lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(S(=O)(=O)O)cc3)[nH]c2n(CCC)c1=O
InChIKey: IWALGNIFYOBRKC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 392.44, ALogP 1.62, HBA 7, HBD 2, PSA 127.05, QED 0.61
Compound (SMILES): CCCCn1c(=O)[nH]c2[nH]c(-c3ccccc3)nc2c1=O
InChIKey: UGAWDWCYTZJBPQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]MSX-2 binding to rat adenosine A2A receptor
Measurement: Ki = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 284.32, ALogP 1.88, HBA 4, HBD 2, PSA 83.54, QED 0.77
Compound (SMILES): CCCn1c(=O)[nH]c2[nH]c(-c3ccccc3)nc2c1=O
InChIKey: LNATVXLECNOWHK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of 1 nM [3H]- N6 -(phenylisopropyl) adenosine binding to Adenosine A1 receptor in rat fat cell membrane
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 270.29, ALogP 1.49, HBA 4, HBD 2, PSA 83.54, QED 0.76
Compound (SMILES): Cn1c(=O)[nH]c2[nH]c(-c3ccccc3)nc2c1=O
InChIKey: UOOOWRVLSKCKGJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity for adenosine A2A receptor using [3H]-NECA in rat brain striatal membranes
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 242.24, ALogP 0.62, HBA 4, HBD 2, PSA 83.54, QED 0.66
Compound (SMILES): COC(=O)C(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)O
InChIKey: LZXTZCBHFMWPFD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against Protein tyrosine phosphatase 1B (PTP1B) over-expressed in intact Sf9 cell assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 558.31, ALogP 3.17, HBA 5, HBD 5, PSA 178.66, QED 0.13
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(OCc2ccccc2)OCc2ccccc2)cc1
InChIKey: VQTWLHOUTPXSJE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against Protein tyrosine phosphatase 1B (PTP1B) over-expressed in intact Sf9 cell assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 668.51, ALogP 7.06, HBA 4, HBD 4, PSA 133.52, QED 0.06
Compound (SMILES): Cn1c(=O)c2nc(-c3ccc(S(=O)(=O)O)cc3)[nH]c2n(C)c1=O
InChIKey: LXJSJIXZOAMHTG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity for human adenosine A3 receptor using [3H]-PBS-11 in CHO cell membranes
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 336.33, ALogP -0.13, HBA 7, HBD 2, PSA 127.05, QED 0.63
Compound (SMILES): C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O.[Br-].[Br-]
InChIKey: PTVCYHXWKZIOKB-UHFFFAOYSA-L
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 648.85, ALogP 6.38, HBA 4, HBD 0, PSA 74.76, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@H](NCc1c[nH]c2ccccc12)C(N)=O
InChIKey: FFEMNDCABCQPCS-ZDUSSCGKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 4 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 302.38, ALogP 0.37, HBA 3, HBD 6, PSA 132.81, QED 0.24
Compound (SMILES): N=C(N)NCCC[C@@H](NCc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: FELYKPDHPVGTIA-RPBOFIJWSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 5 receptor
Measurement: Ki = 56000 nM (pChEMBL 4.25)
Descriptors: MW 499.62, ALogP 2.26, HBA 4, HBD 7, PSA 161.91, QED 0.09
Compound (SMILES): NCCc1ccc(O)c(O)c1
InChIKey: VYFYYTLLBUKUHU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human dopamine D1 receptor expressed in HEK293T cells assessed as induction of cAMP levels after 30 mins by HTRF assay
Measurement: EC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 153.18, ALogP 0.6, HBA 3, HBD 3, PSA 66.48, QED 0.54
Compound (SMILES): CCCCn1c(=O)[nH]c2[nH]c(-c3ccc(S(=O)(=O)Oc4ccc([N+](=O)[O-])cc4)cc3)nc2c1=O
InChIKey: YERSTMYMPKDGOL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity for human adenosine A2B receptor using [3H]-PSB-298 in CHO cell membranes
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 485.48, ALogP 2.56, HBA 9, HBD 2, PSA 170.05, QED 0.22
Compound (SMILES): CCCn1c(=O)[nH]c2[nH]c(-c3ccc(S(=O)(=O)Oc4ccc([N+](=O)[O-])cc4)cc3)nc2c1=O
InChIKey: GRIXSFHJKXADFX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity for human adenosine A2B receptor using [3H]-PSB-298 in CHO cell membranes
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 471.45, ALogP 2.17, HBA 9, HBD 2, PSA 170.05, QED 0.23
Compound (SMILES): CCCCn1c(=O)[nH]c2[nH]c(-c3ccc(S(=O)(=O)Oc4cccc([N+](=O)[O-])c4)cc3)nc2c1=O
InChIKey: HDFLFLJPFXERPF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity for human adenosine A2B receptor using [3H]-PSB-298 in CHO cell membranes
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 485.48, ALogP 2.56, HBA 9, HBD 2, PSA 170.05, QED 0.22
Compound (SMILES): O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1
InChIKey: DKGZKTPJOSAWFA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 1595 nM (pChEMBL 5.800000190734863)
Descriptors: MW 395.48, ALogP 3.22, HBA 4, HBD 1, PSA 52.65, QED 0.76
Compound (SMILES): O=C(O)c1ccc(OCCn2ccnc2)cc1
InChIKey: XQGZSYKGWHUSDH-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: In vitro inhibition of thromboxane B2 production in rat whole blood.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 232.24, ALogP 1.66, HBA 4, HBD 1, PSA 64.35, QED 0.85
Compound (SMILES): C#CCN(C)C(C)Cc1ccccc1
InChIKey: MEZLKOACVSPNER-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI cells using p-tyramine as substrate after 15 mins by Amplex Red-based fluorescence assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 187.29, ALogP 2.18, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): N=C(N)NCCC[C@H](NCc1ccccc1)C(N)=O
InChIKey: MTAWEEYSKANUOL-NSHDSACASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 4 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 263.35, ALogP -0.11, HBA 3, HBD 5, PSA 117.02, QED 0.26
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC
InChIKey: BGRJTUBHPOOWDU-NSHDSACASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 by displacing [3H]spiperone radioligand in rat striatum
Measurement: Ki = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 341.43, ALogP 0.56, HBA 5, HBD 2, PSA 101.73, QED 0.79
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC
InChIKey: WAOQONBSWFLFPE-VIFPVBQESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro ability to inhibit the binding of [3H]spiperone to dopamine receptor D2 in rat striatal membranes.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 347.24, ALogP 2.92, HBA 4, HBD 2, PSA 61.8, QED 0.86
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(O)cccc1OC
InChIKey: MVWKVVFFVMXULU-NSHDSACASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity at Dopamine receptor D2 in rat by displacing [3H]- spiperone from rat striatal membrane
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 278.35, ALogP 1.61, HBA 4, HBD 2, PSA 61.8, QED 0.86
Compound (SMILES): CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1O
InChIKey: AADCDMQTJNYOSS-LBPRGKRZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 0.134 nM (pChEMBL 9.869999885559082)
Descriptors: MW 340.85, ALogP 2.83, HBA 4, HBD 2, PSA 61.8, QED 0.84
Compound (SMILES): CC(C)OC(=O)C(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)OC(C)C
InChIKey: SXNCVBDHXJTVDZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against Protein tyrosine phosphatase 1B (PTP1B) over-expressed in intact Sf9 cell assay
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 628.44, ALogP 4.82, HBA 6, HBD 4, PSA 167.66, QED 0.11
Compound (SMILES): O=C(OCc1ccccc1)C(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)OCc1ccccc1
InChIKey: SWCQFYUCSUACPW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against CD45 protein-tyrosine phosphatase
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 724.53, ALogP 6.4, HBA 6, HBD 4, PSA 167.66, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H](NCc1c[nH]c2ccccc12)C(N)=O
InChIKey: FFEMNDCABCQPCS-CYBMUJFWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 4 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 302.38, ALogP 0.37, HBA 3, HBD 6, PSA 132.81, QED 0.24
Compound (SMILES): N=C(N)NCCC[C@H](NCc1ccc2ccccc2c1)C(N)=O
InChIKey: QJRKIFLIXUVHJC-HNNXBMFYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 4 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 313.41, ALogP 1.05, HBA 3, HBD 5, PSA 117.02, QED 0.28
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(c2nnn[nH]2)n2nnc3ccccc32)cc1
InChIKey: NFYJBAFWWYMJRQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibitory activity against T cell protein tyrosine phosphatase
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 641.42, ALogP 3.63, HBA 8, HBD 5, PSA 200.23, QED 0.11
Compound (SMILES): COc1ccc(CN[C@@H](CCCN=C(N)N)C(N)=O)c(Cl)c1OC
InChIKey: GBZCHLZTBXEEFI-JTQLQIEISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 4 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 357.84, ALogP 0.35, HBA 5, HBD 4, PSA 137.98, QED 0.27
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(I)c1O
InChIKey: CANPFCFJURGKAX-JTQLQIEISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vivo binding affinity against dopamine (D2) receptor in rat caudate-putamen tissue using [3H]nemonapride as radioligand
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 404.25, ALogP 2.22, HBA 4, HBD 2, PSA 61.8, QED 0.74
Compound (SMILES): CN1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O
InChIKey: QHJLPOSPWKZACG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 by displacing [3H]spiperone
Measurement: Ki = 0.118 nM (pChEMBL 9.930000305175781)
Descriptors: MW 409.51, ALogP 3.56, HBA 4, HBD 0, PSA 43.86, QED 0.68
Compound (SMILES): NC(=O)NO
InChIKey: VSNHCAURESNICA-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 76.05, ALogP -0.96, HBA 2, HBD 3, PSA 75.35, QED 0.26
Compound (SMILES): CCSC(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: KJPRBAWNGKPDKH-YYSMLTSASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey renin in vitro.
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 656.91, ALogP 2.18, HBA 8, HBD 5, PSA 157.3, QED 0.16
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: HCAWPGARWVBULJ-IAGOWNOFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 39.3 nM (pChEMBL 7.409999847412109)
Descriptors: MW 314.47, ALogP 5.74, HBA 2, HBD 1, PSA 29.46, QED 0.57
Compound (SMILES): CCCOc1ccc2c(c1)[C@@H](c1ccc(OC)cc1OCC(=O)O)[C@H](C(=O)O)[C@H]2c1ccc2c(c1)OCO2
InChIKey: UUAVCCWBNUITBB-UPRLRBBYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Ability to displace endothelin ([125I]ET1) from human Endothelin A receptor
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 520.53, ALogP 4.65, HBA 7, HBD 2, PSA 120.75, QED 0.39
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(c2ccc3ccccc3n2)n2nnc3ccccc32)cc1
InChIKey: ZCFDJLHEIXJWMR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibitory activity against T cell protein tyrosine phosphatase
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 700.52, ALogP 6.66, HBA 6, HBD 4, PSA 158.66, QED 0.09
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(c2nc3ccccc3s2)n2nnc3ccccc32)cc1
InChIKey: GHQSTVDLTPVSRM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibitory activity against T cell protein tyrosine phosphatase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 706.55, ALogP 6.72, HBA 7, HBD 4, PSA 158.66, QED 0.09
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIKey: YJGVMLPVUAXIQN-XVVDYKMHSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 414.41, ALogP 2.41, HBA 8, HBD 1, PSA 92.68, QED 0.76
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@@H](c2ccccc2)C1
InChIKey: GOTMKOSCLKVOGG-OAHLLOKOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity towards rat Dopamine receptor D1 by [3H]SCH-23390 displacement.
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 287.79, ALogP 3.67, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NCc1ccc2ccccc2c1
InChIKey: NDGXLFMTOPBCAY-OAQYLSRUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 4 receptor
Measurement: Ki = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 343.43, ALogP 3.51, HBA 2, HBD 3, PSA 70.91, QED 0.5
Compound (SMILES): CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1
InChIKey: ANTSCNMPPGJYLG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity by displacement of [3H]Ro-151788 from recombinant human gamma-aminobutyric-acid A receptor alpha3,beta3,gamma2 stably expressed in L cells
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 299.76, ALogP 2.95, HBA 3, HBD 1, PSA 50.46, QED 0.65
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: P05631
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: P05631
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
Compound (SMILES): S=C(Nc1ccc(Cl)cc1Cl)NC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: BHEMVRCSAWIFRK-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0 ATP hydrolase
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 460.22, ALogP 6.22, HBA 3, HBD 2, PSA 41.88, QED 0.44
Compound (SMILES): N#CN/C(=N/c1cccc(Cl)c1)NC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: JWCDMFSLLGMXNN-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0 ATP hydrolase
Measurement: IC50 = 9170 nM (pChEMBL 5.039999961853027)
Descriptors: MW 433.73, ALogP 4.93, HBA 4, HBD 2, PSA 78.03, QED 0.26
Compound (SMILES): N#CN/C(=N\C(Cn1ccnc1)c1ccc(Cl)cc1Cl)Nc1cccc(Cl)c1Cl
InChIKey: RKMFUBJLERRRMH-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0 ATP hydrolase
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 468.18, ALogP 5.78, HBA 4, HBD 2, PSA 78.03, QED 0.22
Compound (SMILES): S=C(Nc1ccc(Cl)cc1Cl)OC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: QPVZQYVVFFACKF-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0 ATP hydrolase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 461.2, ALogP 6.65, HBA 4, HBD 1, PSA 39.08, QED 0.43
Compound (SMILES): N#CN/C(=N\C(Cn1ccnc1)c1ccc(Cl)cc1Cl)Nc1ccc(Cl)cc1
InChIKey: LVVNRRUXDJPRFW-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0 ATP hydrolase
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 433.73, ALogP 5.12, HBA 4, HBD 2, PSA 78.03, QED 0.25
Compound (SMILES): Cc1ccc(/N=C(/S)OC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(C)c1
InChIKey: BWVXSLXGPYLFJA-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0 ATP hydrolase
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 420.37, ALogP 6.18, HBA 4, HBD 1, PSA 39.41, QED 0.3
Compound (SMILES): S=C(Nc1ccccc1)OC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: ABADXGKFKYWYAX-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0 ATP hydrolase
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 392.31, ALogP 5.34, HBA 4, HBD 1, PSA 39.08, QED 0.59
Compound (SMILES): N#Cc1ccc(C(=O)C(Nc2ccc(Cl)cc2)NC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
InChIKey: DJTIBRWKPJKQCE-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0 ATP hydrolase
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 524.84, ALogP 6.37, HBA 6, HBD 2, PSA 82.74, QED 0.2
Compound (SMILES): N#Cc1cccc(C(=O)C(Nc2ccc(Cl)cc2)NC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c1
InChIKey: BLCSSYPEKDJKEN-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0 ATP hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 524.84, ALogP 6.37, HBA 6, HBD 2, PSA 82.74, QED 0.2
Compound (SMILES): N#CN/C(=N\C(Cn1ccnc1)c1cc(C(F)(F)F)ccc1C(F)(F)F)Nc1ccc(Cl)cc1Cl
InChIKey: QTGGFCDESWTBBI-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0 ATP hydrolase
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 535.28, ALogP 6.51, HBA 4, HBD 2, PSA 78.03, QED 0.13
Compound (SMILES): CCC(=O)C(Nc1ccc(Cl)cc1)NC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: XAQPOFUAMZOHGZ-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0 ATP hydrolase
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 451.79, ALogP 5.59, HBA 5, HBD 2, PSA 58.95, QED 0.42
Compound (SMILES): N#CN/C(=N/c1ccc(Cl)cc1Cl)NC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: CMYKFXHXERJCER-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0 ATP hydrolase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 468.18, ALogP 5.59, HBA 4, HBD 2, PSA 78.03, QED 0.22
Compound (SMILES): O=C(c1ccc(Cl)cc1)C(Nc1ccc(Cl)cc1)NC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: XKPZFHQUOCYFRH-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0 ATP hydrolase
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 534.27, ALogP 7.15, HBA 5, HBD 2, PSA 58.95, QED 0.18
Compound (SMILES): N#CN/C(=N\C(Cn1ccnc1)c1ccc(Cl)cc1Cl)Nc1ccccc1Cl
InChIKey: ACAOPZLYWSCNHC-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0 ATP hydrolase
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 433.73, ALogP 5.12, HBA 4, HBD 2, PSA 78.03, QED 0.25
Compound (SMILES): S=C(Nc1ccc(Cl)cc1)OC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: IOUBYYSILSOUNU-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0 ATP hydrolase
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 426.76, ALogP 6, HBA 4, HBD 1, PSA 39.08, QED 0.51
Compound (SMILES): O=C(Nc1ccc(Cl)cc1Cl)OC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: QEAYWQUFAJAIBT-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0 ATP hydrolase
Measurement: IC50 = 6770 nM (pChEMBL 5.170000076293945)
Descriptors: MW 445.13, ALogP 6.49, HBA 4, HBD 1, PSA 56.15, QED 0.49
Compound (SMILES): Cc1[nH]cnc1CN1c2ccccc2CN(Cc2ccc(C(C)(C)C)cc2)CC1CCc1ccccc1
InChIKey: WVMMDJDPEOYFFD-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase
Measurement: IC50 = 2352 nM (pChEMBL 5.630000114440918)
Descriptors: MW 492.71, ALogP 7.04, HBA 3, HBD 1, PSA 35.16, QED 0.3
Compound (SMILES): Cc1[nH]cnc1CN1c2ccccc2CN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1CCc1ccccc1
InChIKey: ATCZOHKTHRESBW-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 555.53, ALogP 6.24, HBA 4, HBD 1, PSA 69.3, QED 0.29
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3ccccc3N(Cc3c[nH]cn3)C(CCc3ccccc3)C2)cc1
InChIKey: AZPRVIIDMNLACN-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 502.64, ALogP 4.63, HBA 5, HBD 1, PSA 78.53, QED 0.38
Compound (SMILES): Cc1[nH]cnc1CN1c2ccccc2CN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1CCc1ccccc1
InChIKey: WWSSVYKRGKBYSL-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 542.75, ALogP 6.23, HBA 4, HBD 1, PSA 69.3, QED 0.3
Compound (SMILES): O=S(=O)(c1ccccc1)N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1
InChIKey: GMWYRWYOPACUFK-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 472.61, ALogP 4.62, HBA 4, HBD 1, PSA 69.3, QED 0.43
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2Cc3ccccc3N(Cc3c[nH]cn3)C(CCc3ccccc3)C2)cc1
InChIKey: LIUNHKQLKIOFTF-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase
Measurement: IC50 = 2981 nM (pChEMBL 5.53000020980835)
Descriptors: MW 529.67, ALogP 4.58, HBA 5, HBD 2, PSA 98.4, QED 0.35
Compound (SMILES): Cc1c(C(=O)N(C)CCC(=O)O)s/c(=N\C(=O)c2ccc(C(=N)N)cc2)n1C
InChIKey: KUAQHDLCRHDEOT-UZYVYHOESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Affinity for purified activated GPIIb/IIIa fibrinogen receptor in ELISA
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 403.46, ALogP 0.97, HBA 6, HBD 3, PSA 141.84, QED 0.49
Compound (SMILES): O=[N+]([O-])c1cccc(S(=O)(=O)N2Cc3ccccc3N(Cc3c[nH]cn3)C(CCc3ccccc3)C2)c1
InChIKey: DGSSBEGOQKDOPI-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase
Measurement: IC50 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 517.61, ALogP 4.53, HBA 6, HBD 1, PSA 112.44, QED 0.27
Compound (SMILES): Cc1c(C(=O)NCCC(=O)O)s/c(=N\C(=O)c2ccc(C(=N)N)cc2)n1Cc1ccccc1
InChIKey: ZSRGNUDELMAJFT-VYIQYICTSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Affinity for purified activated GPIIb/IIIa fibrinogen receptor in ELISA
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 465.54, ALogP 2.14, HBA 6, HBD 4, PSA 150.63, QED 0.3
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2Cc3ccccc3N(Cc3ncc[nH]3)C(CCc3ccccc3)C2)cc1
InChIKey: RHVJCBFPRBRDSX-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 528.72, ALogP 5.92, HBA 4, HBD 1, PSA 69.3, QED 0.32
Compound (SMILES): Cc1[nH]cnc1CN1c2ccccc2CN(S(=O)(=O)c2ccc(F)cc2)CC1CCc1ccccc1
InChIKey: OOQMUYRDXKMWLS-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 504.63, ALogP 5.07, HBA 4, HBD 1, PSA 69.3, QED 0.38
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N2Cc3ccccc3N(Cc3c[nH]cn3)C(CCc3ccccc3)C2)c(Cl)c1
InChIKey: DZWRYJPRGCJOAS-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase
Measurement: IC50 = 939 nM (pChEMBL 6.03000020980835)
Descriptors: MW 532.07, ALogP 5.15, HBA 5, HBD 1, PSA 93.09, QED 0.36
Compound (SMILES): Cn1c2c(s/c1=N\C(=O)c1ccc(C(=N)N)cc1)C(=O)N(CCC(=O)O)C2
InChIKey: OHYSAAPBMBXXQQ-JZJYNLBNSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Affinity for purified activated GPIIb/IIIa fibrinogen receptor in ELISA
Measurement: IC50 = 4.76 nM (pChEMBL 8.319999694824219)
Descriptors: MW 387.42, ALogP 0.54, HBA 6, HBD 3, PSA 141.84, QED 0.51
Compound (SMILES): Cc1c(CCC(=O)O)s/c(=N\C(=O)c2ccc(C(=N)N)cc2)n1C
InChIKey: KMVGGEMBEYLCFD-MNDPQUGUSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Affinity for purified activated GPIIb/IIIa fibrinogen receptor in ELISA
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 346.41, ALogP 1.44, HBA 5, HBD 3, PSA 121.53, QED 0.56
Compound (SMILES): N=C(N)c1ccc(C(=O)Nc2cccc(CCC(=O)O)c2)cc1
InChIKey: QKICCTXUZWAFQK-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Affinity for purified activated GPIIb/IIIa fibrinogen receptor in ELISA
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 311.34, ALogP 2.24, HBA 3, HBD 4, PSA 116.27, QED 0.48
Compound (SMILES): Cc1nc(N(C)C(=O)c2ccc(C(=N)N)cc2)sc1CCC(=O)O
InChIKey: XLDVJVWIKCPJPM-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Affinity for purified activated GPIIb/IIIa fibrinogen receptor in ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 346.41, ALogP 2.03, HBA 5, HBD 3, PSA 120.37, QED 0.55
Compound (SMILES): Cc1nc(CN2c3ccccc3CN(S(=O)(=O)c3ccc(F)cc3)CC2CCc2ccccc2)c[nH]1
InChIKey: QIBQNJKMUJGWIQ-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase
Measurement: IC50 = 9623 nM (pChEMBL 5.019999980926514)
Descriptors: MW 504.63, ALogP 5.07, HBA 4, HBD 1, PSA 69.3, QED 0.38
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1
InChIKey: YKHPFCVXIGYTRM-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 490.6, ALogP 4.76, HBA 4, HBD 1, PSA 69.3, QED 0.41
Compound (SMILES): CCn1c(C)c(C(=O)NCCC(=O)O)s/c1=N\C(=O)c1ccc(C(=N)N)cc1
InChIKey: UUAIRECMWIZNBH-PYCFMQQDSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Affinity for purified activated GPIIb/IIIa fibrinogen receptor in ELISA
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 403.46, ALogP 1.11, HBA 6, HBD 4, PSA 150.63, QED 0.4
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N2Cc3ccccc3N(Cc3c[nH]cn3)C(CCc3ccccc3)C2)cc1
InChIKey: XSKKRKKUTSKCGE-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 497.62, ALogP 4.49, HBA 5, HBD 1, PSA 93.09, QED 0.41
Compound (SMILES): CCCCn1c(C)c(C(=O)NCCC(=O)O)s/c1=N\C(=O)c1ccc(C(=N)N)cc1
InChIKey: SLBRICLACOVBRL-GFMRDNFCSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Affinity for purified activated GPIIb/IIIa fibrinogen receptor in ELISA
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 431.52, ALogP 1.89, HBA 6, HBD 4, PSA 150.63, QED 0.35
Compound (SMILES): O=S(=O)(c1cc(Cl)ccc1Cl)N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1
InChIKey: YAXSUZMCTBTSBP-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 541.5, ALogP 5.93, HBA 4, HBD 1, PSA 69.3, QED 0.32
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1
InChIKey: JRGUHOSLFBIWAQ-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase
Measurement: IC50 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 522.67, ALogP 5.78, HBA 4, HBD 1, PSA 69.3, QED 0.29
Compound (SMILES): CC(C)(C)c1ccc(CN2Cc3ccccc3N(Cc3c[nH]cn3)C(CCc3ccccc3)C2)cc1
InChIKey: CCTBRCWXVIUBNA-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase
Measurement: IC50 = 2138 nM (pChEMBL 5.670000076293945)
Descriptors: MW 478.68, ALogP 6.73, HBA 3, HBD 1, PSA 35.16, QED 0.32
Compound (SMILES): O=S(=O)(c1ccc(O)cc1)N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1
InChIKey: OFZIKAGJMKZCGO-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase
Measurement: IC50 = 667 nM (pChEMBL 6.179999828338623)
Descriptors: MW 488.61, ALogP 4.33, HBA 5, HBD 2, PSA 89.53, QED 0.4
Compound (SMILES): O=S(=O)(c1cccc2cccnc12)N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1
InChIKey: ZIZPPVVMLFRSCK-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase
Measurement: IC50 = 2935 nM (pChEMBL 5.53000020980835)
Descriptors: MW 523.66, ALogP 5.17, HBA 5, HBD 1, PSA 82.19, QED 0.32
Compound (SMILES): Cc1nc(NC(=O)c2ccc(C(=N)N)cc2)sc1CCC(=O)O
InChIKey: NXTXRLGABIDNIS-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Affinity for purified activated GPIIb/IIIa fibrinogen receptor in ELISA
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 332.39, ALogP 2.01, HBA 5, HBD 4, PSA 129.16, QED 0.47
Compound (SMILES): O=S(=O)(c1cccc2nonc12)N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1
InChIKey: VGARCTAIYARSNF-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase
Measurement: IC50 = 1777 nM (pChEMBL 5.75)
Descriptors: MW 514.61, ALogP 4.16, HBA 7, HBD 1, PSA 108.22, QED 0.35
Compound (SMILES): O=S(=O)(c1cccs1)N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1
InChIKey: DUQYLOPGLOOVAP-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase
Measurement: IC50 = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 478.64, ALogP 4.68, HBA 5, HBD 1, PSA 69.3, QED 0.42
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2Cc3ccccc3N(Cc3c[nH]cn3)C(CCc3ccccc3)C2)cc1
InChIKey: YQGNXQWPWJAAKQ-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 528.72, ALogP 5.92, HBA 4, HBD 1, PSA 69.3, QED 0.32
Compound (SMILES): O=S(=O)(N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1)C(F)(F)F
InChIKey: RTOXSJOYXMFDNR-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 464.51, ALogP 4.08, HBA 4, HBD 1, PSA 69.3, QED 0.6
Compound (SMILES): O=S(=O)(Cc1ccccc1)N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1
InChIKey: KVWMHJWVMWYMFJ-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase
Measurement: IC50 = 2405 nM (pChEMBL 5.619999885559082)
Descriptors: MW 486.64, ALogP 4.76, HBA 4, HBD 1, PSA 69.3, QED 0.39
Compound (SMILES): O=C(c1cc2ccccc2[nH]1)c1cc2cc(O)ccc2[nH]1
InChIKey: AALNCHNFTKRFEL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 276.3, ALogP 3.59, HBA 2, HBD 3, PSA 68.88, QED 0.49
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccc(O)cc1
InChIKey: UAHGNXFYLAJDIN-IZZDOVSWSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding by measuring rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric analysis
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 224.26, ALogP 3.29, HBA 2, HBD 1, PSA 37.3, 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: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibitory activity against NADH oxidase in beef heart mitochondrial complex I.
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 394.42, ALogP 3.7, HBA 6, HBD 0, PSA 63.22, QED 0.74
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: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.34, ALogP 5.65, HBA 4, HBD 1, PSA 39.08, QED 0.56
Compound (SMILES): S=C(Nc1ccc(Cl)cc1Cl)NC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: BHEMVRCSAWIFRK-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 460.22, ALogP 6.22, HBA 3, HBD 2, PSA 41.88, QED 0.44
Compound (SMILES): N#CN/C(=N/c1cccc(Cl)c1)NC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: JWCDMFSLLGMXNN-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.73, ALogP 4.93, HBA 4, HBD 2, PSA 78.03, QED 0.26
Compound (SMILES): N#CN/C(=N\C(Cn1ccnc1)c1ccc(Cl)cc1Cl)Nc1cccc(Cl)c1Cl
InChIKey: RKMFUBJLERRRMH-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 468.18, ALogP 5.78, HBA 4, HBD 2, PSA 78.03, QED 0.22
Compound (SMILES): S=C(Nc1ccc(Cl)cc1Cl)OC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: QPVZQYVVFFACKF-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 461.2, ALogP 6.65, HBA 4, HBD 1, PSA 39.08, QED 0.43
Compound (SMILES): N#CN/C(=N\C(Cn1ccnc1)c1ccc(Cl)cc1Cl)Nc1ccc(Cl)cc1
InChIKey: LVVNRRUXDJPRFW-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.73, ALogP 5.12, HBA 4, HBD 2, PSA 78.03, QED 0.25
Compound (SMILES): Cc1ccc(/N=C(/S)OC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(C)c1
InChIKey: BWVXSLXGPYLFJA-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.37, ALogP 6.18, HBA 4, HBD 1, PSA 39.41, QED 0.3
Compound (SMILES): S=C(Nc1ccccc1)OC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: ABADXGKFKYWYAX-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.31, ALogP 5.34, HBA 4, HBD 1, PSA 39.08, QED 0.59
Compound (SMILES): N#Cc1ccc(C(=O)C(Nc2ccc(Cl)cc2)NC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
InChIKey: DJTIBRWKPJKQCE-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 524.84, ALogP 6.37, HBA 6, HBD 2, PSA 82.74, QED 0.2
Compound (SMILES): N#Cc1cccc(C(=O)C(Nc2ccc(Cl)cc2)NC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c1
InChIKey: BLCSSYPEKDJKEN-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 524.84, ALogP 6.37, HBA 6, HBD 2, PSA 82.74, QED 0.2
Compound (SMILES): N#CN/C(=N\C(Cn1ccnc1)c1cc(C(F)(F)F)ccc1C(F)(F)F)Nc1ccc(Cl)cc1Cl
InChIKey: QTGGFCDESWTBBI-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 535.28, ALogP 6.51, HBA 4, HBD 2, PSA 78.03, QED 0.13
Compound (SMILES): CCC(=O)C(Nc1ccc(Cl)cc1)NC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: XAQPOFUAMZOHGZ-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 451.79, ALogP 5.59, HBA 5, HBD 2, PSA 58.95, QED 0.42
Compound (SMILES): N#CN/C(=N/c1ccc(Cl)cc1Cl)NC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: CMYKFXHXERJCER-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 468.18, ALogP 5.59, HBA 4, HBD 2, PSA 78.03, QED 0.22
Compound (SMILES): O=C(c1ccc(Cl)cc1)C(Nc1ccc(Cl)cc1)NC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: XKPZFHQUOCYFRH-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 534.27, ALogP 7.15, HBA 5, HBD 2, PSA 58.95, QED 0.18
Compound (SMILES): N#CN/C(=N\C(Cn1ccnc1)c1ccc(Cl)cc1Cl)Nc1ccccc1Cl
InChIKey: ACAOPZLYWSCNHC-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.73, ALogP 5.12, HBA 4, HBD 2, PSA 78.03, QED 0.25
Compound (SMILES): S=C(Nc1ccc(Cl)cc1)OC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: IOUBYYSILSOUNU-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.76, ALogP 6, HBA 4, HBD 1, PSA 39.08, QED 0.51
Compound (SMILES): O=C(Nc1ccc(Cl)cc1Cl)OC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: QEAYWQUFAJAIBT-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 445.13, ALogP 6.49, HBA 4, HBD 1, PSA 56.15, QED 0.49
Compound (SMILES): Cc1[nH]cnc1CN1c2ccccc2CN(Cc2ccc(C(C)(C)C)cc2)CC1CCc1ccccc1
InChIKey: WVMMDJDPEOYFFD-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 492.71, ALogP 7.04, HBA 3, HBD 1, PSA 35.16, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3ccccc3N(Cc3c[nH]cn3)C(CCc3ccccc3)C2)cc1
InChIKey: AZPRVIIDMNLACN-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 502.64, ALogP 4.63, HBA 5, HBD 1, PSA 78.53, QED 0.38
Compound (SMILES): O=S(=O)(c1ccccc1)N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1
InChIKey: GMWYRWYOPACUFK-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.61, ALogP 4.62, HBA 4, HBD 1, PSA 69.3, QED 0.43
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2Cc3ccccc3N(Cc3c[nH]cn3)C(CCc3ccccc3)C2)cc1
InChIKey: LIUNHKQLKIOFTF-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 529.67, ALogP 4.58, HBA 5, HBD 2, PSA 98.4, QED 0.35
Compound (SMILES): Cc1c(C(=O)N(C)CCC(=O)O)s/c(=N\C(=O)c2ccc(C(=N)N)cc2)n1C
InChIKey: KUAQHDLCRHDEOT-UZYVYHOESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding to [125I]- fibrinogen by washed platelet fibrinogen receptor
Measurement: IC50 = 51.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 403.46, ALogP 0.97, HBA 6, HBD 3, PSA 141.84, QED 0.49
Compound (SMILES): O=[N+]([O-])c1cccc(S(=O)(=O)N2Cc3ccccc3N(Cc3c[nH]cn3)C(CCc3ccccc3)C2)c1
InChIKey: DGSSBEGOQKDOPI-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 517.61, ALogP 4.53, HBA 6, HBD 1, PSA 112.44, QED 0.27
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2Cc3ccccc3N(Cc3ncc[nH]3)C(CCc3ccccc3)C2)cc1
InChIKey: RHVJCBFPRBRDSX-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 528.72, ALogP 5.92, HBA 4, HBD 1, PSA 69.3, QED 0.32