lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(O)cc(C)oc1=O
InChIKey: LTADLMJNGHICOX-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity was evaluated against human leukocyte elastase
Measurement: IC50 = 26800 nM (pChEMBL 4.570000171661377)
Descriptors: MW 308.42, ALogP 4.76, HBA 4, HBD 1, PSA 67.51, QED 0.47
Compound (SMILES): NCC[C@H](NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)Nc1ccc2c(CN3CCCC3)nn(Cc3c(Cl)cccc3Cl)c2c1)C(=O)NCc1ccccc1
InChIKey: KEDDGIDZMJSBEW-PXLJZGITSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro antagonist activity against Thrombin induced gel-filtered platelet (GFP) aggregation at 0.15 nM.
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 791.73, ALogP 6.15, HBA 7, HBD 5, PSA 146.41, QED 0.09
Compound (SMILES): COc1cccc(N(C)c2ccc(NC(=O)C(C)C)cc2)c1
InChIKey: XMQJJKFSSLPUQX-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards human melatonin receptor type 1A
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 298.39, ALogP 4.06, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): CS(=O)(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cc(CN)cs1)C(c1ccccc1)c1ccccc1
InChIKey: QCMOXWKNGSNGLJ-UKILVPOCSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 540.71, ALogP 2.56, HBA 6, HBD 3, PSA 121.6, QED 0.36
Compound (SMILES): Oc1cccc(C2CCCN3CCCCC23)c1
InChIKey: RUTLNJGVITWMQE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of [3H]N-0437 binding to Dopamine receptor D2 in rat striatal membranes
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 231.34, ALogP 3.12, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(O)c2)C1
InChIKey: HTSNFXAICLXZMA-CYBMUJFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity against striatal dopamine D2 receptors using [3H]spiperone as radioligand in rats.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 219.33, ALogP 2.98, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: YFWXFHNZGKNDBC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Inhibition of Angiotensin II receptor, type 1
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 409.5, ALogP 4.51, HBA 6, HBD 1, PSA 85.17, QED 0.46
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)Nc1ccc2c(CN3CCCC3)cn(Cc3c(Cl)cccc3Cl)c2c1)C(=O)NCc1ccncc1
InChIKey: BSXVZSCKFMFANJ-BCRBLDSWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro antagonist activity against Thrombin induced gel-filtered platelet (GFP) aggregation at 0.15 nM.
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 847.8, ALogP 6.06, HBA 7, HBD 7, PSA 182.29, QED 0.03
Compound (SMILES): COc1ccc(C[C@H](NC(=O)Nc2ccc3c(CN4CCCC4)cn(Cc4c(Cl)cccc4Cl)c3c2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc2ccccc2)cc1
InChIKey: BCXNFSKGOXTNLM-YDAXCOIMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro antagonist activity against Thrombin induced gel-filtered platelet (GFP) aggregation at 0.15 nM.
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 840.86, ALogP 6.4, HBA 7, HBD 7, PSA 178.63, QED 0.03
Compound (SMILES): CCCC(=O)Nc1ccc(Sc2cccc(OC)c2)cc1
InChIKey: RTALXWKIMYGOCP-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards human melatonin receptor type 1A
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 301.41, ALogP 4.59, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): CCNC(=O)Nc1ccc(Oc2cccc(OC)c2)cc1
InChIKey: TXNAYOKBQZGXGA-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards human melatonin receptor type 1A
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 286.33, ALogP 3.63, HBA 3, HBD 2, PSA 59.59, QED 0.88
Compound (SMILES): CCCC(=O)Nc1ccc(N(C)c2cccc3c2CCO3)cc1
InChIKey: PWMPQBBCTHBQKM-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards human melatonin receptor type 1A
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 310.4, ALogP 4.13, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)c1ccc(O)cc1
InChIKey: GTSKIPKSVPFFLB-JXMROGBWSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 258.7, ALogP 3.94, HBA 2, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): CN1CCN(C2=Cc3cc(Cl)ccc3Cc3ccccc32)CC1
InChIKey: VYHUCPCVCHMNCC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity was evaluated by inhibition of [3H]spiperone binding to COS cells transfected with human dopamine D-2(long) receptor
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 324.86, ALogP 3.99, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): NC1=NC(c2cccc(F)c2)Cc2ccccc21
InChIKey: KLWZVSPGLUAFIN-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Ability to inhibit conversion of [3H]L-Arg to [3H]L-citrulline catalyzed by endothelial NOS (e NOS) from HUVEC cells
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 240.28, ALogP 2.83, HBA 2, HBD 1, PSA 38.38, QED 0.82
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)c1ccccc1
InChIKey: PWWCDTYUYPOAIU-DHZHZOJOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)
Measurement: IC50 = 47863.01 nM (pChEMBL 4.320000171661377)
Descriptors: MW 224.26, ALogP 3.29, HBA 2, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccc(O)cc1
InChIKey: UAHGNXFYLAJDIN-IZZDOVSWSA-N
Target: Thiosulfate sulfurtransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16762
Assay: Inhibition of native rhodanese (unknown origin) assessed as reduction in rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 224.26, ALogP 3.29, HBA 2, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): O=C1NC(=O)c2cc(Nc3ccccc3)c(Nc3ccccc3)cc21
InChIKey: AAALVYBICLMAMA-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I-N-Methyl-4-(4-bromoanilino)phthalimide from beta-amyloid plaques isolated from Alzheimer's disease patient brain
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 329.36, ALogP 4.06, HBA 4, HBD 3, PSA 70.23, QED 0.63
Compound (SMILES): COc1cc(O)c2c(=O)c(-c3cccc(Cl)c3)coc2c1
InChIKey: LDUNOFBTXWMVEY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 302.71, ALogP 3.83, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): O=c1c(-c2cccc(Cl)c2)coc2cc(O)ccc12
InChIKey: RQYVHBZWMYJJAJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor
Measurement: IC50 = 58800 nM (pChEMBL 4.230000019073486)
Descriptors: MW 272.69, ALogP 3.82, HBA 3, HBD 1, PSA 50.44, QED 0.73
Compound (SMILES): CCCC(=O)Nc1ccc(Oc2cccc3c2CCO3)cc1
InChIKey: IVXKPASXFDBZFP-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards human melatonin receptor type 1A
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 297.35, ALogP 4.15, HBA 3, HBD 1, PSA 47.56, QED 0.9
Compound (SMILES): CCCC(=O)Nc1ccc(C(=O)c2cccc(OC)c2)cc1
InChIKey: RDNFZXOQHYTRLX-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards human melatonin receptor type 1A
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 297.35, ALogP 3.66, HBA 3, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): O=C(/C=C/c1ccc(C(F)(F)F)cc1)c1ccc(O)cc1
InChIKey: PSGRSYNLPDCMGL-XCVCLJGOSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human N-terminal His-tagged PDI expressed in Escherichia coli BL21 (DE3) pLysS assessed as reduction in enzyme-mediated bovine insulin aggregation
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 292.26, ALogP 4.31, HBA 2, HBD 1, PSA 37.3, QED 0.68
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(OC(F)(C(=O)O)C(=O)O)cc1)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: GTSFXJVKJVNAQE-HHGQUTBBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against Protein-tyrosine phosphatase 1B-mediated dephosphorylation of phosphorylated insulin receptor using (CHO) cell line transfected with an expression plasmid encoding the normal human insulin receptor [CHO/HIRc]
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 885.81, ALogP -3.26, HBA 13, HBD 12, PSA 413.42, QED 0.04
Compound (SMILES): Cc1cc(-c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)cc(C)n1
InChIKey: WHXJSJBKDGZVDA-UHFFFAOYSA-N
Target: DNA topoisomerase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q02880
Assay: Inhibition of calf thymus DNA/ethidium bromide complex formation.
Measurement: EC50 > 54000 nM (pChEMBL 4.26800012588501)
Descriptors: MW 370.36, ALogP 3.99, HBA 4, HBD 1, PSA 72.19, QED 0.76
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3Oc3ccccc32)CC1
InChIKey: AWHNHDGHHNGACT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity was evaluated by inhibition of [3H]spiperone binding to COS cells transfected with human dopamine D-2(long) receptor
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 327.82, ALogP 3.77, HBA 4, HBD 0, PSA 28.07, QED 0.74
Compound (SMILES): O=C1NC(=O)c2cc(Nc3ccc(F)cc3)c(Nc3ccc(F)cc3)cc21
InChIKey: RONQPWQYDRPRGG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against recombinant tyrosine kinase EGF-R (EGF-R ICD)
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 365.34, ALogP 4.34, HBA 4, HBD 3, PSA 70.23, QED 0.6
Compound (SMILES): Nc1cc(C2=NOC(Cn3cnnn3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)ccc1Cl
InChIKey: GWMQLCDSIBPQFB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa using human purified enzyme.
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 553.99, ALogP 1.82, HBA 11, HBD 3, PSA 193.36, QED 0.29
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CNC(N)=O)C(=O)O)cc1
InChIKey: QJBLQAVLDZGISR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: In vitro inhibitory activity against Dihydrofolate reductase in L1210 cell in mice
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 454.45, ALogP -0.93, HBA 10, HBD 6, PSA 228.36, QED 0.24
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)c1ccc(O)cc1
InChIKey: OQSNPMDWFJMKLH-XCVCLJGOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as hydrogen peroxide production
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 258.7, ALogP 3.94, HBA 2, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): COc1ccc(Nc2cc3c(cc2Nc2ccc(OC)cc2)C(=O)NC3=O)cc1
InChIKey: SNNZHOLVTLIFSO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against recombinant tyrosine kinase EGF-R (EGF-R ICD)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 389.41, ALogP 4.07, HBA 6, HBD 3, PSA 88.69, QED 0.55
Compound (SMILES): Nc1cc(C2=NOC(CNS(=O)(=O)Cc3ccccc3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)ccc1Cl
InChIKey: OSAPGOFESDADAR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa using human purified enzyme.
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 655.16, ALogP 3.25, HBA 9, HBD 4, PSA 195.93, QED 0.19
Compound (SMILES): Nc1cc(C2=NOC(CNS(=O)(=O)c3cccnc3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)ccc1Cl
InChIKey: LCTMKAMVDAFBTQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa using human purified enzyme.
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 642.12, ALogP 2.51, HBA 10, HBD 4, PSA 208.82, QED 0.2
Compound (SMILES): CCC(=O)Nc1ccc(Oc2cccc(OC)c2)cc1
InChIKey: NAPWZWBSYULTDU-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards human melatonin receptor type 1A
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 271.32, ALogP 3.84, HBA 3, HBD 1, PSA 47.56, QED 0.9
Compound (SMILES): CCC(=O)Nc1ccc(N(C)c2cccc(OC)c2)cc1
InChIKey: ZUGAENBCJVLZON-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards human melatonin receptor type 1A
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 284.36, ALogP 3.81, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): Oc1cc(O)c2c(O)c(-c3cccc(Cl)c3)cnc2c1
InChIKey: ZDTZOBIXVNHHCR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 287.7, ALogP 3.67, HBA 4, HBD 3, PSA 73.58, QED 0.64
Compound (SMILES): C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1
InChIKey: JUVIOZPCNVVQFO-HBGVWJBISA-N
Target: NADH-ubiquinone oxidoreductase chain 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P03905
Assay: The compound was evaluated for the inhibition of NADH dehydrogenase
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 394.42, ALogP 3.7, HBA 6, HBD 0, PSA 63.22, QED 0.74
Compound (SMILES): O=C(O)COc1ccc(C(=O)c2cccs2)c(Cl)c1Cl
InChIKey: AGHANLSBXUWXTB-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 331.18, ALogP 3.75, HBA 4, HBD 1, PSA 63.6, QED 0.85
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1
InChIKey: RTCVAWRRHHSOCC-NYYWCZLTSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 254.28, ALogP 3.3, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): Cc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1
InChIKey: WSNQCLMGWCDWPM-IZZDOVSWSA-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 238.29, ALogP 3.6, HBA 2, HBD 1, PSA 37.3, QED 0.65
Compound (SMILES): CC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(c2cccc(C(=N)N)c2)=NO1
InChIKey: WTULADZJJBGGRF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa using human purified enzyme.
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 477.55, ALogP 2.81, HBA 6, HBD 4, PSA 160.72, QED 0.32
Compound (SMILES): CN1CCN(C2=Cc3ccccc3Cc3ccc(Cl)cc32)CC1
InChIKey: SFRWZRKAHVGRFO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity was evaluated by inhibition of [3H]spiperone binding to COS cells transfected with human dopamine D-2(long) receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 324.86, ALogP 3.99, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): CC1CCN(C2=Cc3cc(Cl)ccc3Cc3ccccc32)CC1
InChIKey: AENACYRRZFSOSG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity was evaluated as inhibition constant for dopamine D-2 receptor
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 323.87, ALogP 5.47, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): CCCc1c(OCC(O)COc2ccc3c(=O)cc(C(=O)[O-])oc3c2CCC)ccc(C(C)=O)c1O.[Na+]
InChIKey: ZDEVPOBNLIVGFA-UHFFFAOYSA-M
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding constant was determined as affinity to displace [3H]LTD4 from Cysteinyl leukotriene D4 receptor on guinea pig lung membrane
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 498.53, ALogP 4.12, HBA 8, HBD 3, PSA 143.5, QED 0.31
Compound (SMILES): COc1cccc(N(C)c2ccc(NC(C)=O)cc2)c1
InChIKey: UTTJOBWIFXQZNV-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards human melatonin receptor type 1A
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 270.33, ALogP 3.42, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): CCCC(=O)Nc1ccc(Cc2cccc3c2CCO3)cc1
InChIKey: DRHAFIUFKJYHGV-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards human melatonin receptor type 1A
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 295.38, ALogP 3.95, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)c1ccc(O)cc1
InChIKey: NDVVHDJUSWOVOP-XCVCLJGOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L (unknown origin) using Z-FR-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 242.25, ALogP 3.43, HBA 2, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): CCCC(=O)Nc1ccc(Cc2cccc3occc23)cc1
InChIKey: VNIDFQVGSAYMJM-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards human melatonin receptor type 1A
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 293.37, ALogP 4.76, HBA 2, HBD 1, PSA 42.24, QED 0.74
Compound (SMILES): CC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(c2ccc(Cl)c(N)c2)=NO1
InChIKey: YBRYARGLQPBMTO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa using human purified enzyme.
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 484.97, ALogP 3.76, HBA 6, HBD 3, PSA 136.87, QED 0.47
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21
InChIKey: KAJXOWFGKYKMMZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against recombinant tyrosine kinase EGF-R (EGF-R ICD)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.33, ALogP 3.84, HBA 2, HBD 3, PSA 77.75, QED 0.38
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OC
InChIKey: GFNNBHLJANVSQV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 315.76, ALogP 4.04, HBA 5, HBD 1, PSA 56.27, QED 0.79
Compound (SMILES): O=c1c(-c2cccc(Cl)c2)coc2cc(O)cc(O)c12
InChIKey: NKDPIBPNSMKOPN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 288.69, ALogP 3.52, HBA 4, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): CCCC(=O)Nc1ccc(S(=O)(=O)c2cccc(OC)c2)cc1
InChIKey: DZCMTJYCNYEEMI-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards human melatonin receptor type 1A
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 333.41, ALogP 3.27, HBA 4, HBD 1, PSA 72.47, QED 0.88
Compound (SMILES): CN(c1ccccc1)c1cc2c(cc1Nc1ccccc1)C(=O)NC2=O
InChIKey: FWGDADVNSIYRAD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against recombinant tyrosine kinase EGF-R (EGF-R ICD)
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 343.39, ALogP 4.08, HBA 4, HBD 2, PSA 61.44, QED 0.7
Compound (SMILES): Nc1cc(C2=NOC(CNS(=O)(=O)CC(F)(F)F)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)ccc1Cl
InChIKey: ZNHFKOSTJKZJPL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa using human purified enzyme.
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 647.06, ALogP 2.62, HBA 9, HBD 4, PSA 195.93, QED 0.25
Compound (SMILES): CCCS(=O)(=O)NCC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2ccc(Cl)c(N)c2)=NO1
InChIKey: MISQUWCVRRHRCQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa using human purified enzyme.
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 607.11, ALogP 2.46, HBA 9, HBD 4, PSA 195.93, QED 0.25
Compound (SMILES): CS(=O)(=O)NCC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2ccc(Cl)c(N)c2)=NO1
InChIKey: ZVDBIMWPWVSMPA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa using human purified enzyme.
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 579.06, ALogP 1.68, HBA 9, HBD 4, PSA 195.93, QED 0.29
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO2)C[C@H](C(C)C)O4
InChIKey: DTFARBHXORYQBF-HBGVWJBISA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 396.44, ALogP 3.78, HBA 6, HBD 0, PSA 63.22, QED 0.79
Compound (SMILES): O=C(O)CC(=O)O
InChIKey: OFOBLEOULBTSOW-UHFFFAOYSA-N
Target: Serine racemase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT4
Assay: Inhibition of human recombinant serine racemase expressed in Escherichia coli Rosetta 2 (DE3) cells using L-serine as substrate by horseradish peroxidase based couple assay
Measurement: Ki = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 104.06, ALogP -0.45, HBA 2, HBD 2, PSA 74.6, QED 0.46
Compound (SMILES): CCCC(=O)Nc1ccc(Oc2ccccc2OC)cc1
InChIKey: NRUBIXKLDJOQAI-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards human melatonin receptor type 1A
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 285.34, ALogP 4.23, HBA 3, HBD 1, PSA 47.56, QED 0.86
Compound (SMILES): CCCC(=O)Nc1ccc(Oc2cccc(OC)c2)cc1
InChIKey: GQZYBAHQCVSILL-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards human melatonin receptor type 1A
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 285.34, ALogP 4.23, HBA 3, HBD 1, PSA 47.56, QED 0.86
Compound (SMILES): COc1cccc(Oc2ccc(NC(C)=O)cc2)c1
InChIKey: NHIVSZSQTXULFK-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards human melatonin receptor type 1A
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 257.29, ALogP 3.45, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): O=C1NC(=O)c2cc(NC3CCCCC3)c(NC3CCCCC3)cc21
InChIKey: XRWICMQUHCDJPG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against recombinant tyrosine kinase EGF-R (EGF-R ICD)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 341.46, ALogP 4.06, HBA 4, HBD 3, PSA 70.23, QED 0.72
Compound (SMILES): N=C(N)c1cccc(C2=NOC(Cn3cnnn3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)c1
InChIKey: NWIZWPMWIKFVDY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human purified Coagulation factor Xa (FXa)
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 546.57, ALogP 0.87, HBA 11, HBD 4, PSA 217.21, QED 0.18
Compound (SMILES): Nc1cc(C2=NOC(Cn3cccn3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)ccc1Cl
InChIKey: SAZSSIWQOHGUHM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa using human purified enzyme.
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 552.02, ALogP 3.03, HBA 9, HBD 3, PSA 167.58, QED 0.3
Compound (SMILES): NC(=O)NCC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2ccc(Cl)c(N)c2)=NO1
InChIKey: MCOXHAPTJCGWEO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa using human purified enzyme.
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 543.99, ALogP 1.8, HBA 8, HBD 5, PSA 204.88, QED 0.28
Compound (SMILES): Nc1cc(C2=NOC(CNS(=O)(=O)c3ccccc3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)ccc1Cl
InChIKey: XWHWJTYHDNETAB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa using human purified enzyme.
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 641.13, ALogP 3.11, HBA 9, HBD 4, PSA 195.93, QED 0.2
Compound (SMILES): Cc1ccc(Nc2cc3c(cc2Nc2ccc(C)cc2)C(=O)NC3=O)cc1
InChIKey: KSZXNFIEZNOXCC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against recombinant tyrosine kinase EGF-R (EGF-R ICD)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 357.41, ALogP 4.67, HBA 4, HBD 3, PSA 70.23, QED 0.59
Compound (SMILES): CCCC(=O)Nc1ccc(Oc2cccc3c2OCCO3)cc1
InChIKey: POEXRTQJEGABJT-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards human melatonin receptor type 1A
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 313.35, ALogP 3.99, HBA 4, HBD 1, PSA 56.79, QED 0.91
Compound (SMILES): CCn1ncc2c(N[C@@H](C)C3CCCCC3)c3cc(C#N)ccc3nc21
InChIKey: RJVXRUZKDTUTHG-AWEZNQCLSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 of human platelets
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 347.47, ALogP 4.86, HBA 5, HBD 1, PSA 66.53, QED 0.73
Compound (SMILES): COc1ccc(CNc2nnc(N3CCC(O)CC3)c3ccc(C#N)cc23)cc1Cl
InChIKey: VDXZLVXFVYDBNH-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 of human platelets
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 423.9, ALogP 3.74, HBA 7, HBD 2, PSA 94.3, QED 0.65
Compound (SMILES): COCC(=O)Nc1ccc(Oc2cccc(OC)c2)cc1
InChIKey: DZUNCJUCOZKNPJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards human melatonin receptor type 1A
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 287.32, ALogP 3.07, HBA 4, HBD 1, PSA 56.79, QED 0.89
Compound (SMILES): COc1cccc(Oc2ccc(NC(=O)C3CC3)cc2)c1
InChIKey: ISTCAWFMNVHHRU-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards human melatonin receptor type 1A
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 283.33, ALogP 3.84, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): NC1=NC(c2ccccc2)Cc2cccc(Cl)c21
InChIKey: QPAHGGACAIYANQ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Ability to inhibit conversion of [3H]L-Arg to [3H]L-citrulline catalyzed by endothelial NOS (e NOS) from HUVEC cells
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 256.74, ALogP 3.34, HBA 2, HBD 1, PSA 38.38, QED 0.84
Compound (SMILES): CCCCC(=O)Nc1ccc(Oc2cccc(OC)c2)cc1
InChIKey: JHTLFMAUDFNBQP-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards human melatonin receptor type 1A
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 299.37, ALogP 4.62, HBA 3, HBD 1, PSA 47.56, QED 0.81
Compound (SMILES): COc1cccc(Oc2ccc(NC(=O)CC(C)C)cc2)c1
InChIKey: URXJJROQSUBNFG-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards human melatonin receptor type 1A
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 299.37, ALogP 4.47, HBA 3, HBD 1, PSA 47.56, QED 0.86
Compound (SMILES): COc1cc(O)c2c(=O)c(-c3cccc(Cl)c3)cn(C)c2c1
InChIKey: VUACFNCXZKTIEY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 315.76, ALogP 3.57, HBA 4, HBD 1, PSA 51.46, QED 0.79
Compound (SMILES): Nc1cc(C2=NOC(Cn3cncn3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)ccc1Cl
InChIKey: XFEYXCNBFQHPPE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa using human purified enzyme.
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 553, ALogP 2.43, HBA 10, HBD 3, PSA 180.47, QED 0.29
Compound (SMILES): COc1cccc(Oc2ccc(NC(=O)C(C)C)cc2)c1
InChIKey: HOGYOFQZWIHUCB-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards human melatonin receptor type 1A
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 285.34, ALogP 4.08, HBA 3, HBD 1, PSA 47.56, QED 0.9
Compound (SMILES): COc1ccc(C2=NOC(CNS(C)(=O)=O)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)cc1
InChIKey: HUVITOZOLBEYGQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa using human purified enzyme.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 559.63, ALogP 1.46, HBA 9, HBD 3, PSA 179.14, QED 0.35
Compound (SMILES): COc1cc(O)c2c(O)c(-c3cccc(Cl)c3)cnc2c1
InChIKey: FTEDVZPTRHFYOX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 301.73, ALogP 3.98, HBA 4, HBD 2, PSA 62.58, QED 0.75
Compound (SMILES): COc1cc(OC)c2c(=O)c(-c3cccc(Cl)c3)coc2c1
InChIKey: USNKYQXLHXAMIJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor-dependent phosphorylation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.74, ALogP 4.13, HBA 4, HBD 0, PSA 48.67, QED 0.73
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)c1ccc(Br)cc1
InChIKey: RJIFZRQOWIRRNC-XCVCLJGOSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta expressed in yeast assessed as alpha-galactosidase activity
Measurement: EC50 = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 303.15, ALogP 4.05, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): N#Cc1ccc(Nc2cc3c(cc2Nc2ccc(C#N)cc2)C(=O)NC3=O)cc1
InChIKey: KQTHJPWPAZKUSZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against recombinant tyrosine kinase EGF-R (EGF-R ICD)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.38, ALogP 3.8, HBA 6, HBD 3, PSA 117.81, QED 0.59
Compound (SMILES): C/C=C/C(=O)Nc1ccc(Oc2cccc(OC)c2)cc1
InChIKey: GUAIOEMHQXMMII-HWKANZROSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards human melatonin receptor type 1A
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 283.33, ALogP 4, HBA 3, HBD 1, PSA 47.56, QED 0.84
Compound (SMILES): NC1=NC(c2ccccc2F)Cc2ccccc21
InChIKey: XVFZTEAZCMAZMP-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Ability to inhibit conversion of [3H]L-Arg to [3H]L-citrulline catalyzed by inducible NOS (i NOS) from human DLD-1 cells
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 240.28, ALogP 2.83, HBA 2, HBD 1, PSA 38.38, QED 0.82
Compound (SMILES): NC1=NCCCc2ccccc21
InChIKey: WPVIPLVHTUSDET-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of conversion of [3H]L-Arg to [3H]L-citrulline catalyzed by neuronal NOS (n NOS) from rat cerebellum
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 160.22, ALogP 1.34, HBA 2, HBD 1, PSA 38.38, QED 0.61
Compound (SMILES): NC1=NC(c2ccc(F)cc2)Cc2cccc(F)c21
InChIKey: LCRLDHTZCMPEPS-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Ability to inhibit conversion of [3H]L-Arg to [3H]L-citrulline catalyzed by endothelial NOS (e NOS) from HUVEC cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 258.27, ALogP 2.97, HBA 2, HBD 1, PSA 38.38, QED 0.84
Compound (SMILES): NC1=NC(c2ccc(F)cc2)Cc2ccc(F)cc21
InChIKey: BPKYXHOIZZBKMI-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of conversion of [3H]L-Arg to [3H]L-citrulline catalyzed by neuronal NOS (n NOS) from rat cerebellum
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 258.27, ALogP 2.97, HBA 2, HBD 1, PSA 38.38, QED 0.84
Compound (SMILES): NC1=NC(c2ccc(F)cc2)Cc2cc(F)ccc21
InChIKey: PZUJYUAPVWDTTH-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Ability to inhibit conversion of [3H]L-Arg to [3H]L-citrulline catalyzed by inducible NOS (i NOS) from human DLD-1 cells
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 258.27, ALogP 2.97, HBA 2, HBD 1, PSA 38.38, QED 0.84
Compound (SMILES): NC1=NC(c2ccc(F)cc2)Cc2c(F)cccc21
InChIKey: KEASVJPWDYZLCE-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Ability to inhibit conversion of [3H]L-Arg to [3H]L-citrulline catalyzed by inducible NOS (i NOS) from human DLD-1 cells
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 258.27, ALogP 2.97, HBA 2, HBD 1, PSA 38.38, QED 0.84
Compound (SMILES): NC1=NC(c2ccccc2)Cc2cccc(F)c21
InChIKey: OTLLMGWJZKFCGF-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Ability to inhibit conversion of [3H]L-Arg to [3H]L-citrulline catalyzed by inducible NOS (i NOS) from human DLD-1 cells
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 240.28, ALogP 2.83, HBA 2, HBD 1, PSA 38.38, QED 0.82
Compound (SMILES): NC1=NC(c2ccc(Cl)cc2)Cc2ccccc21
InChIKey: OCUUMDCHFDZDDK-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of conversion of [3H]L-Arg to [3H]L-citrulline catalyzed by neuronal NOS (n NOS) from rat cerebellum
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 256.74, ALogP 3.34, HBA 2, HBD 1, PSA 38.38, QED 0.84
Compound (SMILES): C#CCC(=O)Nc1ccc(Oc2cccc(OC)c2)cc1
InChIKey: SZHOZGFSNCNPKT-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards human melatonin receptor type 1A
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 281.31, ALogP 3.45, HBA 3, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): CCOC(=O)Nc1ccc(Nc2cccc(OC)c2)cc1
InChIKey: FBPXFFCVPOISFZ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards human melatonin receptor type 1A
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 286.33, ALogP 4.01, HBA 4, HBD 2, PSA 59.59, QED 0.87
Compound (SMILES): C=CCC1Oc2c(Br)cc(O)c(Cl)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: VKYPRKNSJRILPH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human glucocorticoid receptor (GR) was determined using [3H]dexamethasone as radioligand in SF-1 cells
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 446.77, ALogP 7.09, HBA 3, HBD 2, PSA 41.49, QED 0.48
Compound (SMILES): C=CCC1Oc2ccc(O)c(Cl)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: CYBZSWXWFMWSAP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human glucocorticoid receptor (GR) was determined using [3H]dexamethasone as radioligand in SF-1 cells
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 367.88, ALogP 6.33, HBA 3, HBD 2, PSA 41.49, QED 0.61
Compound (SMILES): O=C1NC(=O)c2cc(Nc3ccc(I)cc3)c(Nc3ccc(I)cc3)cc21
InChIKey: PZKMVVUAVPOFPD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against recombinant tyrosine kinase EGF-R (EGF-R ICD)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 581.15, ALogP 5.27, HBA 4, HBD 3, PSA 70.23, QED 0.29
Compound (SMILES): Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1
InChIKey: HEMJJKBWTPKOJG-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 250.34, ALogP 3.57, HBA 2, HBD 1, PSA 46.53, QED 0.78
Compound (SMILES): CC(=O)N(c1ccccc1)c1cc2c(cc1Nc1ccccc1)C(=O)NC2=O
InChIKey: HLLXEUNKQFCLRG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against recombinant tyrosine kinase EGF-R (EGF-R ICD)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 371.4, ALogP 4, HBA 4, HBD 2, PSA 78.51, QED 0.68
Compound (SMILES): COC(=O)c1cc(Nc2ccc(F)cc2)c(Nc2ccc(F)cc2)cc1C(=O)OC
InChIKey: PRAKUYLJFUQFBZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against recombinant tyrosine kinase EGF-R (EGF-R ICD)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.39, ALogP 5.03, HBA 6, HBD 2, PSA 76.66, QED 0.55
Compound (SMILES): COc1ccc2[nH]cc(CCNC(C)=O)c2c1
InChIKey: DRLFMBDRBRZALE-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cell membranes after 120 mins
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 232.28, ALogP 1.86, HBA 2, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): CS(=O)(=O)NCC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2ccc3onc(N)c3c2)=NO1
InChIKey: TYOJRLVJXRQLFG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa using human purified enzyme.
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 585.62, ALogP 1.17, HBA 11, HBD 4, PSA 221.96, QED 0.23
Compound (SMILES): Nc1cc(C2=NOC(CNS(=O)(=O)c3ccsc3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)ccc1Cl
InChIKey: ACMJIXLWVGKLLJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa using human purified enzyme.
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 647.16, ALogP 3.17, HBA 10, HBD 4, PSA 195.93, QED 0.2
Compound (SMILES): NC1=NC(c2nccs2)Cc2ccccc21
InChIKey: RDKMXFCWQURSLL-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Ability to inhibit conversion of [3H]L-Arg to [3H]L-citrulline catalyzed by inducible NOS (i NOS) from human DLD-1 cells
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 229.31, ALogP 2.15, HBA 4, HBD 1, PSA 51.27, QED 0.81
Compound (SMILES): CCCC(=O)Nc1ccc(Oc2ccc(OC)cc2)cc1
InChIKey: WZRFZVCUEGLSIF-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards human melatonin receptor type 1A
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 285.34, ALogP 4.23, HBA 3, HBD 1, PSA 47.56, QED 0.86
Compound (SMILES): NC1=NC(c2ccc(F)cc2)Cc2ccccc21
InChIKey: KWMGDJOVVNCHIR-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Ability to inhibit conversion of [3H]L-Arg to [3H]L-citrulline catalyzed by inducible NOS (i NOS) from human DLD-1 cells
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 240.28, ALogP 2.83, HBA 2, HBD 1, PSA 38.38, QED 0.82
Compound (SMILES): CCCC(=O)Nc1ccccc1Oc1cccc(OC)c1
InChIKey: UXGVAIGAHMJCIK-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards human melatonin receptor type 1A
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 285.34, ALogP 4.23, HBA 3, HBD 1, PSA 47.56, QED 0.86
Compound (SMILES): CCCC(=O)Nc1cccc(Oc2cccc(OC)c2)c1
InChIKey: QYSMRHITELQHPB-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards human melatonin receptor type 1A
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 285.34, ALogP 4.23, HBA 3, HBD 1, PSA 47.56, QED 0.86
Compound (SMILES): COC(=O)c1cc(Nc2ccccc2)c(Nc2ccccc2)cc1C(=O)OC
InChIKey: WJWUNGQMBUGZHX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against recombinant tyrosine kinase EGF-R (EGF-R ICD)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.41, ALogP 4.75, HBA 6, HBD 2, PSA 76.66, QED 0.6
Compound (SMILES): CCN(CC)c1ccc(Nc2cc3c(cc2Nc2ccc(N(CC)CC)cc2)C(=O)NC3=O)cc1
InChIKey: ZIUKVZLABPRJTA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against recombinant tyrosine kinase EGF-R (EGF-R ICD)
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 471.61, ALogP 5.75, HBA 6, HBD 3, PSA 76.71, QED 0.33
Compound (SMILES): O=C1NC(=O)c2cc(Nc3ccc(O)cc3)c(Nc3ccc(O)cc3)cc21
InChIKey: TYLKNORJFZPIPX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against recombinant tyrosine kinase EGF-R (EGF-R ICD)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 361.36, ALogP 3.47, HBA 6, HBD 5, PSA 110.69, QED 0.36
Compound (SMILES): CCCC(=O)Nc1ccc(Nc2cccc3c2CCO3)cc1
InChIKey: BJAAWFITTQOGQA-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards human melatonin receptor type 1A
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 296.37, ALogP 4.1, HBA 3, HBD 2, PSA 50.36, QED 0.87
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(OC(C(=O)O)C(=O)O)cc1)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: SLHOPCQRHOGDFP-HHGQUTBBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against Protein-tyrosine phosphatase 1B-mediated dephosphorylation of phosphorylated insulin receptor using (CHO) cell line transfected with an expression plasmid encoding the normal human insulin receptor [CHO/HIRc]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 867.82, ALogP -3.56, HBA 13, HBD 12, PSA 413.42, QED 0.04
Compound (SMILES): CCn1ncc2c(NCc3ccc(OC)c(Cl)c3)c(C(=O)O)cnc21
InChIKey: IXXDIQQJJCDAKU-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 of human platelets
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 360.8, ALogP 3.42, HBA 6, HBD 2, PSA 89.27, QED 0.7
Compound (SMILES): CCn1ncc2c(NCc3ccc(OC)c(Cl)c3)c(C(=O)NC[C@@H]3CCCO3)cnc21
InChIKey: IIJWWYFKEQWSRO-HNNXBMFYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 of human platelets
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 443.94, ALogP 3.63, HBA 7, HBD 2, PSA 90.3, QED 0.55
Compound (SMILES): O=C1NC(=O)c2cc(Sc3ccccc3)c(Sc3ccccc3)cc21
InChIKey: HEUOZLPVHVQHOK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against recombinant tyrosine kinase EGF-R (EGF-R ICD)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.46, ALogP 4.87, HBA 4, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): C=CCOc1cccc2c1-c1ccc3c(c1C(CC=C)O2)C(C)=CC(C)(C)N3
InChIKey: SOCQBKFMZZQSJU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human glucocorticoid receptor (GR) was determined using [3H]dexamethasone as radioligand in SF-1 cells
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 373.5, ALogP 6.54, HBA 3, HBD 1, PSA 30.49, QED 0.6
Compound (SMILES): C=CCC1Oc2c(C=C)ccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: XOSVCJKDUIUUIB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human glucocorticoid receptor (GR) was determined using [3H]dexamethasone as radioligand in SF-1 cells
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 373.5, ALogP 6.62, HBA 3, HBD 1, PSA 30.49, QED 0.61
Compound (SMILES): NC(=O)c1ncn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)n1
InChIKey: IWUCXVSUMQZMFG-WVBYAZCYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 244.21, ALogP -3.01, HBA 8, HBD 4, PSA 143.72, QED 0.44
Compound (SMILES): Cc1ccc(C(Cn2ccnc2)O/C(S)=N\c2ccc(Cl)cc2)c(C)c1
InChIKey: ARKJDAOGCDNVCE-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05630
Assay: Inhibitory activity against bovine mitochondrial F1F0 ATP hydrolase
Measurement: IC50 = 31400 nM (pChEMBL 4.5)
Descriptors: MW 385.92, ALogP 5.53, HBA 4, HBD 1, PSA 39.41, QED 0.36
Compound (SMILES): Cc1ccc(NC(=S)OC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
InChIKey: SHVBGIJQWVPGND-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05630
Assay: Inhibitory activity against bovine mitochondrial F1F0 ATP hydrolase
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 406.34, ALogP 5.65, HBA 4, HBD 1, PSA 39.08, QED 0.56