lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CC(NC(=O)CNC(=O)CCCCNc1ccccn1)c1ccc(-c2ccccc2)cc1
InChIKey: OTRLSMNUUKTGCC-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibronectin binding to recombinant human alphaV-beta6 integrin
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 474.56, ALogP 3.78, HBA 5, HBD 4, PSA 120.42, QED 0.28
Compound (SMILES): COC(=O)Nc1nc2cc(C(=O)c3cccs3)ccc2[nH]1
InChIKey: KYRVNWMVYQXFEU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 301.33, ALogP 3.03, HBA 5, HBD 2, PSA 84.08, QED 0.73
Compound (SMILES): Cl.O=C([C@H]1CCCN1)N1CCCC1P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: OGZVWBKIFDNFSW-FVXGQCTOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of human Dipeptidylpeptidase IV.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 400.42, ALogP 4.04, HBA 5, HBD 1, PSA 67.87, QED 0.74
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCNC(=O)CCC(=O)ON4C(=O)CCC4=O)cc3)[nH]c2n(CCC)c1=O
InChIKey: MOGTXGUWGVLZSH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor using [3H]N6-(phenylisopropyl)adenosine (R)-[3H]-PIA as a radioligand in rat brain.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 625.64, ALogP 0.37, HBA 12, HBD 3, PSA 203.79, QED 0.16
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCNC(=O)c4ccc(CBr)cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: MFMZGNCIFQTXIZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor using [3H]N6-(phenylisopropyl)adenosine (R)-[3H]-PIA as a radioligand in rat brain.
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 625.52, ALogP 3.19, HBA 8, HBD 3, PSA 140.11, QED 0.15
Compound (SMILES): COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1
InChIKey: ZNNLBTZKUZBEKO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 494.01, ALogP 3.64, HBA 5, HBD 3, PSA 113.6, QED 0.52
Compound (SMILES): CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1
InChIKey: WPSYTTKBGAZSCX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 338.99, ALogP 6.49, HBA 0, HBD 0, PSA 0, QED 0.28
Compound (SMILES): Cc1ccnc(NCCCCC(=O)NNC(=O)CC(CC(=O)O)c2cc(Cl)cc(Cl)c2)c1
InChIKey: YQIZMAFWDNCDLY-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibronectin binding to recombinant human alphaV-beta6 integrin
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 481.38, ALogP 4.08, HBA 5, HBD 4, PSA 120.42, QED 0.28
Compound (SMILES): CC(=O)Nc1cccc(OP(=O)(Oc2cccc(NC(C)=O)c2)C2CCCN2C(=O)C2CCCN2)c1.Cl
InChIKey: IIDNLDQRSMVSAG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of human Dipeptidylpeptidase IV.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 514.52, ALogP 3.95, HBA 7, HBD 3, PSA 126.07, QED 0.46
Compound (SMILES): Cc1ccnc(NCCCCC(=O)NNC(=O)NC(CC(=O)O)c2cc(Cl)cc(Cl)c2)c1
InChIKey: VNWMBEFZMNRHEI-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibronectin binding to recombinant human alphaV-beta6 integrin
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 482.37, ALogP 3.83, HBA 5, HBD 5, PSA 132.45, QED 0.26
Compound (SMILES): Oc1cccc(N/C(S)=N/c2ccccc2)c1
InChIKey: BTFREYNHBKXMCJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 244.32, ALogP 3.42, HBA 2, HBD 3, PSA 44.62, QED 0.43
Compound (SMILES): COC(=O)CCNC(=O)c1ccc(OP(=O)(Oc2ccc(C(=O)NCCC(=O)OC)cc2)C2CCCN2C(=O)C2CCCN2)cc1.Cl
InChIKey: PAHPEJMJHNZAMA-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of human Dipeptidylpeptidase IV.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 658.65, ALogP 2.62, HBA 11, HBD 3, PSA 178.67, QED 0.2
Compound (SMILES): Cc1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2cccc(N)c2)c1
InChIKey: VUTDEGWVHOPSSJ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Binding affinity towards Cholecystokinin type B receptor (CCK-B) receptor in mouse cerebral cortex using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 400.44, ALogP 3.42, HBA 6, HBD 4, PSA 114.07, QED 0.31
Compound (SMILES): CCOC(=O)CNC(=O)c1ccc(OP(=O)(Oc2ccc(C(=O)NCC(=O)OCC)cc2)C2CCCN2C(=O)C2CCCN2)cc1.Cl
InChIKey: HZXZXJPYSODQEJ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of human Dipeptidylpeptidase IV.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 658.64, ALogP 2.62, HBA 11, HBD 3, PSA 178.67, QED 0.2
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCN=C(S)Nc4ccc(C)cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: GGAFZHKYWSKHNN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor using [3H]N6-(phenylisopropyl)adenosine (R)-[3H]-PIA as a radioligand in rat brain.
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 577.71, ALogP 3.57, HBA 8, HBD 4, PSA 135.4, QED 0.09
Compound (SMILES): Cc1ccnc(NCCCC(=O)NCC(=O)NC(CC(=O)O)c2cccc(OC(F)(F)F)c2)c1
InChIKey: DPRPMOCPAJEXJM-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibronectin binding to recombinant human alphaV-beta6 integrin
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 482.46, ALogP 2.93, HBA 6, HBD 4, PSA 129.65, QED 0.34
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCNC(=O)CCCN4C(=O)C=CC4=O)cc3)[nH]c2n(CCC)c1=O
InChIKey: CIENBFMQYFGVGP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor using [3H]N6-(phenylisopropyl)adenosine (R)-[3H]-PIA as a radioligand in rat brain.
Measurement: Ki = 37.8 nM (pChEMBL 7.420000076293945)
Descriptors: MW 593.64, ALogP 0.69, HBA 10, HBD 3, PSA 177.49, QED 0.17
Compound (SMILES): COP(=O)(Oc1ccccc1-c1ccccc1O)C1CCCN1C(=O)[C@@H]1CCCN1.Cl
InChIKey: DDZJFWFKAKBGCE-BDBRXXPKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of human Dipeptidylpeptidase IV.
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 430.44, ALogP 3.98, HBA 6, HBD 2, PSA 88.1, QED 0.67
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCN=C(S)Nc4cccc(N=C=S)c4)cc3)[nH]c2n(CCC)c1=O
InChIKey: OKFOOQXOTKWKJI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor using [3H]N6-(phenylisopropyl)adenosine (R)-[3H]-PIA as a radioligand in rat brain.
Measurement: Ki = 2.39 nM (pChEMBL 8.619999885559082)
Descriptors: MW 620.76, ALogP 4, HBA 10, HBD 4, PSA 147.76, QED 0.06
Compound (SMILES): CC[C@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(O)cc1
InChIKey: PBBGSZCBWVPOOL-HDICACEKSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 270.37, ALogP 4.79, HBA 2, HBD 2, PSA 40.46, QED 0.82
Compound (SMILES): CN(C(=O)[C@H](Cc1ccc(C(N)NN)cc1)NS(=O)(=O)c1ccc2cc3ccccc3cc2c1)C1CCCC1
InChIKey: VHEBKCZPCCYFHX-XLTVJXRZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity was determined against human thrombin
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 545.71, ALogP 3.7, HBA 6, HBD 4, PSA 130.55, QED 0.11
Compound (SMILES): COc1ccc(Cn2cnc3c2C(OCc2cccc(C)c2)N(C)N(C)C=N3)cc1
InChIKey: KBYPHDBPQQXYGY-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Binding affinity towards calf spleen adenosine deaminase was determined
Measurement: Ki = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 405.5, ALogP 3.92, HBA 7, HBD 0, PSA 55.12, QED 0.62
Compound (SMILES): Cl.O=C([C@@H]1CCCN1)N1CCCC1P1(=O)Oc2ccccc2-c2ccccc2O1
InChIKey: WGXYSHREYNGDNH-KIJCEBLBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of human Dipeptidylpeptidase IV.
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 398.4, ALogP 4.02, HBA 5, HBD 1, PSA 67.87, QED 0.77
Compound (SMILES): COc1ccc(OP(=O)(Oc2ccc(OC)cc2)C2CCCN2C(=O)C2CCCN2)cc1.Cl
InChIKey: QBTPTSCAYHKIBN-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of human Dipeptidylpeptidase IV.
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 460.47, ALogP 4.06, HBA 7, HBD 1, PSA 86.33, QED 0.59
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCNC(=O)CCSSc4ccccn4)cc3)[nH]c2n(CCC)c1=O
InChIKey: ZXWRZUMNHWSAME-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor using [3H]N6-(phenylisopropyl)adenosine (R)-[3H]-PIA as a radioligand in rat brain.
Measurement: Ki = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 625.78, ALogP 3.21, HBA 11, HBD 3, PSA 153, QED 0.13
Compound (SMILES): CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1
InChIKey: IXTMWRCNAAVVAI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: K+ channel blocking activity in human embryonic kidney cells expressing HERG Kv11.1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 441.58, ALogP 1.98, HBA 6, HBD 2, PSA 104.81, QED 0.55
Compound (SMILES): CS[C@@H]1[C@@H](N)[C@@H](O)[C@@H](O)[C@H]1O
InChIKey: BLOFGONIVNXZME-YDMGZANHSA-N
Target: Mannosyl-oligosaccharide alpha-1,2-mannosidase isoform B (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P53624
Assay: Inhibition of Drosophila melanogaster GM2b by spectrophotometry
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 179.24, ALogP -1.86, HBA 5, HBD 4, PSA 86.71, QED 0.38
Compound (SMILES): CCN[C@H]1C[C@H](CC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: QJVMDMFIKVECCV-CBAPKCEASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Compound was evaluated for the inhibitory constant towards Human Carbonic anhydrase II (HCA II)
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 338.48, ALogP 1, HBA 6, HBD 2, PSA 106.33, QED 0.85
Compound (SMILES): CCCNC(=O)c1ccc(OP(=O)(Oc2ccc(C(=O)NCCC)cc2)C2CCCN2C(=O)C2CCCN2)cc1.Cl
InChIKey: VQHVRAVJFOIHKK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of human Dipeptidylpeptidase IV.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 570.63, ALogP 4.32, HBA 7, HBD 3, PSA 126.07, QED 0.32
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCN=C(S)Nc4c(F)c(F)c(F)c(F)c4F)cc3)[nH]c2n(CCC)c1=O
InChIKey: FDKYNFWPKTZWCB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor using [3H]-N6 -(phenylisopropyl)-adenosine (R)-[3H]-PIA in rat brain.
Measurement: Ki = 9.07 nM (pChEMBL 8.039999961853027)
Descriptors: MW 653.63, ALogP 3.96, HBA 8, HBD 4, PSA 135.4, QED 0.03
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCNC(=O)CNC(=O)CCCN4C(=O)C=CC4=O)cc3)[nH]c2n(CCC)c1=O
InChIKey: RCGRHTLONKGEDJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor using [3H]-N6 -(phenylisopropyl)-adenosine (R)-[3H]-PIA in rat brain.
Measurement: Ki = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 650.69, ALogP -0.19, HBA 11, HBD 4, PSA 206.59, QED 0.11
Compound (SMILES): CC(C)CN[C@@H]1CCS(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: JFLUCCKXAYBETQ-SECBINFHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Compound was evaluated for the inhibitory activity against Human Carbonic anhydrase II (HCA II)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 338.48, ALogP 0.86, HBA 6, HBD 2, PSA 106.33, QED 0.85
Compound (SMILES): CC(C)CN[C@H]1CCS(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: JFLUCCKXAYBETQ-VIFPVBQESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Tested for ability to inhibit human erythrocyte carbonic-anhydrase-II- (HCA II) catalyzed carbon dioxide hydration
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 338.48, ALogP 0.86, HBA 6, HBD 2, PSA 106.33, QED 0.85
Compound (SMILES): c1ccc(C2(N3CCCCC3)CCCCC2)cc1
InChIKey: JTJMJGYZQZDUJJ-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Mechanism based inhibition of human cytochrome P450 2B6
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 243.39, ALogP 4.33, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): COc1ccc(COC2c3c(ncn3Cc3ccc(OC)cc3)N=CN(C)N2C)cc1
InChIKey: CLPKSEJPYWUGKC-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Binding affinity towards calf spleen adenosine deaminase was determined
Measurement: Ki = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 421.5, ALogP 3.62, HBA 8, HBD 0, PSA 64.35, QED 0.58
Compound (SMILES): CN(C)Cc1ccc(CSCCNc2n[s+]([O-])nc2N)o1
InChIKey: IZTBLLPMEZOKSV-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: In vitro inhibition of Histamine H2 receptor by measuring its ability to block the histamine-stimulated adenylate cyclase of guinea pig hippocampal homogenate
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 329.45, ALogP 1.79, HBA 8, HBD 2, PSA 103.27, QED 0.56
Compound (SMILES): COc1ccc(Cn2cnc3c2C(OC(C)C)N(C)N(C)C=N3)cc1
InChIKey: PKNKCBOJTVRSOH-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Binding affinity towards calf spleen adenosine deaminase was determined
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 343.43, ALogP 2.82, HBA 7, HBD 0, PSA 55.12, QED 0.84
Compound (SMILES): c1ccc(CCCN2CCC(COC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: YIBSWHXDLQTAHE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at dopamine transporter from rat striatal membrane tissue by [3H]CFT displacement.
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 399.58, ALogP 6.14, HBA 2, HBD 0, PSA 12.47, QED 0.43
Compound (SMILES): O=C(O)CC(NC(=O)CNC(=O)CCCNc1ccccn1)c1cccc([N+](=O)[O-])c1
InChIKey: LXRNNOYGXXYOIM-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibronectin binding to recombinant human alphaV-beta6 integrin
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 429.43, ALogP 1.63, HBA 7, HBD 4, PSA 163.56, QED 0.22
Compound (SMILES): Cc1ccnc(NCCCCC(=O)NNC(=O)CC(CC(=O)O)c2ccc(-c3ccccc3)cc2)c1
InChIKey: PACDIVMUVSJXND-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibronectin binding to recombinant human alphaV-beta6 integrin
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 488.59, ALogP 4.44, HBA 5, HBD 4, PSA 120.42, QED 0.22
Compound (SMILES): Cl.O=C([C@@H]1CCCN1)N1CCCC1P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: OGZVWBKIFDNFSW-CQLADDOKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of human Dipeptidylpeptidase IV.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.42, ALogP 4.04, HBA 5, HBD 1, PSA 67.87, QED 0.74
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCNCCSSC(=O)CCC(=O)ON4C(=O)CCC4=O)cc3)[nH]c2n(CCC)c1=O
InChIKey: BCDTTXGAJHVPDS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor using [3H]N6-(phenylisopropyl)adenosine (R)-[3H]-PIA as a radioligand in rat brain.
Measurement: Ki = 54.9 nM (pChEMBL 7.260000228881836)
Descriptors: MW 717.83, ALogP 1.75, HBA 15, HBD 3, PSA 203.79, QED 0.09
Compound (SMILES): CS(=O)(=O)Nc1ccc(OP(=O)(Oc2ccc(NS(C)(=O)=O)cc2)C2CCCN2C(=O)C2CCCN2)cc1.Cl
InChIKey: MAHDVDKZHBKECT-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of human Dipeptidylpeptidase IV.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 586.63, ALogP 2.78, HBA 9, HBD 3, PSA 160.21, QED 0.36
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCN=C(S)Nc4ccc(C#N)cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: JZTJRTSOBOUJRK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor using [3H]N6-(phenylisopropyl)adenosine (R)-[3H]-PIA as a radioligand in rat brain.
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 588.69, ALogP 3.14, HBA 9, HBD 4, PSA 159.19, QED 0.09
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCN=C(S)Nc4ccc(OC)cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: IGTGFTAHCWYXQW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor using [3H]N6-(phenylisopropyl)adenosine (R)-[3H]-PIA as a radioligand in rat brain.
Measurement: Ki = 33.2 nM (pChEMBL 7.480000019073486)
Descriptors: MW 593.71, ALogP 3.27, HBA 9, HBD 4, PSA 144.63, QED 0.08
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCN=C(S)Nc4ccc(N=C=S)cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: VPDIZCBBZYUENG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor using [3H]N6-(phenylisopropyl)adenosine (R)-[3H]-PIA as a radioligand in rat brain.
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 620.76, ALogP 4, HBA 10, HBD 4, PSA 147.76, QED 0.06
Compound (SMILES): Cc1ccnc(NCCCCCCC(=O)NC(CC(=O)O)c2cccc([N+](=O)[O-])c2)c1
InChIKey: QXUZEPOJJWMXPE-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibronectin binding to recombinant human alphaV-beta6 integrin
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 428.49, ALogP 3.99, HBA 6, HBD 3, PSA 134.46, QED 0.25
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCC=O)cc3)[nH]c2n(CCC)c1=O
InChIKey: LKQWIGZXIXDTBK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for A1 adenosine receptor using [3H]-N6 -(phenylisopropyl)-adenosine (R)-[3H]-PIA in rat brain
Measurement: Ki = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 427.46, ALogP 1.07, HBA 8, HBD 2, PSA 128.08, QED 0.47
Compound (SMILES): CCN(Cc1ccc(S(=O)(=O)N2CCNCC2)cc1)c1ccc2c3c(cccc13)C(=O)N2
InChIKey: WMRFGDPYELNHRJ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Compound was evaluated for the inhibitory constant of human thymidylate synthase
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 450.56, ALogP 3.03, HBA 5, HBD 2, PSA 81.75, QED 0.6
Compound (SMILES): CN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: PYXFWOIZPYXNRU-FSPLSTOPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Compound was evaluated for the inhibitory constant towards Human Carbonic anhydrase II (HCA II)
Measurement: Ki = 1.88 nM (pChEMBL 8.729999542236328)
Descriptors: MW 310.42, ALogP 0.22, HBA 6, HBD 2, PSA 106.33, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: XEFORNHNQOHGSE-CJRSTVEYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against recombinant HIV-1 Protease
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 500.64, ALogP 3.98, HBA 6, HBD 4, PSA 117.12, QED 0.41
Compound (SMILES): COC(=O)c1cc(NC(=O)Cn2cc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc32)cn1C
InChIKey: IUUWQNDMLPGXNH-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 521.53, ALogP 3.45, HBA 7, HBD 3, PSA 127.22, QED 0.23
Compound (SMILES): COC(=O)C[C@@H](c1ccc(OC)nc1)N(C)C(=O)CCCCc1nc2c(cc1C#N)CCCN2
InChIKey: NABVVTOOBQEZGR-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]L-775,219 from human recombinant alphaV-beta3 integrin
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 465.55, ALogP 3.19, HBA 8, HBD 1, PSA 117.44, QED 0.42
Compound (SMILES): C[C@H]1C[C@H](N)c2cc(S(N)(=O)=O)sc2S1(=O)=O
InChIKey: HVURBRAECUMAHY-NJGYIYPDSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Compound was evaluated for the inhibitory constant towards Human Carbonic anhydrase II (HCA II)
Measurement: Ki = 1.52 nM (pChEMBL 8.819999694824219)
Descriptors: MW 296.4, ALogP -0.04, HBA 6, HBD 2, PSA 120.32, QED 0.75
Compound (SMILES): CCC[C@@H]1C[C@H](NCC)c2cc(S(N)(=O)=O)sc2S1(=O)=O
InChIKey: BGHZCMPGDRVLBO-SCZZXKLOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Compound was evaluated for the inhibitory constant towards Human Carbonic anhydrase II (HCA II)
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 352.5, ALogP 1.39, HBA 6, HBD 2, PSA 106.33, QED 0.83
Compound (SMILES): COC(=O)C[C@@H](c1ccc(OC)nc1)N(C)C(=O)CCCCc1ccc2c(n1)NCCC2
InChIKey: OHKIVHLQMSGSHE-FQEVSTJZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]L-775,219 from human recombinant alphaV-beta3 integrin
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 440.54, ALogP 3.32, HBA 7, HBD 1, PSA 93.65, QED 0.45
Compound (SMILES): Cc1ccnc(NCCCC(=O)NCC(=O)NC(CC(=O)O)c2ccc(-c3cccc4ccccc34)cc2)c1
InChIKey: LZXHGKPQGMADDV-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibronectin binding to recombinant human alphaV-beta6 integrin
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 524.62, ALogP 4.85, HBA 5, HBD 4, PSA 120.42, QED 0.2
Compound (SMILES): COC(=O)C[C@@H](c1ccc(OC)nc1)N(C)C(=O)CCCCc1nc2c(cc1[N+](=O)[O-])CCCN2
InChIKey: PGSNGOGCWPCEDH-IBGZPJMESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]L-775,219 from human recombinant alphaV-beta3 integrin
Measurement: IC50 = 36.7 nM (pChEMBL 7.429999828338623)
Descriptors: MW 485.54, ALogP 3.23, HBA 9, HBD 1, PSA 136.79, QED 0.22
Compound (SMILES): CN(C)/N=N/c1[nH]cnc1C(N)=O
InChIKey: FDKXTQMXEQVLRF-ZHACJKMWSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 182.19, ALogP 0.07, HBA 4, HBD 2, PSA 99.73, QED 0.51
Compound (SMILES): CCN[C@@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: IAVUPMFITXYVAF-POYBYMJQSA-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 324.45, ALogP 0.61, HBA 6, HBD 2, PSA 106.33, QED 0.85
Compound (SMILES): COC(=O)C[C@@H](c1ccc(OC)nc1)N(C)C(=O)CCCCc1nc2c(cc1Br)CCCN2
InChIKey: CICPWOGAFQCAEW-FQEVSTJZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]L-775,219 from human recombinant alphaV-beta3 integrin
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 519.44, ALogP 4.08, HBA 7, HBD 1, PSA 93.65, QED 0.37
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: XEFORNHNQOHGSE-NEWJYFPISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-1 protease
Measurement: Ki = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 500.64, ALogP 3.98, HBA 6, HBD 4, PSA 117.12, QED 0.41
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: XEFORNHNQOHGSE-ZJZGAYNASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against recombinant HIV-1 Protease
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 500.64, ALogP 3.98, HBA 6, HBD 4, PSA 117.12, QED 0.41
Compound (SMILES): CCC/N=c1\c(O)c(O)\c1=N/[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O
InChIKey: QCBJKSPBZMFARB-WSMAPWEXSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of very late antigen-4 (VLA-4)/vascular cell adhesion molecule-1(VCAM -1) interaction
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 477.34, ALogP 3.77, HBA 6, HBD 3, PSA 111.71, QED 0.43
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: IJCBNPJVZHJGCE-VXKWHMMOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 470.61, ALogP 4.62, HBA 5, HBD 3, PSA 96.89, QED 0.52
Compound (SMILES): OCC1OC(n2cnc3c(O)ncnc32)C(O)C1O
InChIKey: UGQMRVRMYYASKQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11906.1 nM (pChEMBL 4.920000076293945)
Descriptors: MW 268.23, ALogP -1.86, HBA 9, HBD 4, PSA 133.75, QED 0.5
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: OIRDTQYFTABQOQ-KQYNXXCUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of [3H]N6-cyclohexyladenosine to adenosine A1 receptor of rat whole brain membranes.
Measurement: Ki = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 267.25, ALogP -1.98, HBA 9, HBD 4, PSA 139.54, QED 0.49
Compound (SMILES): CNC1=Nc2ccc(N(C)Cc3ccc(S(=O)(=O)N4CCOCC4)cc3)c3c(C)ccc1c23
InChIKey: FJBICWCRPINASV-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Compound was evaluated for the inhibitory constant of human thymidylate synthase
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 464.59, ALogP 3.42, HBA 6, HBD 1, PSA 74.24, QED 0.63
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(O)[C@H](Cc1ccccc1)NC(C)=O
InChIKey: JQWQQDDZJGLLET-PMACEKPBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against recombinant HIV-1 Protease
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.45, ALogP 1.84, HBA 3, HBD 3, PSA 78.43, QED 0.68
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCNC(=O)CBr)cc3)[nH]c2n(CCC)c1=O
InChIKey: UBCFRLRABDBVAZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor using [3H]N6-(phenylisopropyl)adenosine (R)-[3H]-PIA as a radioligand in rat brain.
Measurement: Ki = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 549.43, ALogP 1.38, HBA 8, HBD 3, PSA 140.11, QED 0.23
Compound (SMILES): CN(Cc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc2c3c(cccc13)C(=N)N2
InChIKey: CVEGTZWWWRJCFK-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibitory effect against Escherichia coli thymidylate synthase
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 436.54, ALogP 3.25, HBA 5, HBD 2, PSA 85.73, QED 0.64
Compound (SMILES): CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
InChIKey: VSJKWCGYPAHWDS-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 348.36, ALogP 2.08, HBA 6, HBD 1, PSA 81.42, QED 0.53
Compound (SMILES): CN(C)CCCNC(=O)c1cc(NC(=O)Cn2cc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc32)cn1C
InChIKey: XEHLOWUQJDBYNM-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 591.67, ALogP 3.35, HBA 7, HBD 4, PSA 133.26, QED 0.15
Compound (SMILES): CCN[C@H]1C[C@@H](CC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: QJVMDMFIKVECCV-APPZFPTMSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Compound was evaluated for the inhibitory constant towards Human Carbonic anhydrase II (HCA II)
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 338.48, ALogP 1, HBA 6, HBD 2, PSA 106.33, QED 0.85
Compound (SMILES): Cc1ccnc(NCCCCC(=O)NCC(=O)NC(CC(=O)O)c2cc(Cl)cc(Cl)c2)c1
InChIKey: ZXXBSSKQLMNDPX-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibronectin binding to recombinant human alphaV-beta6 integrin
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 481.38, ALogP 3.73, HBA 5, HBD 4, PSA 120.42, QED 0.34
Compound (SMILES): COC(=O)C(Cc1ccc(OP(=O)(Oc2ccc(CC(NC(C)=O)C(=O)OC)cc2)C2CCCN2C(=O)C2CCCN2)cc1)NC(C)=O.Cl
InChIKey: ZDTORESDWCIHMB-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of human Dipeptidylpeptidase IV.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 686.7, ALogP 2.48, HBA 11, HBD 3, PSA 178.67, QED 0.2
Compound (SMILES): Cl.O=C(C1CCCN1)N1CCCC1P(=O)(Oc1ccc(NN2CCCC2)cc1)Oc1ccc(NN2CCCC2)cc1
InChIKey: ZAPDBUYLMVWUDH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of human Dipeptidylpeptidase IV.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 568.66, ALogP 4.88, HBA 9, HBD 3, PSA 98.41, QED 0.35
Compound (SMILES): C[C@H](N)C(=O)Nc1ccc(OP(=O)(Oc2ccc(NC(=O)[C@@H](C)N)cc2)C2CCCN2C(=O)C2CCCN2)cc1.Cl
InChIKey: UOYNNKTVQZBVLY-SJBLMNBVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of human Dipeptidylpeptidase IV.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 572.6, ALogP 2.61, HBA 9, HBD 5, PSA 178.11, QED 0.27
Compound (SMILES): CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)Cn3cc(C4=C(c5c[nH]c6ccccc56)C(=O)NC4=O)c4ccccc43)cn2C)cn1C
InChIKey: RBPGIUJJJVKIES-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 713.8, ALogP 3.94, HBA 9, HBD 5, PSA 167.29, QED 0.1
Compound (SMILES): COC(=O)c1cc(NC(=O)c2cc(NC(=O)Cn3cc(C4=C(c5c[nH]c6ccccc56)C(=O)NC4=O)c4ccccc43)cn2C)cn1C
InChIKey: DWGQPLQKYPXSHE-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 643.66, ALogP 4.04, HBA 9, HBD 4, PSA 161.25, QED 0.14
Compound (SMILES): CCC[C@H]1C[C@H](NCC)c2cc(S(N)(=O)=O)sc2S1(=O)=O
InChIKey: BGHZCMPGDRVLBO-WPRPVWTQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Compound was evaluated for the inhibitory constant towards Human Carbonic anhydrase II (HCA II)
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 352.5, ALogP 1.39, HBA 6, HBD 2, PSA 106.33, QED 0.83
Compound (SMILES): CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)Cn4cc(C5=C(c6c[nH]c7ccccc67)C(=O)NC5=O)c5ccccc54)cn3C)cn2C)cn1C
InChIKey: DWVIAXXXIJXIJD-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 835.93, ALogP 4.53, HBA 11, HBD 6, PSA 201.32, QED 0.07
Compound (SMILES): N[C@@H](Cc1ccccc1)C(O)[C@@H](N)Cc1ccccc1
InChIKey: GZBLEJZADHZBBZ-HOTGVXAUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.38, ALogP 1.49, HBA 3, HBD 3, PSA 72.27, QED 0.74
Compound (SMILES): COC(=O)c1ccc(OP(=O)(Oc2ccc(C(=O)OC)cc2)C2CCCN2C(=O)C2CCCN2)cc1.Cl
InChIKey: SQGFPSHBWJZUCR-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of human Dipeptidylpeptidase IV.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 516.49, ALogP 3.61, HBA 9, HBD 1, PSA 120.47, QED 0.41
Compound (SMILES): COC(=O)C[C@@H](c1ccc(OC)nc1)N(C)C(=O)CCCCc1nc2c(cc1NC(C)=O)CCCN2
InChIKey: OJTBKASAMAYZRX-QFIPXVFZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]L-775,219 from human recombinant alphaV-beta3 integrin
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 497.6, ALogP 3.28, HBA 8, HBD 2, PSA 122.75, QED 0.36
Compound (SMILES): CN(Cc1ccc(S(=O)(=O)c2ccccc2)cc1)c1ccc2c3c(cccc13)C(N)=N2
InChIKey: WZXJTHFFHJIZNA-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Thymidylate synthase of Escherichia coli (Ki)
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 427.53, ALogP 4.66, HBA 5, HBD 1, PSA 75.76, QED 0.5
Compound (SMILES): Clc1cccc(N2CCNCC2)c1
InChIKey: VHFVKMTVMIZMIK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to SERT (unknown origin)
Measurement: Ki = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 196.68, ALogP 1.75, HBA 2, HBD 1, PSA 15.27, QED 0.74
Compound (SMILES): CC(C)(C)c1ccc(Sc2ccc(NC3=NCCN3)cc2)cc1
InChIKey: ZIOWRVYSEUCKST-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards prostacyclin receptor on rat NG-108-15 neuroblastoma cells, using [3H]iloprost as a radioligand
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 325.48, ALogP 4.51, HBA 4, HBD 2, PSA 36.42, QED 0.87
Compound (SMILES): O=C1c2ccccc2CCCN1CCN1CCC(Oc2ccc(F)cc2)CC1
InChIKey: JMMXMAWAVLJQSY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity at human cloned 5-hydroxytryptamine 7 receptor.
Measurement: Ki = 4.467 nM (pChEMBL 8.350000381469727)
Descriptors: MW 382.48, ALogP 3.76, HBA 3, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): C=Cc1cc2c(nc1CCCCC(=O)N(C)[C@@H](CC(=O)OC)c1ccc(OC)nc1)NCCC2
InChIKey: VSAKVGBQGGPIJH-QFIPXVFZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]L-775,219 from human recombinant alphaV-beta3 integrin
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 466.58, ALogP 3.96, HBA 7, HBD 1, PSA 93.65, QED 0.4
Compound (SMILES): O=C1c2ccccc2CCCN1CCN1CCC(N2C(=O)Cc3cc(F)ccc32)CC1
InChIKey: QBIGTQBNUXDMEX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity at human cloned 5-hydroxytryptamine 7 receptor.
Measurement: Ki = 6.918 nM (pChEMBL 8.15999984741211)
Descriptors: MW 421.52, ALogP 3.27, HBA 3, HBD 0, PSA 43.86, QED 0.76
Compound (SMILES): CCCCOc1ccccc1N1CCNCC1
InChIKey: YNPHKRWUIFAKLL-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity at rat Dopamine receptor D1 by [3H]SCH-23390 displacement.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 234.34, ALogP 2.28, HBA 3, HBD 1, PSA 24.5, QED 0.79
Compound (SMILES): COC(=O)C[C@@H](c1ccc(OC)nc1)N(C)C(=O)CCCCc1nc2c(cc1N)CCCN2
InChIKey: VQFZVRMJIHFIPZ-FQEVSTJZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]L-775,219 from human recombinant alphaV-beta3 integrin
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 455.56, ALogP 2.9, HBA 8, HBD 2, PSA 119.67, QED 0.41
Compound (SMILES): O=C1c2ccccc2CCCN1CCN1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: QANJEOSCHIFTOI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity at human cloned 5-hydroxytryptamine 7 receptor.
Measurement: Ki = 0.4074 nM (pChEMBL 9.390000343322754)
Descriptors: MW 387.53, ALogP 4.44, HBA 2, HBD 1, PSA 39.34, QED 0.72
Compound (SMILES): COc1ccc(Sc2cccc(NC3=NCCN3)c2)cc1
InChIKey: YQSSCTHQPKXIAI-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards prostacyclin receptor on rat NG-108-15 neuroblastoma cells, using [3H]iloprost as a radioligand
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 299.4, ALogP 3.22, HBA 5, HBD 2, PSA 45.65, QED 0.91
Compound (SMILES): COc1ccc(Sc2ccc(CN3CCCC3)cc2)cc1
InChIKey: AZPDJWMBHFXOQQ-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards prostacyclin receptor on rat NG-108-15 neuroblastoma cells, using [3H]iloprost as a radioligand
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 299.44, ALogP 4.44, HBA 3, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CC(C)c1ccc(Sc2ccc(NC3=NCCN3)cc2)cc1
InChIKey: QAWRFCGZBQBIBO-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards prostacyclin receptor on rat NG-108-15 neuroblastoma cells, using [3H]iloprost as a radioligand
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 311.45, ALogP 4.33, HBA 4, HBD 2, PSA 36.42, QED 0.88
Compound (SMILES): O=C1c2ccccc2CCCN1CCN1CCC(n2c(=O)oc3cc(F)ccc32)CC1
InChIKey: CTDNCQSYRMPSPV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity at human cloned 5-hydroxytryptamine 7 receptor.
Measurement: Ki = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 423.49, ALogP 3.46, HBA 5, HBD 0, PSA 58.69, QED 0.64
Compound (SMILES): FC(F)(F)c1ccc(Sc2ccc(NC3=NCCN3)cc2)cc1
InChIKey: FTNQLOBIHBFXGY-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards prostacyclin receptor on rat NG-108-15 neuroblastoma cells, using [3H]iloprost as a radioligand
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 337.37, ALogP 4.23, HBA 4, HBD 2, PSA 36.42, QED 0.88
Compound (SMILES): Cc1ccc(Sc2ccc(NC3=NCCN3)cc2)cc1
InChIKey: URFOFYCQWHHMQD-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards prostacyclin receptor on rat NG-108-15 neuroblastoma cells, using [3H]iloprost as a radioligand
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 283.4, ALogP 3.52, HBA 4, HBD 2, PSA 36.42, QED 0.9
Compound (SMILES): COc1ccccc1N1CCNCC1
InChIKey: VNZLQLYBRIOLFZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity measured for alpha-1 adrenergic receptor by displacement of [3H]prazosin from rat cortical membranes
Measurement: Ki = 3508 nM (pChEMBL 5.460000038146973)
Descriptors: MW 192.26, ALogP 1.1, HBA 3, HBD 1, PSA 24.5, QED 0.76
Compound (SMILES): O=C1c2ccccc2CCCN1CCN1CCC(N2C(=O)Cc3ccccc32)CC1
InChIKey: YMCPUJMGELSVSR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity at human cloned 5-hydroxytryptamine 7 receptor.
Measurement: Ki = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 403.53, ALogP 3.13, HBA 3, HBD 0, PSA 43.86, QED 0.79
Compound (SMILES): Oc1ccccc1N1CCNCC1
InChIKey: UORNTHBBLYBAJJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Mus musculus
UniProt: P30966
Assay: Binding affinity towards murine 5-hydroxytryptamine 5A receptor
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 178.24, ALogP 0.8, HBA 3, HBD 2, PSA 35.5, QED 0.67
Compound (SMILES): c1ccc(N2CCNCC2)cc1
InChIKey: YZTJYBJCZXZGCT-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]dihydroalprenolol from human wild type beta1 adrenergic receptor expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 162.24, ALogP 1.1, HBA 2, HBD 1, PSA 15.27, QED 0.66
Compound (SMILES): O=[N+]([O-])c1cccc(N2CCNCC2)c1
InChIKey: LHHZRIYUOZPKSG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity at rat Dopamine receptor D1 by [3H]SCH-23390 displacement.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 207.23, ALogP 1, HBA 4, HBD 1, PSA 58.41, QED 0.58
Compound (SMILES): O=C1c2ccccc2CCCN1CCN1CCC(n2nnc3cc(F)ccc32)CC1
InChIKey: QVWRGHPXKMJTKL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity at human cloned 5-hydroxytryptamine 7 receptor.
Measurement: Ki = 2.042 nM (pChEMBL 8.6899995803833)
Descriptors: MW 407.49, ALogP 3.3, HBA 5, HBD 0, PSA 54.26, QED 0.67
Compound (SMILES): COc1ccc(Sc2ccc(Cc3c[nH]cn3)cc2)cc1
InChIKey: RIKSEBFEVCCFNA-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards prostacyclin receptor on rat NG-108-15 neuroblastoma cells, using [3H]iloprost as a radioligand
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 296.4, ALogP 4.16, HBA 3, HBD 1, PSA 37.91, QED 0.77
Compound (SMILES): COc1ccc(Sc2ccc(-c3ncc[nH]3)cc2)cc1
InChIKey: GCBXCOHMJREUKS-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards prostacyclin receptor on rat NG-108-15 neuroblastoma cells, using [3H]iloprost as a radioligand
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 282.37, ALogP 4.24, HBA 3, HBD 1, PSA 37.91, QED 0.78
Compound (SMILES): COC(=O)C[C@@H](c1ccc(OC)nc1)N(C)C(=O)CCCCc1nc2c(cc1C)CCCN2
InChIKey: KJTGODHDGKRMDH-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]L-775,219 from human recombinant alphaV-beta3 integrin
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 454.57, ALogP 3.63, HBA 7, HBD 1, PSA 93.65, QED 0.43
Compound (SMILES): CSc1ccc(NC2=NCCN2)cc1
InChIKey: RHTGPDGIQRRWHO-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards prostacyclin receptor on rat NG-108-15 neuroblastoma cells, using [3H]iloprost as a radioligand
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 207.3, ALogP 1.78, HBA 4, HBD 2, PSA 36.42, QED 0.73
Compound (SMILES): O=C1c2ccccc2CCCN1CCN1CCC(n2nnc3ccccc32)CC1
InChIKey: NFXKJHPEAASJRA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity at human cloned 5-hydroxytryptamine 7 receptor.
Measurement: Ki = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 389.5, ALogP 3.16, HBA 5, HBD 0, PSA 54.26, QED 0.69
Compound (SMILES): COc1ccc(Sc2ccc3c(c2)CN2CCNC2=N3)cc1
InChIKey: RIZFVUNDZZLBEV-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards prostacyclin receptor on rat NG-108-15 neuroblastoma cells, using [3H]iloprost as a radioligand
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 311.41, ALogP 3.25, HBA 5, HBD 1, PSA 36.86, QED 0.94
Compound (SMILES): c1ccc2c(c1)sc1ccc(NC3=NCCN3)cc12
InChIKey: JTJDTFYDXWNRJS-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards prostacyclin receptor on rat NG-108-15 neuroblastoma cells, using [3H]iloprost as a radioligand
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 267.36, ALogP 3.43, HBA 4, HBD 2, PSA 36.42, QED 0.71
Compound (SMILES): Clc1cncc(N2CCNCC2)n1
InChIKey: CJAWPFJGFFNXQI-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 198.66, ALogP 0.54, HBA 4, HBD 1, PSA 41.05, QED 0.72
Compound (SMILES): CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2
InChIKey: KLBQZWRITKRQQV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human 5-hydroxytryptamine 7 receptor
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 370.59, ALogP 5.89, HBA 4, HBD 0, PSA 6.48, QED 0.62
Compound (SMILES): COC(=O)C[C@@H](c1ccc(OC)nc1)N(C)C(=O)CCCCc1nc2c(cc1-c1ccccc1)CCCN2
InChIKey: XCTHUNKHDUMJGV-SANMLTNESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]L-775,219 from human recombinant alphaV-beta3 integrin
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 516.64, ALogP 4.99, HBA 7, HBD 1, PSA 93.65, QED 0.28
Compound (SMILES): Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1
InChIKey: MJIHNNLFOKEZEW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 369.37, ALogP 3.52, HBA 4, HBD 1, PSA 73.86, QED 0.7
Compound (SMILES): COC(=O)C[C@@H](c1ccc(OC)nc1)N(C)C(=O)CCCCc1nc2c(cc1NS(C)(=O)=O)CCCN2
InChIKey: BPFSDEAWEWNYMO-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]L-775,219 from human recombinant alphaV-beta3 integrin
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 533.65, ALogP 2.69, HBA 9, HBD 2, PSA 139.82, QED 0.31
Compound (SMILES): CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIKey: UWKQSNNFCGGAFS-XIFFEERXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki = 50.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 586.69, ALogP 4.09, HBA 9, HBD 1, PSA 114.2, QED 0.36