenase in vitro
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 336.35, ALogP 2.93, HBA 5, HBD 1, PSA 77.52, QED 0.59
Compound (SMILES): COC(=O)CCC(=O)Nc1cccc(OCc2ccc3ccccc3c2)c1
InChIKey: HMBSGRHLBRUYNV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of rat polymorphonuclear leukocyte (PMN) 5-Lipoxygenase in vitro
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 363.41, ALogP 4.31, HBA 4, HBD 1, PSA 64.63, QED 0.64
Compound (SMILES): CCC(=O)NC1Cc2ccccc2C(c2ccccc2)C1
InChIKey: RCYLUNPFECYGDW-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Inhibition of 2-[125I]iodomelatonin binding to human melatonin receptor type 1A (MT1) expressed in NIH3T3 rat fibroblast cells
Measurement: Ki = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 279.38, ALogP 3.66, HBA 1, HBD 1, PSA 29.1, QED 0.91
Compound (SMILES): CCCn1c(=O)c2nc(-c3cccs3)[nH]c2n(CCC)c1=O
InChIKey: PQZQXCPOCQBALR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor in rat cortex by displacement of [3H]cyclohexyladenosine (CHA)
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 318.4, ALogP 2.43, HBA 6, HBD 1, PSA 72.68, QED 0.79
Compound (SMILES): O=C(O)c1cccc2c(=O)cc(-c3ccc(OCc4ccc5ccccc5n4)cc3)oc12
InChIKey: CPQMZGGGIONSEK-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibition of LTD4-induced increase of calcium level treated 30 mins before LTD4 challenge
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 423.42, ALogP 5.29, HBA 5, HBD 1, PSA 89.63, QED 0.41
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccncc3)nc21
InChIKey: GHWWVZMSEQVHCK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat cortex by the displacement of [3H]cyclohexyladenosine (CHA).
Measurement: Ki = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 285.31, ALogP 0.9, HBA 6, HBD 1, PSA 85.57, QED 0.77
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccncc3)[nH]c2n(C)c1=O
InChIKey: CDTBWWVNHURNOY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat cortex by the displacement of [3H]cyclohexyladenosine (CHA).
Measurement: Ki = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 285.31, ALogP 0.9, HBA 6, HBD 1, PSA 85.57, QED 0.77
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccncc3)[nH]c2n(CCC)c1=O
InChIKey: JCLRAWYMLHFQNP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat cortex by the displacement of [3H]cyclohexyladenosine (CHA).
Measurement: Ki = 3.23 nM (pChEMBL 8.489999771118164)
Descriptors: MW 313.36, ALogP 1.77, HBA 6, HBD 1, PSA 85.57, QED 0.78
Compound (SMILES): O=C(NCc1ccccc1)C1CCCN1S(=O)(=O)/C=C/c1ccccc1
InChIKey: LCEHMKFPACVQAI-FYWRMAATSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Ability to inhibit peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 370.47, ALogP 2.77, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): COc1ccc(OC)c2c1CC[C@@H]1NCCCC21
InChIKey: KZNMPLOCPFLSKP-KFJBMODSSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Alpha-1 adrenergic receptor agonist activity in rabbit ear artery
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 247.34, ALogP 2.49, HBA 3, HBD 1, PSA 30.49, QED 0.87
Compound (SMILES): CCC(=O)OC1=C(c2ccc(OC)cc2)Sc2ccc(Cl)cc2-n2cccc21
InChIKey: RYRWECLSAIUNTF-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral (mitochondrial) benzodiazepine receptor
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 411.91, ALogP 6.02, HBA 5, HBD 0, PSA 40.46, QED 0.49
Compound (SMILES): COc1ccc(C2=C(OC(C)=O)c3cccn3-c3cc(Cl)ccc3S2)cc1
InChIKey: QPEMGAPGYJWSBS-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral (mitochondrial) benzodiazepine receptor
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 397.88, ALogP 5.63, HBA 5, HBD 0, PSA 40.46, QED 0.54
Compound (SMILES): O=C1c2cccn2-c2ccccc2SC1c1ccccc1
InChIKey: NZZPYZUATMBWAV-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral (mitochondrial) benzodiazepine receptor
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 291.38, ALogP 4.51, HBA 3, HBD 0, PSA 22, QED 0.66
Compound (SMILES): O=S(=O)(c1ccccc1)N1C[C@H](CN2CCC3(CC2)CSc2ccccc23)[C@@H](c2ccccc2)C1
InChIKey: MLGUGUGJZZJNEQ-AZGAKELHSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Ability to displace [125 I]-MIP-1alpha from C-C chemokine receptor type 5 expressed on CHO cell membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.72, ALogP 5.23, HBA 4, HBD 0, PSA 40.62, QED 0.48
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccccn1
InChIKey: UYYLCENCUQKANA-MDZDMXLPSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 209.25, ALogP 2.98, HBA 2, HBD 0, PSA 29.96, QED 0.57
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccsc3)nc21
InChIKey: KPDHIHINRMXYRJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor in rat cortex by displacement of [3H]cyclohexyladenosine (CHA)
Measurement: Ki = 4.68 nM (pChEMBL 8.329999923706055)
Descriptors: MW 290.35, ALogP 1.56, HBA 6, HBD 1, PSA 72.68, QED 0.8
Compound (SMILES): CCCn1c(=O)c2nc(-c3cccnc3)[nH]c2n(CCC)c1=O
InChIKey: OLTGZKBENYFNAC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor in rat cortex by displacement of [3H]cyclohexyladenosine (CHA)
Measurement: Ki = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 313.36, ALogP 1.77, HBA 6, HBD 1, PSA 85.57, QED 0.78
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)[C@@H]1CCN(CCC)C1C2
InChIKey: CCLYHFAXRYLZDZ-ZQRQZVKFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human AchE (Acetylcholinesterase)
Measurement: IC50 = 629 nM (pChEMBL 6.199999809265137)
Descriptors: MW 358.53, ALogP 4.87, HBA 3, HBD 1, PSA 41.57, QED 0.64
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(Cc3cccc(OC(F)(F)F)c3)n2)cc1
InChIKey: CMXGMUBAOOUNAI-NDEPHWFRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Stimulation of cAMP levels in CHO cells expressing the recombinant human beta-3 adrenergic receptor
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 639.66, ALogP 5.29, HBA 9, HBD 3, PSA 139.47, QED 0.15
Compound (SMILES): CCN1CC[C@H]2c3cc(OC(=O)NC)ccc3CC21
InChIKey: HYIYBWCTLLQRLQ-NBFOIZRFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human AchE (Acetylcholinesterase)
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 260.34, ALogP 2.14, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): CCCNC(=O)Oc1ccc2c(c1)[C@@H]1CCN(CC)C1C2
InChIKey: GFYHFMVUVHAJDW-LBAUFKAWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human AchE (Acetylcholinesterase)
Measurement: IC50 = 2192 nM (pChEMBL 5.659999847412109)
Descriptors: MW 288.39, ALogP 2.92, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): CCCCCCCCS(=O)(=O)N1CCCC1C(=O)NCCc1ccccc1
InChIKey: DCIRHZRZVMMCSO-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Ability to inhibit peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 394.58, ALogP 3.5, HBA 3, HBD 1, PSA 66.48, QED 0.55
Compound (SMILES): CCCCCCCCS(=O)(=O)N1CCCC1C(=O)NCc1ccccc1
InChIKey: NHOFNSUYRWYMES-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Ability to inhibit peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 380.55, ALogP 3.46, HBA 3, HBD 1, PSA 66.48, QED 0.6
Compound (SMILES): O=C(OCc1ccccc1)[C@@H]1CCCN1C(=O)Nc1ccccc1
InChIKey: PEBNJJIJOGCLMW-KRWDZBQOSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 324.38, ALogP 3.43, HBA 3, HBD 1, PSA 58.64, QED 0.88
Compound (SMILES): O=C(OCCCc1ccc(Br)cc1)[C@@H]1CCCN1C(=S)NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: JGHBASLAIXKLKI-SATQUWASSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 505.52, ALogP 5.23, HBA 3, HBD 1, PSA 41.57, QED 0.33
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RGCRSALIWMLCAP-URFKUNIZSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to thrombin receptor (PAR-1) on membranes from CHRF cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 603.77, ALogP 2.12, HBA 5, HBD 7, PSA 192.29, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc2ccccc2[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: OBNYBJBVOSNBEQ-QKDODKLFSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to thrombin receptor (PAR-1) on membranes from CHRF cells
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 616.77, ALogP 2.2, HBA 5, HBD 8, PSA 208.08, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cnc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GDYXGNMHNDTTER-QKDODKLFSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Activation of human platelet aggregation (gel-filtered platelets) induced by alpha thrombin
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 629.77, ALogP 1.66, HBA 7, HBD 7, PSA 218.07, QED 0.07
Compound (SMILES): COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N([C@@H]4CCN(Cc5ccccc5)C4)CC(=O)N23)cc1C
InChIKey: YCSWCNCACZJGIZ-DHWOFANNSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 (PDE5) obtained from human corpus cavernosum tissue
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 534.66, ALogP 4.44, HBA 4, HBD 1, PSA 68.88, QED 0.41
Compound (SMILES): O=C(/C=C/c1ccccc1)c1cccs1
InChIKey: DDNPADUKGZMCHV-CMDGGOBGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 214.29, ALogP 3.64, HBA 2, HBD 0, PSA 17.07, QED 0.56
Compound (SMILES): O=S(=O)(c1ccccc1)N1C[C@@H](CN2CCC3(CC2)C[S+]([O-])c2ccccc23)[C@@H](c2ccccc2)C1
InChIKey: IUMHTNIGQVOIEZ-CMJDGRNWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Ability to displace [125 I]-MIP-1alpha from C-C chemokine receptor type 5 expressed on CHO cell membranes
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 520.72, ALogP 4.25, HBA 4, HBD 0, PSA 63.68, QED 0.47
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3cccnc3)nc21
InChIKey: KOVLRTVSJWLSTM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor in rat cortex by displacement of [3H]cyclohexyladenosine (CHA)
Measurement: Ki = 72.8 nM (pChEMBL 7.139999866485596)
Descriptors: MW 285.31, ALogP 0.9, HBA 6, HBD 1, PSA 85.57, QED 0.77
Compound (SMILES): COC(=O)CC(=O)Nc1cccc(OCc2ccc3ccccc3c2)c1
InChIKey: MHWVLTMJWYBMQO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of rat polymorphonuclear leukocyte (PMN) 5-Lipoxygenase in vitro
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 349.39, ALogP 3.92, HBA 4, HBD 1, PSA 64.63, QED 0.54
Compound (SMILES): CCc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(I)c(CC)n1
InChIKey: CJOUEUPOWAKVHI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: Inhibition of [125I]angiotensin binding to a guinea pig adrenal membrane preparation which corresponds to Angiotensin II receptor, type 1
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 511.37, ALogP 5.24, HBA 5, HBD 1, PSA 76.58, QED 0.34
Compound (SMILES): CCCCCCCCS(=O)(=O)N1CCCC1C(=O)NCCCc1ccccc1
InChIKey: PWUZAHDIQBZHCE-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Ability to inhibit peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 408.61, ALogP 3.89, HBA 3, HBD 1, PSA 66.48, QED 0.5
Compound (SMILES): O=S1(=O)CC2(CCN(C[C@H]3CN(S(=O)(=O)c4ccccc4)C[C@@H]3c3ccccc3)CC2)c2ccccc21
InChIKey: BVANZKRFYXZAHF-AZGAKELHSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Ability to displace [125 I]-MIP-1alpha from C-C chemokine receptor type 5 expressed on CHO cell membranes
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 536.72, ALogP 3.91, HBA 5, HBD 0, PSA 74.76, QED 0.49
Compound (SMILES): COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N([C@@H]4CCN(Cc5ccccc5)C4)CC(=O)N23)cc1OC
InChIKey: HNZPKXUYPCLKGI-YYKZIPJASA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 (PDE5) obtained from human corpus cavernosum tissue
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 550.66, ALogP 4.14, HBA 5, HBD 1, PSA 78.11, QED 0.39
Compound (SMILES): CCCCCCCCCCCCC(=O)NC(CCCC)CCC(=O)O
InChIKey: VURSRCNOGUSCIN-UHFFFAOYSA-N
Target: Putative inactive group IIC secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5R387
Assay: Inhibition of human Secretory phospholipase A 2 acyl hydrolysis using a membrane assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 355.56, ALogP 5.84, HBA 2, HBD 2, PSA 66.4, QED 0.3
Compound (SMILES): CCCCCCCCCCCCCCCCCCOCC(CCc1nnn[nH]1)NC(C)=O
InChIKey: FRBLQYPFUNBSEF-UHFFFAOYSA-N
Target: Putative inactive group IIC secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5R387
Assay: Inhibition of human Secretory phospholipase A 2 acyl hydrolysis using a membrane assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 451.7, ALogP 5.92, HBA 5, HBD 2, PSA 92.79, QED 0.2
Compound (SMILES): CCCCCCc1nc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)no1
InChIKey: TVOUXLLNJXDHQR-MHZLTWQESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity as increasedn cAMP production in Chinese hamster ovary (CHO)cells expressing human beta-3 adrenergic receptor
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 549.7, ALogP 4.92, HBA 8, HBD 3, PSA 130.24, QED 0.18
Compound (SMILES): CCCCCCCc1nc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)no1
InChIKey: MAOUGGYRHFVTDN-NDEPHWFRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity as increasedn cAMP production in Chinese hamster ovary (CHO)cells expressing human beta-3 adrenergic receptor
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 563.72, ALogP 5.31, HBA 8, HBD 3, PSA 130.24, QED 0.16
Compound (SMILES): CC(C)CCCc1nc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)no1
InChIKey: NBNRSFFDMVCNEX-MHZLTWQESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity as increasedn cAMP production in Chinese hamster ovary (CHO)cells expressing human beta-3 adrenergic receptor
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 549.7, ALogP 4.78, HBA 8, HBD 3, PSA 130.24, QED 0.19
Compound (SMILES): CCCCCCCCCCCCCCCCCCOCC(CCC(=O)O)NC(C)=O
InChIKey: BVBYZAMGDGQOLF-UHFFFAOYSA-N
Target: Putative inactive group IIC secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5R387
Assay: Inhibition of human Secretory phospholipase A 2 acyl hydrolysis using a membrane assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 427.67, ALogP 6.63, HBA 3, HBD 2, PSA 75.63, QED 0.18
Compound (SMILES): COC(=O)CCC(=O)Nc1ccccc1OCc1ccc2ccccc2c1
InChIKey: DIBKWPJYKBQUEW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of rat polymorphonuclear leukocyte (PMN) 5-Lipoxygenase in vitro
Measurement: IC50 = 86200 nM (pChEMBL 4.059999942779541)
Descriptors: MW 363.41, ALogP 4.31, HBA 4, HBD 1, PSA 64.63, QED 0.64
Compound (SMILES): O=C(NCc1ccccc1)C1CCCCN1S(=O)(=O)c1ccccc1
InChIKey: YZIUTPMHHAASEZ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Ability to inhibit peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 358.46, ALogP 2.55, HBA 3, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): CCCCNC(=O)C1CCCCN1S(=O)(=O)c1ccccc1
InChIKey: SVCLSFSGRLVAQK-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Ability to inhibit peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 324.45, ALogP 2.15, HBA 3, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): O=C(O)c1cc(Br)cc2c(=O)cc(-c3ccc(OCc4ccc5ccccc5n4)cc3)oc12
InChIKey: UNQXXMZZUHJCSQ-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibition of LTD4-induced increase of calcium level treated 30 mins before LTD4 challenge
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 502.32, ALogP 6.05, HBA 5, HBD 1, PSA 89.63, QED 0.31
Compound (SMILES): O=C(NCCCc1ccccc1)C1CCCN1C(=O)NC1CCCCC1
InChIKey: KOMSBJUHQBWWAX-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Ability to inhibit peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 357.5, ALogP 3.24, HBA 2, HBD 2, PSA 61.44, QED 0.77
Compound (SMILES): O=C(O)c1cc(Br)cc2c(=O)cc(-c3cccc(OCc4ccc5ccc(Cl)cc5n4)c3)oc12
InChIKey: XECXOJPPICXVHU-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibition of LTD4-induced increase of calcium level treated 30 mins before LTD4 challenge
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 536.77, ALogP 6.7, HBA 5, HBD 1, PSA 89.63, QED 0.27
Compound (SMILES): Cn1c(COc2cccc(-c3cc(=O)c4cc(Br)cc(C(=O)O)c4o3)c2)nc2ccccc21
InChIKey: SDVHCZWEIFMGPB-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro affinity for CysLT1 receptors on guinea pig lung membranes, measured by displacement of [3H]LTD4.
Measurement: Kd = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 505.32, ALogP 5.39, HBA 6, HBD 1, PSA 94.56, QED 0.34
Compound (SMILES): CC(=O)OC1=C(c2ccccc2)Sc2ccccc2-n2cccc21
InChIKey: VTGMQPSNHKUDSJ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral (mitochondrial) benzodiazepine receptor
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 333.41, ALogP 4.97, HBA 4, HBD 0, PSA 31.23, QED 0.62
Compound (SMILES): CCCn1c(=O)c2nc(-c3cccnc3)[nH]c2n(C)c1=O
InChIKey: BTYFCUIALMAFQM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor in rat cortex by displacement of [3H]cyclohexyladenosine (CHA)
Measurement: Ki = 70.2 nM (pChEMBL 7.150000095367432)
Descriptors: MW 285.31, ALogP 0.9, HBA 6, HBD 1, PSA 85.57, QED 0.77
Compound (SMILES): CCc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2c(n1)CCCC2
InChIKey: AWZMTWHHQXOWQR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at angiotensin AT1 receptor in rabbit aorta
Measurement: Kd = 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 411.51, ALogP 4.95, HBA 5, HBD 1, PSA 76.58, QED 0.49
Compound (SMILES): COC(=O)CC(=O)Nc1cccc(OCc2ccc3ccccc3n2)c1
InChIKey: QYTXPQKBLASXDF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of rat polymorphonuclear leukocyte (PMN) 5-Lipoxygenase in vitro
Measurement: IC50 = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 350.37, ALogP 3.32, HBA 5, HBD 1, PSA 77.52, QED 0.55
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(O)cc3)nc21
InChIKey: LBYIODVGGISNNW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat cortex by the displacement of [3H]cyclohexyladenosine (CHA).
Measurement: Ki = 2.54 nM (pChEMBL 8.600000381469727)
Descriptors: MW 300.32, ALogP 1.21, HBA 6, HBD 2, PSA 92.91, QED 0.76
Compound (SMILES): CCCCCC(=O)OC1=C(c2ccccc2)Sc2ccccc2-n2cccc21
InChIKey: SIMQICJOBGHLIZ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral (mitochondrial) benzodiazepine receptor
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 389.52, ALogP 6.53, HBA 4, HBD 0, PSA 31.23, QED 0.35
Compound (SMILES): O=C(NCc1ccccc1)C1CCCCN1S(=O)(=O)/C=C/c1ccccc1
InChIKey: LDLXZRFUPMBAFD-JQIJEIRASA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Ability to inhibit peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 384.5, ALogP 3.16, HBA 3, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1n[nH]c(N)n1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: SDCKEYCWYCHOSX-UFYCRDLUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Activation of human platelet aggregation (gel-filtered platelets) induced by alpha thrombin
Measurement: EC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 599.7, ALogP -0.88, HBA 9, HBD 10, PSA 280.11, QED 0.07
Compound (SMILES): CC(C)(C)OC(=O)NCCCC(=O)NCCCOc1cccc(CN2CCCCC2)c1
InChIKey: GXWHNNAJEOYVNF-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25102
Assay: Antagonistic activity by inhibition histamine H2 receptor from rats.
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 433.59, ALogP 3.86, HBA 5, HBD 2, PSA 79.9, QED 0.52
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(COC(=O)NCCNC(=O)CC(=O)NCCCOc3cccc(CN4CCCCC4)c3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: PUMYZJXXNPHQSD-WBCKFURZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity against gastrin receptor.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 816.96, ALogP 4.95, HBA 9, HBD 5, PSA 182.8, QED 0.07
Compound (SMILES): NCCCCCc1ccc(CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC2CCCCC2)cc1
InChIKey: KRGQYFMUAVBAPT-SVBPBHIXSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibitory activity against N-myristoyltransferase (NMT) of candida albicans
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 545.77, ALogP 2.08, HBA 6, HBD 6, PSA 159.57, QED 0.15
Compound (SMILES): Cn1cc[n+](COCc2cccc3ccccc23)c1/C=N/O.[Cl-]
InChIKey: QGGXNMYRWYGBRV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of eel acetylcholinesterase (AChE) activity by 50% 
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 296.35, ALogP 2.45, HBA 4, HBD 1, PSA 50.63, QED 0.34
Compound (SMILES): Cn1cc[n+](COCc2ccccc2)c1/C=N/O.[Cl-]
InChIKey: PRSGGQYVNLJACX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of eel acetylcholinesterase (AChE) activity by 50% 
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 246.29, ALogP 1.29, HBA 4, HBD 1, PSA 50.63, QED 0.37
Compound (SMILES): CCCCOC[n+]1ccn(C)c1/C=N/O.[Cl-]
InChIKey: XAGTXNXAMMCZFO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of eel acetylcholinesterase (AChE) activity by 50% 
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 212.27, ALogP 0.89, HBA 4, HBD 1, PSA 50.63, QED 0.25
Compound (SMILES): O=C(NCCc1ccccc1)C1CCCN1C(=O)NC1CCCCC1
InChIKey: PCOVFTXRWBAQFH-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Ability to inhibit peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 343.47, ALogP 2.85, HBA 2, HBD 2, PSA 61.44, QED 0.86
Compound (SMILES): Cn1cc[n+](COCC(C)(C)C)c1/C=N/O.[Cl-]
InChIKey: NCSMVVOBRKZSPZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of eel acetylcholinesterase (AChE) activity by 50% 
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 226.3, ALogP 1.14, HBA 4, HBD 1, PSA 50.63, QED 0.36
Compound (SMILES): C[N+]1(CC2CCCCCCC2)CCC(NC(=O)C2c3ccccc3Oc3ccccc32)CC1.[I-]
InChIKey: JSDWDSQTMUEXRP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against [125I]-MIP-1 alpha binding to human CCR1 receptors.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 447.64, ALogP 6.01, HBA 2, HBD 1, PSA 38.33, QED 0.58
Compound (SMILES): N#CC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: MEEJEEVTIVAOJP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of [125I]-MIP-1 alpha binding to recombinant human C-C chemokine receptor type 1 expressed in HEK293 cells
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 445.01, ALogP 5.91, HBA 3, HBD 1, PSA 47.26, QED 0.49
Compound (SMILES): O=C(NC1CCN(C/C2=C/CCCCCC2)CC1)C1c2cc(Br)ccc2Oc2ccc(Br)cc21
InChIKey: FPZDCVJXZBDHJM-KPSZGOFPSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against [125I]-MIP-1 alpha binding to human CCR1 receptors.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 588.38, ALogP 7.31, HBA 3, HBD 1, PSA 41.57, QED 0.38
Compound (SMILES): O=C(NC1CCN(C/C2=C/CCCCCC2)CC1)C1c2cc(Cl)ccc2Oc2ccc(Cl)cc21
InChIKey: YWCUXSPKJLKOPM-KPSZGOFPSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against [125I]-MIP-1 alpha binding to human CCR1 receptors.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 499.48, ALogP 7.09, HBA 3, HBD 1, PSA 41.57, QED 0.46
Compound (SMILES): CS(=O)(=O)OC1=C(c2ccccc2)Sc2ccccc2-n2cccc21
InChIKey: RRWQVUIDOZMTHH-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral (mitochondrial) benzodiazepine receptor
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 369.47, ALogP 4.39, HBA 5, HBD 0, PSA 48.3, QED 0.64
Compound (SMILES): CCc1ccc(S(=O)(=O)N2CCCCC2C(=O)NCc2ccccc2)cc1
InChIKey: YRDNHMBECOYFJB-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Ability to inhibit peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 386.52, ALogP 3.11, HBA 3, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): O=S1(=O)CC2(CCN(C[C@@H]3CN(S(=O)(=O)c4ccccc4)C[C@@H]3c3ccccc3)CC2)c2ccccc21
InChIKey: BVANZKRFYXZAHF-AOYPEHQESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Ability to displace [125 I]-MIP-1alpha from C-C chemokine receptor type 5 expressed on CHO cell membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 536.72, ALogP 3.91, HBA 5, HBD 0, PSA 74.76, QED 0.49
Compound (SMILES): CCc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2ccccc2n1
InChIKey: FSJCYXPMWQPVOS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at angiotensin AT1 receptor in rabbit aorta
Measurement: Kd = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 407.48, ALogP 5.22, HBA 5, HBD 1, PSA 76.58, QED 0.42
Compound (SMILES): O=S1(=O)CC2(CCN(C[C@@H]3CN(S(=O)(=O)c4ccccc4)C[C@H]3c3ccccc3)CC2)c2ccccc21
InChIKey: BVANZKRFYXZAHF-RSXGOPAZSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Ability to displace [125 I]-MIP-1alpha from C-C chemokine receptor type 5 expressed on CHO cell membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 536.72, ALogP 3.91, HBA 5, HBD 0, PSA 74.76, QED 0.49
Compound (SMILES): COc1cc2c(CCNC(C)=O)c[nH]c2cc1Cl
InChIKey: LUINDDOUWHRIPW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1 nM (pChEMBL 9)
Descriptors: MW 266.73, ALogP 2.51, HBA 2, HBD 2, PSA 54.12, QED 0.89
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(C#N)cc3)[nH]c2n(C)c1=O
InChIKey: DWDAAVQEWYIRTC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat cortex by the displacement of [3H]cyclohexyladenosine (CHA).
Measurement: Ki = 5.95 nM (pChEMBL 8.220000267028809)
Descriptors: MW 309.33, ALogP 1.37, HBA 6, HBD 1, PSA 96.47, QED 0.79
Compound (SMILES): CCCCNC(=O)C1CCCCN1S(=O)(=O)/C=C/c1ccccc1
InChIKey: AGONNMICBWHYRL-NTCAYCPXSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Ability to inhibit peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 350.48, ALogP 2.76, HBA 3, HBD 1, PSA 66.48, QED 0.77
Compound (SMILES): COc1cc(CNc2cnc3nc(N)nc(N)c3c2)cc(OC)c1OC
InChIKey: LMZPSINLCOITEI-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii (tgDHFR)
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 356.39, ALogP 1.83, HBA 9, HBD 3, PSA 130.43, QED 0.61
Compound (SMILES): OC1(c2ccc(Cl)cc2)c2ccccc2C2=NCCN21
InChIKey: ZPXSCAKFGYXMGA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]cocaine binding to the dopamine transporter.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 284.75, ALogP 2.61, HBA 3, HBD 1, PSA 35.83, QED 0.87
Compound (SMILES): CO/N=C(\COCc1ccc2nonc2c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: ZXAVQAZXTKXDHL-XPXRSFDGSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity test against Neurokinin 2 (NK2) receptor
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 583.52, ALogP 6.21, HBA 8, HBD 1, PSA 93.21, QED 0.17
Compound (SMILES): Nc1nc(N)c2cc(NCc3ccc(C(=O)NC(=O)[C@H](N)CCC(=O)O)cc3)cnc2n1
InChIKey: ULAKSKJGSNQDHB-CQSZACIVSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against recombinant human dihydrofolate reductase(in 50 uM dihydrofolic acid)
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 438.45, ALogP 0.25, HBA 10, HBD 6, PSA 212.23, QED 0.28
Compound (SMILES): CCOC(=O)C(CSc1ccc(Cl)c(Cl)c1)n1c(=O)n2n(c1=O)C(C(=O)NCc1ccc(N)nc1C)C=CC2
InChIKey: LNTMHVQVPOJUBZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 593.49, ALogP 2.73, HBA 11, HBD 2, PSA 143.24, QED 0.22
Compound (SMILES): CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1cccc2ccccc12
InChIKey: HIDAYZUFDIMAHT-FQEVSTJZSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against human eosinophil C-C chemokine receptor type 3 using [125I]- human eotaxin as the radioligand
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 392.41, ALogP 3.65, HBA 5, HBD 1, PSA 98.54, QED 0.38
Compound (SMILES): N[C@H]1CC[C@H](CNC(=O)C2C=CCn3c(=O)n(C(CSc4ccc(Cl)c(Cl)c4)C(=O)O)c(=O)n32)CC1
InChIKey: PEPLVUGHLXYWPU-PHJIHURGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 556.47, ALogP 2.28, HBA 9, HBD 3, PSA 141.35, QED 0.33
Compound (SMILES): O=C(NCCCc1ccccc1)C1CCCN1S(=O)(=O)CCc1ccccc1
InChIKey: YRHJTUDWAGXGQB-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Ability to inhibit peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 400.54, ALogP 2.77, HBA 3, HBD 1, PSA 66.48, QED 0.66
Compound (SMILES): CN(Cc1ccc(C(=O)NC(=O)[C@H](N)CCC(=O)O)cc1)c1cnc2nc(N)nc(N)c2c1
InChIKey: OCUWNHFCHDFFHC-OAHLLOKOSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against recombinant human dihydrofolate reductase(in 50 uM dihydrofolic acid)
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 452.48, ALogP 0.27, HBA 10, HBD 5, PSA 203.44, QED 0.31
Compound (SMILES): Cc1nnc2n1-c1sc(CCc3ccc4c(c3)CCC4)cc1C(c1ccccc1Cl)=NC2
InChIKey: PVLUPPBGGLSUDG-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro for platelet activating factor receptor antagonist activity in a binding assay using washed whole dog platelets.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 459.02, ALogP 5.92, HBA 5, HBD 0, PSA 43.07, QED 0.38
Compound (SMILES): Cc1nnc2n1-c1sc(CCc3ccc(-c4ccccn4)s3)cc1C(c1ccccc1Cl)=NC2
InChIKey: ZYKDMOFZAZUDFV-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro for platelet activating factor receptor antagonist activity in a binding assay using washed whole dog platelets.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 502.07, ALogP 6.55, HBA 7, HBD 0, PSA 55.96, QED 0.27
Compound (SMILES): Cc1nnc2n1-c1sc(CCc3ccc(C4CCCCC4)cc3)cc1C(c1ccccc1Cl)=NC2
InChIKey: KVEJKTJWEFXFDT-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro for platelet activating factor receptor antagonist activity in a binding assay using washed whole dog platelets.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 501.1, ALogP 7.47, HBA 5, HBD 0, PSA 43.07, QED 0.28
Compound (SMILES): CCC(NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)CCl
InChIKey: ASWVNWSWBNERFU-BCNLCDRYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA)
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 643.19, ALogP 2.26, HBA 8, HBD 3, PSA 159.69, QED 0.25
Compound (SMILES): CC(C)[C@@H](NC(=O)[C@@H]1NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC1(C)C)C(=O)NCC(N)=O
InChIKey: CIXRLSHQKQIGJK-NTWBUTRESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H][p-Cl-Phe-]DPDE binding to rat brain homogenate delta-opioid receptor
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 859.04, ALogP -0.39, HBA 12, HBD 10, PSA 301.24, QED 0.11
Compound (SMILES): CCCC1C(c2ccc(F)cc2)CC2CC(F)(F)C1N2C
InChIKey: ZYGIBURKMBXCNI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: ability to displace [3H]- Mazindol binding to cocaine binding sites on Dopamine transporter of rat striatal membranes
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 297.36, ALogP 4.44, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CCCC1C(c2ccc(F)cc2)CC2C[C@@H](F)C1N2C
InChIKey: IADBQJBYXQKMJN-YYUOFMGYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: ability to displace [3H]- Mazindol binding to cocaine binding sites on Dopamine transporter of rat striatal membranes
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 279.37, ALogP 4.14, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CN(CCc1ccccc1)c1cnc2nc(N)nc(N)c2c1
InChIKey: ARGXZZXHGXCFHD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase (in 90 uM dihydrofolic acid)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 294.36, ALogP 1.87, HBA 6, HBD 2, PSA 93.95, QED 0.76
Compound (SMILES): COC(=O)C(CSc1ccc(OC)cc1)n1c(=O)n2n(c1=O)C(C(=O)NC[C@H]1CC[C@H](N)CC1)C=CC2
InChIKey: RLYZSPFHYXVUAO-QHGDOQTNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 531.64, ALogP 1.07, HBA 11, HBD 2, PSA 139.58, QED 0.28
Compound (SMILES): Cc1nnc2n1-c1sc(/C=C\c3ccc(CC(C)C)cc3)cc1C(c1ccccc1Cl)=NC2
InChIKey: VOGQQJXEKGUWAQ-SEYXRHQNSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro for platelet activating factor receptor antagonist activity in a binding assay using washed whole dog platelets.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 473.05, ALogP 7.01, HBA 5, HBD 0, PSA 43.07, QED 0.31
Compound (SMILES): COC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1cccc2ccccc12
InChIKey: VMFGCGRAIBLAFY-IBGZPJMESA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity against C-C chemokine receptor type 3
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 378.38, ALogP 3.26, HBA 5, HBD 1, PSA 98.54, QED 0.4
Compound (SMILES): CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Cc1ccccc1
InChIKey: CUKZFXPYGLVPOB-KRWDZBQOSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against human eosinophil C-C chemokine receptor type 3 using [125I]- human eotaxin as the radioligand
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 327.38, ALogP 2.23, HBA 4, HBD 2, PSA 75.63, QED 0.76
Compound (SMILES): CCOC(=O)C(CSc1ccc(Br)cc1)n1c(=O)n2n(c1=O)C(C(=O)NCc1ccc(N)nc1C)C=CC2
InChIKey: FDJMGMDATQTKPB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 603.5, ALogP 2.18, HBA 11, HBD 2, PSA 143.24, QED 0.22
Compound (SMILES): COC(=O)C(CSc1ccc(Cl)c(Cl)c1)n1c(=O)n2n(c1=O)C(C(=O)NC[C@H]1CC[C@H](N)CC1)C=CC2
InChIKey: XSGGCMYYBRNNFE-LSKGEHDVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 570.5, ALogP 2.37, HBA 10, HBD 2, PSA 130.35, QED 0.28
Compound (SMILES): NCCCP(=O)(O)O
InChIKey: GSZQTIFGANBTNF-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: Inhibition of [3H]CGP-27492 binding to Gamma-aminobutyric acid type B receptor of rat cortex
Measurement: IC50 = 6810 nM (pChEMBL 5.170000076293945)
Descriptors: MW 139.09, ALogP -0.49, HBA 2, HBD 3, PSA 83.55, QED 0.46
Compound (SMILES): O=S(=O)(O)C1CCNCC1
InChIKey: UGBJGGRINDTHIH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Effective agonist dose for human Gamma-aminobutyric acid A receptor alpha-1-beta-3-gamma-2 expressed in Xenopus oocytes
Measurement: EC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 165.21, ALogP -0.37, HBA 3, HBD 2, PSA 66.4, QED 0.52
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)C1C=CCn2c(=O)n(C(CSc3ccc(Cl)cc3)C(=O)N3CCCC3)c(=O)n21
InChIKey: FMLOADCAWBSWGJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 584.1, ALogP 2.13, HBA 10, HBD 2, PSA 137.25, QED 0.31
Compound (SMILES): CCCCCCCCCCCCCCCNC(=O)COC(C)=O
InChIKey: RUIAOXVTSUSVJG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibitory concentration against fatty acid amide hydrolase
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 327.51, ALogP 4.76, HBA 3, HBD 1, PSA 55.4, QED 0.33
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccccc1O
InChIKey: AETKQQBRKSELEL-ZHACJKMWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 224.26, ALogP 3.29, HBA 2, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4ccc(N(C)C)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: YCGABMLWDJFXJV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 492.58, ALogP 2.35, HBA 9, HBD 2, PSA 122.84, QED 0.37
Compound (SMILES): CO/N=C(\COCc1noc(C(C)(C)C)n1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: WAKWRTKDSYUGIM-JJNGWGCYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for binding affinity against neurokinin 1 (NK1) receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 589.56, ALogP 6.35, HBA 8, HBD 1, PSA 93.21, QED 0.21
Compound (SMILES): Fc1cccc(F)c1-c1c2nc(c(-c3c(F)cccc3F)c3ccc([nH]3)c(-c3c(F)cccc3F)c3ccc([nH]3)c(-c3c(F)cccc3F)c3nc1C=C3)C=C2
InChIKey: MJRKCZWVXSNSIQ-DSIMAETFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition constant (Ki) against electric eel Acetylcholinesterase as Km/Vmax versus inhibitor concentration replot
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 758.67, ALogP 12.44, HBA 2, HBD 2, PSA 57.36, QED 0.18
Compound (SMILES): CO/N=C(\COCc1ccc2sc(C)nc2c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: MGHQLNUIDUKHNJ-FMIFUCRQSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity test against Neurokinin 2 (NK2) receptor
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 612.62, ALogP 7.59, HBA 7, HBD 1, PSA 67.18, QED 0.14