lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(Cl)c2nc(-c3ccc(Br)cc3)cc(C(=O)O)c2c1
InChIKey: DGNPBMMKWKJHTC-UHFFFAOYSA-N
Target: Bifunctional glutamate/proline--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: P07814
Assay: Aminoacylation activity against human prolyl-tRNA synthetase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 376.64, ALogP 5.32, HBA 2, HBD 1, PSA 50.19, QED 0.66
Compound (SMILES): O=Cc1ccc(-n2cnc3ccccc32)cc1
InChIKey: RAYKWSXEKZURTM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 222.25, ALogP 2.84, HBA 3, HBD 0, PSA 34.89, QED 0.62
Compound (SMILES): CCCCCCCC[C@H](N[C@H](C)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1
InChIKey: QSYNMGQKALWUKE-HJNYFJLDSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human fibroblast collagenase (MMP-1)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 447.62, ALogP 4.34, HBA 4, HBD 4, PSA 107.53, QED 0.28
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C/C(=N\OCC(C)C)C[C@@H]2C(=O)NO)cc1
InChIKey: GWZMHEYDUOAMNJ-AFDUHFSSSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against gelatinase-A (matrix metalloprotease-2).
Measurement: IC50 < 0.4 nM (pChEMBL 9.39799976348877)
Descriptors: MW 427.52, ALogP 2.16, HBA 7, HBD 2, PSA 117.53, QED 0.34
Compound (SMILES): CC(C)(C)O/N=C1/C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)C1
InChIKey: YBRVBUDXSMPLGQ-YPFLROGLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against gelatinase-A (matrix metalloprotease-2).
Measurement: IC50 < 0.4 nM (pChEMBL 9.39799976348877)
Descriptors: MW 465.5, ALogP 3.06, HBA 7, HBD 2, PSA 117.53, QED 0.5
Compound (SMILES): CCOC(=O)N1C/C(=C/c2ccc(C(=N)N)cc2)C(=O)/C(=C/c2ccc(C(=N)N)cc2)C1
InChIKey: TWZIVIWYTGUGQA-UHWBUFEVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin(FIIa).
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 431.5, ALogP 2.76, HBA 5, HBD 4, PSA 146.35, QED 0.33
Compound (SMILES): COC(=O)C1C/C(=C/c2ccc(C(=N)N)cc2)C(=O)/C(=C/c2ccc(C(=N)N)cc2)C1
InChIKey: DFAIXITYTZBSLF-OMYAATJGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin(FIIa).
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 416.48, ALogP 2.87, HBA 5, HBD 4, PSA 143.11, QED 0.26
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C/C(=N\N3CCNCC3)C[C@@H]2C(=O)NO)cc1
InChIKey: AWPBSKGASHYAHG-AFDUHFSSSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition activity of human recombinant stromelysin (Matrix metalloprotease-3)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 439.54, ALogP 0.4, HBA 8, HBD 3, PSA 123.57, QED 0.3
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C/C(=N\OCc3ccccc3)C[C@@H]2C(=O)NO)cc1
InChIKey: UBBBKPVDKLDZNE-AXVPLRHPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against gelatinase-A (matrix metalloprotease-2).
Measurement: IC50 < 0.4 nM (pChEMBL 9.39799976348877)
Descriptors: MW 461.54, ALogP 2.71, HBA 7, HBD 2, PSA 117.53, QED 0.32
Compound (SMILES): O=Cc1cccc(-n2cnc3ccccc32)c1
InChIKey: ANWNECNSXDZRMH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 222.25, ALogP 2.84, HBA 3, HBD 0, PSA 34.89, QED 0.62
Compound (SMILES): O=Cc1ccccc1-n1cnc2ccccc21
InChIKey: UMJJTNDJRJKBES-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 222.25, ALogP 2.84, HBA 3, HBD 0, PSA 34.89, QED 0.62
Compound (SMILES): COc1cccc2c1ncn2-c1ccccc1
InChIKey: VCSQGPVDHUVAMD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 224.26, ALogP 3.03, HBA 3, HBD 0, PSA 27.05, QED 0.67
Compound (SMILES): Cc1cccc2c1ncn2-c1ccccc1
InChIKey: QLGIEZNRHCJAAQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 208.26, ALogP 3.33, HBA 2, HBD 0, PSA 17.82, QED 0.6
Compound (SMILES): c1ccc(Cn2cnc3ccccc32)cc1
InChIKey: MNEIJGDSFRHGMS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 208.26, ALogP 3.08, HBA 2, HBD 0, PSA 17.82, QED 0.63
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C(Cc2cccc(C(N)N)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1
InChIKey: AJKIEWKQNYUUAZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibitory activity against bovine coagulation factor X expressed as dissociation constant
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 615.84, ALogP 4.16, HBA 7, HBD 3, PSA 148.06, QED 0.32
Compound (SMILES): COC(=O)C1C/C(=C\c2ccc(C(=N)N)cc2)C(=O)/C(=C/c2ccc(C(=N)N)cc2)C1
InChIKey: DFAIXITYTZBSLF-XOBNHNQQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin(FIIa).
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 416.48, ALogP 2.87, HBA 5, HBD 4, PSA 143.11, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
InChIKey: QHPXHLIPOOUIKK-HZFUHODCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant against HIV-1 Protease
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 603.72, ALogP 2.89, HBA 7, HBD 6, PSA 171.88, QED 0.16
Compound (SMILES): CCCCOc1ccc(-c2cc[nH]n2)cc1
InChIKey: TVVGACWXAKCONN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Concentration required to inhibit cytochrome P450 1A2.
Measurement: IC50 = 5650 nM (pChEMBL 5.25)
Descriptors: MW 216.28, ALogP 3.26, HBA 2, HBD 1, PSA 37.91, QED 0.78
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C/C(=N\N3CCOCC3)C[C@@H]2C(=O)NO)cc1
InChIKey: KUDBVBLUURDAMX-CTBJKRMSSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition activity of human recombinant stromelysin (Matrix metalloprotease-3)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 440.52, ALogP 0.82, HBA 8, HBD 2, PSA 120.77, QED 0.35
Compound (SMILES): O=C(NO)[C@H]1C/C(=N/Oc2ccccc2)CN1S(=O)(=O)c1ccc(Oc2ccncc2)cc1
InChIKey: GPLRECXXBJTJRJ-FFAHCDIZSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition activity of human recombinant stromelysin (Matrix metalloprotease-3)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 468.49, ALogP 2.58, HBA 8, HBD 2, PSA 130.42, QED 0.4
Compound (SMILES): N=C(N)c1ccc(/C=C2/CCCCCC/C(=C\c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: FMUJSNADNLVZIJ-KBNZVFGVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin(FIIa).
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 400.53, ALogP 4.65, HBA 3, HBD 4, PSA 116.81, QED 0.34
Compound (SMILES): Nc1nc2ccccc2n1-c1ccccc1
InChIKey: LUEQIDSEGWXUMD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 209.25, ALogP 2.61, HBA 3, HBD 1, PSA 43.84, QED 0.67
Compound (SMILES): N=C(N)c1ccc(/C=C2\CC(C(=O)O)C/C(=C\c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: NWPZUULDPCZPBE-BEQMOXJMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin(FIIa).
Measurement: Ki = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 402.45, ALogP 2.79, HBA 4, HBD 5, PSA 154.11, QED 0.3
Compound (SMILES): CC(C)(C)O/N=C1/C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)C1
InChIKey: BUOKQWSUTKFXOW-NLKUQUHMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against gelatinase-A (matrix metalloprotease-2).
Measurement: IC50 < 0.4 nM (pChEMBL 9.39799976348877)
Descriptors: MW 448.5, ALogP 2.31, HBA 8, HBD 2, PSA 130.42, QED 0.51
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C/C(=N\OC(C)(C)C)C[C@@H]2C(=O)NO)cc1
InChIKey: FIAWLFURFKPROF-RHTHQAGFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against gelatinase-A (matrix metalloprotease-2).
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 427.52, ALogP 2.31, HBA 7, HBD 2, PSA 117.53, QED 0.37
Compound (SMILES): N=C(N)c1ccc(/C=C2/CCCCC/C(=C\c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: SCZBXBBBMCBNSK-TVGQLCNQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin(FIIa).
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 386.5, ALogP 4.25, HBA 3, HBD 4, PSA 116.81, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCCCc2ccccc2)C(C)C(=O)NO)cc1
InChIKey: PPHAWIZVVUURJO-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2 (MMP-2), gelatinase-A
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 405.52, ALogP 3.39, HBA 5, HBD 2, PSA 92.7, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)C(C)(CCCCc2ccccc2)CC(=O)NO)cc1
InChIKey: ZTJKUSGWPHJXES-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2 (MMP-2), gelatinase-A
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 405.52, ALogP 3.54, HBA 5, HBD 2, PSA 92.7, QED 0.36
Compound (SMILES): CONC1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)C1
InChIKey: JBWUJRFOXXRXHG-LRHAYUFXSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against gelatinase-A (matrix metalloprotease-2).
Measurement: IC50 < 0.4 nM (pChEMBL 9.39799976348877)
Descriptors: MW 407.45, ALogP 1.27, HBA 7, HBD 3, PSA 117.2, QED 0.47
Compound (SMILES): COCCOc1ccc(S(=O)(=O)N2CC(NOC)C[C@@H]2C(=O)NO)cc1
InChIKey: AKTPDJLIUXRMDA-SBXXRYSUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against gelatinase-A (matrix metalloprotease-2).
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 389.43, ALogP -0.5, HBA 8, HBD 3, PSA 126.43, QED 0.29
Compound (SMILES): COC(=O)C(NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)NC(C(=O)OC)C(C)C)C(C)C
InChIKey: WAVMWAUXGCZCQW-JKXUJLOOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant against HIV-1 Protease
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 616.71, ALogP 1.51, HBA 10, HBD 4, PSA 169.72, QED 0.19
Compound (SMILES): N=C(N)c1ccc(/C=C2/CCC/C(=C\c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: JHWOURGIDUVUSO-MGYAYREDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin(FIIa).
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 358.45, ALogP 3.47, HBA 3, HBD 4, PSA 116.81, QED 0.38
Compound (SMILES): CCCCOc1ccc(-c2nn[nH]n2)cc1
InChIKey: DDBBWDREHWCNNG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Concentration required to inhibit cytochrome P450 1A2.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 218.26, ALogP 2.05, HBA 4, HBD 1, PSA 63.69, QED 0.78
Compound (SMILES): CCCCOc1ccc(-c2cc[nH]c2)cc1
InChIKey: BMFUKBQBNCLWGI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Concentration required to inhibit cytochrome P450 1A2.
Measurement: IC50 = 5850 nM (pChEMBL 5.230000019073486)
Descriptors: MW 215.3, ALogP 3.86, HBA 1, HBD 1, PSA 25.02, QED 0.75
Compound (SMILES): CCCCOc1ccc(-c2ccncn2)cc1
InChIKey: RWCVRTQNDKYRGG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Concentration required to inhibit cytochrome P450 2C9.
Measurement: IC50 > 46 nM (pChEMBL 7.336999893188477)
Descriptors: MW 228.29, ALogP 3.32, HBA 3, HBD 0, PSA 35.01, QED 0.74
Compound (SMILES): C=C1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OCCOC)cc2)C1
InChIKey: RQEBSVZFRXVOLZ-CQSZACIVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against gelatinase-A (matrix metalloprotease-2).
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 356.4, ALogP 0.54, HBA 6, HBD 2, PSA 105.17, QED 0.32
Compound (SMILES): C=C1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OCCCC)cc2)C1
InChIKey: WGVFUINCAVSVGT-OAHLLOKOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against gelatinase-A (matrix metalloprotease-2).
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 354.43, ALogP 1.69, HBA 5, HBD 2, PSA 95.94, QED 0.34
Compound (SMILES): COC(=O)c1ccc(-n2cnc3ccccc32)cc1
InChIKey: USTFFLGAYQZTMH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 252.27, ALogP 2.81, HBA 4, HBD 0, PSA 44.12, QED 0.66
Compound (SMILES): COC(=O)C1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: JJLGQWCKMHPBEB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibitory activity against bovine coagulation factor X expressed as dissociation constant
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 522.63, ALogP 2.43, HBA 6, HBD 3, PSA 142.65, QED 0.24
Compound (SMILES): COc1cc(Cc2c(N)nc(N)nc2Oc2ccccc2)cc(OC)c1OC
InChIKey: AMVOHNNCORBORP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition against dihydrofolate reductase enzyme of rat liver
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 382.42, ALogP 3.05, HBA 8, HBD 2, PSA 114.74, QED 0.64
Compound (SMILES): N=C(N)c1ccc(/C=C2/CCCCCCC/C(=C/c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: NTOPOHYVAZXHQE-IDUDEYGOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin(FIIa).
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 414.55, ALogP 5.04, HBA 3, HBD 4, PSA 116.81, QED 0.32
Compound (SMILES): CCCc1nc(N)nc(N)c1Cc1cc(OC)c(O)c(OC)c1
InChIKey: CJQWKDCPNDUIED-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium berghei str. ANKA
UniProt: Q27713
Assay: Compound was tested for its inhibition against dihydrofolate reductase enzyme of Plasmodium berghei
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 318.38, ALogP 1.91, HBA 7, HBD 3, PSA 116.51, QED 0.74
Compound (SMILES): COC(=O)C1C(c2ccc(I)cc2)CC2CCC1N2CCF
InChIKey: CCWXJQJFBKJFEZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity towards serotonin transporter in rat cerebral cortical homogenates by [3H]paroxetine displacement.
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 417.26, ALogP 3.37, HBA 3, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): C/N=C(\N)c1ccc(/C=C2/CCCC/C(=C/c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: OYDUESKWRWEILZ-SIBCGJTDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin(FIIa).
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 386.5, ALogP 3.92, HBA 3, HBD 3, PSA 105.32, QED 0.32
Compound (SMILES): CCCCCCCC[C@H](N[C@H](C)C(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)Nc1ccccc1
InChIKey: BVLFHPOFMVUZAF-GIVPXCGWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human fibroblast collagenase (MMP-1)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 490.65, ALogP 2.35, HBA 5, HBD 6, PSA 171.93, QED 0.1
Compound (SMILES): CCCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2c(c(-c4ccccc4)cn2Cc2ccccc2)C[C@@]3(O)C1C5
InChIKey: RASYJBAUQKYAME-PJRPWTOZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards recombinant human Opioid receptor delta 1 transfected in to CHO cells for the displacement of [3H]Cl-DPDPE (delta)
Measurement: Ki = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 518.66, ALogP 5.61, HBA 5, HBD 2, PSA 57.86, QED 0.36
Compound (SMILES): Cc1c(F)ccc2c(C(=O)O)cc(-c3ccc(Br)cc3)nc12
InChIKey: QJUZISYXDUDJQC-UHFFFAOYSA-N
Target: Bifunctional glutamate/proline--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: P07814
Assay: Aminoacylation activity against human prolyl-tRNA synthetase
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 360.18, ALogP 4.81, HBA 2, HBD 1, PSA 50.19, QED 0.71
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2CC(NOC)C[C@@H]2C(=O)NO)cc1
InChIKey: NIUQIJFMBOIHLA-WPZCJLIBSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against gelatinase-A (matrix metalloprotease-2).
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 387.46, ALogP 0.65, HBA 7, HBD 3, PSA 117.2, QED 0.32
Compound (SMILES): COCCOc1ccc(S(=O)(=O)N2C/C(=N\OC)C[C@@H]2C(=O)NO)cc1
InChIKey: OECFBMNWNGPPFC-RQNDZEIBSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against gelatinase-A (matrix metalloprotease-2).
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 387.41, ALogP -0.02, HBA 8, HBD 2, PSA 126.76, QED 0.36
Compound (SMILES): COC(=O)c1ccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3ccc(CO)cc3)S2(=O)=O)cc1
InChIKey: ZMJUWFXCWLDAKQ-WZJLIZBTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant against HIV-1 Protease (Remeasured value)
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 662.76, ALogP 3.15, HBA 9, HBD 3, PSA 146.07, QED 0.19
Compound (SMILES): CC(O)C(C(=O)O)N(C)C(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N(C)C(C(=O)O)C(C)O
InChIKey: KIVGKGFVBBUUGG-ZKTMZFFGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant against HIV-1 Protease
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 620.65, ALogP -0.54, HBA 10, HBD 6, PSA 214.6, QED 0.13
Compound (SMILES): C/N=C(/N)c1ccc(/C=C2/CCCC/C(=C\c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: OYDUESKWRWEILZ-SXDNLVMGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin(FIIa).
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 386.5, ALogP 3.92, HBA 3, HBD 3, PSA 105.32, QED 0.32
Compound (SMILES): O=C1N(Cc2ccc(CO)cc2)C(COc2ccccc2)[C@H](O)[C@@H](O)C(COc2ccccc2)N1Cc1ccc(CO)cc1
InChIKey: AHMPQPOFMWFJEZ-TYBYDDOHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant against HIV-1 Protease
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 598.7, ALogP 3.73, HBA 7, HBD 4, PSA 122.93, QED 0.2
Compound (SMILES): C/C(=N\O)c1cccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3cccc(/C(C)=N/O)c3)S2(=O)=O)c1
InChIKey: FLCNWWNUGQKUHZ-HZXDSJTNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease by fluorometric assay
Measurement: Ki = 3.388 nM (pChEMBL 8.470000267028809)
Descriptors: MW 688.8, ALogP 4.26, HBA 10, HBD 4, PSA 164.72, QED 0.1
Compound (SMILES): O=C(O)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: YTRMTPPVNRALON-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 249.27, ALogP 3.6, HBA 2, HBD 1, PSA 50.19, QED 0.75
Compound (SMILES): N=C(N)c1ccc(/C=C2/CCCCCC/C(=C/c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: FMUJSNADNLVZIJ-BMJUYKDLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin(FIIa).
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 400.53, ALogP 4.65, HBA 3, HBD 4, PSA 116.81, QED 0.34
Compound (SMILES): CCc1cc(Cc2c(N)nc(N)nc2SC)cc(CC)c1OC
InChIKey: PQAFZFXPGHGDNR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition against dihydrofolate reductase enzyme of rat liver
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 332.47, ALogP 3.09, HBA 6, HBD 2, PSA 87.05, QED 0.62
Compound (SMILES): CCCN1CCC=C2c3nc(N)sc3CC[C@@H]21
InChIKey: VOPHHPYKMCJUCP-JTQLQIEISA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity to Dopamine receptor D1 in rat striatal membranes using D1 antagonist [3H]SCH-23390
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 249.38, ALogP 2.54, HBA 4, HBD 1, PSA 42.15, QED 0.88
Compound (SMILES): CCCN1CCC=C2c3nc(N)sc3CC[C@H]21
InChIKey: VOPHHPYKMCJUCP-SNVBAGLBSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity to Dopamine receptor D1 in rat striatal membranes using D1 antagonist [3H]SCH-23390
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 249.38, ALogP 2.54, HBA 4, HBD 1, PSA 42.15, QED 0.88
Compound (SMILES): CN1CCC=C2c3nc(N)sc3CC[C@@H]21
InChIKey: XFJSSDHKIXXJLM-QMMMGPOBSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity to Dopamine receptor D1 in rat striatal membranes using D1 antagonist [3H]SCH-23390
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 221.33, ALogP 1.76, HBA 4, HBD 1, PSA 42.15, QED 0.73
Compound (SMILES): Nc1nc(Nc2cccc(Br)c2)c2c(n1)[nH]c1ccccc12
InChIKey: NOUNTOCKLNSANP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor autophosphorylation in A431 cells
Measurement: IC50 = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 354.21, ALogP 4.2, HBA 4, HBD 3, PSA 79.62, QED 0.5
Compound (SMILES): CCN(CC)c1nc2sc3c(c2c(=O)o1)C(C)CCC3
InChIKey: PDAZSKBXBXBMBZ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase
Measurement: Ki = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 292.4, ALogP 3.54, HBA 5, HBD 0, PSA 46.34, QED 0.87
Compound (SMILES): c1ccc(-n2ncc3ccccc32)cc1
InChIKey: AZQJQRTZFPAGNV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 194.24, ALogP 3.03, HBA 2, HBD 0, PSA 17.82, QED 0.58
Compound (SMILES): O=C(O)c1cc(-c2ccc(Br)cc2)nc2ccccc12
InChIKey: JEUYPXDMAWIMOG-UHFFFAOYSA-N
Target: Bifunctional glutamate/proline--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: P07814
Assay: Aminoacylation activity against human prolyl-tRNA synthetase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.17, ALogP 4.36, HBA 2, HBD 1, PSA 50.19, QED 0.76
Compound (SMILES): Cc1c(Br)ccc2c(C(=O)O)cc(-c3ccc(Br)cc3)nc12
InChIKey: JTYPFFVADGWNGS-UHFFFAOYSA-N
Target: Bifunctional glutamate/proline--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: P07814
Assay: Aminoacylation activity against human prolyl-tRNA synthetase
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 421.09, ALogP 5.43, HBA 2, HBD 1, PSA 50.19, QED 0.6
Compound (SMILES): O=C(O)c1cc(-c2ccc(Br)cc2)nc2c(C(F)(F)F)cc(Br)cc12
InChIKey: FBQTXJDDFXHOGW-UHFFFAOYSA-N
Target: Bifunctional glutamate/proline--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: P07814
Assay: Aminoacylation activity against human prolyl-tRNA synthetase
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 475.06, ALogP 6.14, HBA 2, HBD 1, PSA 50.19, QED 0.48
Compound (SMILES): N=C(N)c1ccc(/C=C2\CCCC/C(=C/c3ccc(C(N)=O)cc3)C2=O)cc1
InChIKey: BWVHRWKRSPMRHO-JXTQQTEDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin(FIIa).
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 373.46, ALogP 3.68, HBA 3, HBD 3, PSA 110.03, QED 0.33
Compound (SMILES): CN(C)C(=N)c1ccc(/C=C2/CCCC/C(=C\c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: RXIPPQMJCYDVEA-FEVIUGPISA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin(FIIa).
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 400.53, ALogP 4.47, HBA 3, HBD 3, PSA 94.03, QED 0.31
Compound (SMILES): CN(C)C(=N)c1ccc(/C=C2/CCCC/C(=C\c3ccc(C(=N)N(C)C)cc3)C2=O)cc1
InChIKey: ACQPTINNLFSDRI-AASGQRNASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin(FIIa).
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 428.58, ALogP 5.07, HBA 3, HBD 2, PSA 71.25, QED 0.31
Compound (SMILES): COc1ccc(-c2cc(C(=O)O)c3ccccc3n2)cc1
InChIKey: ZCNPYYVKVXSLQF-UHFFFAOYSA-N
Target: Bifunctional glutamate/proline--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: P07814
Assay: Aminoacylation activity against human prolyl-tRNA synthetase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 279.3, ALogP 3.61, HBA 3, HBD 1, PSA 59.42, QED 0.8
Compound (SMILES): COc1ccc(S(=O)(=O)N2C/C(=N\O)C[C@@H]2C(=O)NO)cc1
InChIKey: SFESNYSPTLYJFZ-JYVXZMADSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against gelatinase-A (matrix metalloprotease-2).
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 329.33, ALogP -0.21, HBA 7, HBD 3, PSA 128.53, QED 0.4
Compound (SMILES): COc1ccc2[nH]c3ncnc(Nc4cccc(Br)c4)c3c2c1
InChIKey: CGDCJUNSPFHRTH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor autophosphorylation in A431 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 369.22, ALogP 4.63, HBA 4, HBD 2, PSA 62.83, QED 0.55
Compound (SMILES): CC(C)OC(=O)C1C(c2ccc(I)cc2)CC2CCC1N2CCF
InChIKey: NVIWNKDTUFBAPU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity towards serotonin transporter in rat cerebral cortical homogenates by [3H]paroxetine displacement.
Measurement: Ki = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 445.32, ALogP 4.15, HBA 3, HBD 0, PSA 29.54, QED 0.5
Compound (SMILES): N=C(N)c1ccc(/C=C2\CCCC/C(=C\c3ccc(C(N)=O)cc3)C2=O)cc1
InChIKey: BWVHRWKRSPMRHO-IWGRKNQJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin(FIIa).
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 373.46, ALogP 3.68, HBA 3, HBD 3, PSA 110.03, QED 0.33
Compound (SMILES): Cc1c(-c2ccccc2)c2c(n1Cc1ccccc1)[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN(CC1CC1)C(C4)[C@]3(O)C2
InChIKey: XKUPUVJJRUFEFD-XHXNDBPSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards recombinant human Opioid receptor delta 1 transfected in to CHO cells for the displacement of [3H]Cl-DPDPE (delta)
Measurement: Ki = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 544.7, ALogP 5.92, HBA 5, HBD 2, PSA 57.86, QED 0.33
Compound (SMILES): CN(C)C(=N)c1ccc(/C=C2\CCCC/C(=C\c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: RXIPPQMJCYDVEA-HCMSTVRCSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin(FIIa).
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 400.53, ALogP 4.47, HBA 3, HBD 3, PSA 94.03, QED 0.31
Compound (SMILES): C/N=C(\N)c1ccc(/C=C2\CCCC/C(=C\c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: OYDUESKWRWEILZ-OZNQKUEASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin(FIIa).
Measurement: Ki = 12850 nM (pChEMBL 4.889999866485596)
Descriptors: MW 386.5, ALogP 3.92, HBA 3, HBD 3, PSA 105.32, QED 0.32
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)NC(Cc2cccc(C(N)N)c2)C(=O)N2CCN(C(=O)OCc3ccccc3)CC2)c(C(C)C)c1
InChIKey: AAQGLVFLWHWSKW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibitory activity against bovine coagulation factor X expressed as dissociation constant
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 677.91, ALogP 5.34, HBA 7, HBD 3, PSA 148.06, QED 0.22
Compound (SMILES): O=C(O)c1cc(-c2ccc(Cl)s2)nc2ccccc12
InChIKey: GNBCDNSGZAPUEF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 289.74, ALogP 4.31, HBA 3, HBD 1, PSA 50.19, QED 0.76
Compound (SMILES): COC(=O)C1CCCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)C1
InChIKey: KKNAAPVJEPGURT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibitory activity against bovine coagulation factor X expressed as dissociation constant
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 522.63, ALogP 2.43, HBA 6, HBD 3, PSA 142.65, QED 0.24
Compound (SMILES): O=C(O)c1cc(-c2ccc(Br)cc2)nc2ccc(-c3ccc(O)cc3)cc12
InChIKey: RPWZLVCFUYJNGM-UHFFFAOYSA-N
Target: Bifunctional glutamate/proline--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: P07814
Assay: Aminoacylation activity against human prolyl-tRNA synthetase
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 420.26, ALogP 5.74, HBA 3, HBD 2, PSA 70.42, QED 0.44
Compound (SMILES): O=C(O)/C=C/c1ccc2nc(-c3ccc(Br)cc3)cc(C(=O)O)c2c1
InChIKey: OQYGDBLJHDKCPQ-KRXBUXKQSA-N
Target: Bifunctional glutamate/proline--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: P07814
Assay: Aminoacylation activity against human prolyl-tRNA synthetase
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 398.21, ALogP 4.46, HBA 3, HBD 2, PSA 87.49, QED 0.63
Compound (SMILES): COc1cccc2ncn(-c3ccccc3)c12
InChIKey: IUSGVJIKISFUGU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 224.26, ALogP 3.03, HBA 3, HBD 0, PSA 27.05, QED 0.67
Compound (SMILES): Cc1cccc2ncn(-c3ccccc3)c12
InChIKey: IOQOUTRINKBYEG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 208.26, ALogP 3.33, HBA 2, HBD 0, PSA 17.82, QED 0.6
Compound (SMILES): N#Cc1cccc(-n2cnc3ccccc32)c1
InChIKey: ATUPUCFKLIDOKP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 219.25, ALogP 2.9, HBA 3, HBD 0, PSA 41.61, QED 0.63
Compound (SMILES): CC(=O)c1cccc(-n2cnc3ccccc32)c1
InChIKey: YEZBTOKPSWGTJB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 236.27, ALogP 3.23, HBA 3, HBD 0, PSA 34.89, QED 0.64
Compound (SMILES): c1ccc(-n2cnc3ccccc32)nc1
InChIKey: ZTJWSSVLQJKPTJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 195.22, ALogP 2.42, HBA 3, HBD 0, PSA 30.71, QED 0.6
Compound (SMILES): C#CCCOS(N)(=O)=O
InChIKey: JWJFYDSBQDUHDA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX.
Measurement: Ki = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 149.17, ALogP -0.77, HBA 3, HBD 1, PSA 69.39, QED 0.42
Compound (SMILES): Oc1ccc(-n2cnc3ccccc32)cc1
InChIKey: YPKCOJPZSAGCHD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 210.24, ALogP 2.73, HBA 3, HBD 1, PSA 38.05, QED 0.67
Compound (SMILES): CCOC(=O)c1c(C)cc2c(CO)n[nH]c(=O)c2c1C
InChIKey: DUQOOLBWGUKRAJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 276.29, ALogP 1.21, HBA 5, HBD 2, PSA 92.28, QED 0.82
Compound (SMILES): CC1CCCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)C1
InChIKey: QWYULBQCYGUSGL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibitory activity against bovine coagulation factor X expressed as dissociation constant
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 478.62, ALogP 3.27, HBA 4, HBD 3, PSA 116.35, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)C(CC(=O)NO)Cc2ccccc2)cc1
InChIKey: AFJPLWPNTPTDED-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2 (MMP-2), gelatinase-A
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 349.41, ALogP 1.98, HBA 5, HBD 2, PSA 92.7, QED 0.59
Compound (SMILES): COC(=O)C1C(c2ccc(I)cc2)CC2CCC1N2CC(F)F
InChIKey: FKZOXEDUAJXTNL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity towards serotonin transporter in rat cerebral cortical homogenates by [3H]paroxetine displacement.
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 435.25, ALogP 3.67, HBA 3, HBD 0, PSA 29.54, QED 0.53
Compound (SMILES): Nc1ccc2nc(-c3ccc(Br)cc3)cc(C(=O)O)c2c1
InChIKey: MQSHNAJWQYMTOJ-UHFFFAOYSA-N
Target: Bifunctional glutamate/proline--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: P07814
Assay: Aminoacylation activity against human prolyl-tRNA synthetase
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 343.18, ALogP 3.94, HBA 3, HBD 2, PSA 76.21, QED 0.69
Compound (SMILES): O=C(O)c1cc(-c2ccc(Br)cc2)nc2ccc(S(=O)(=O)O)cc12
InChIKey: UBLBOXFCHGYNRT-UHFFFAOYSA-N
Target: Bifunctional glutamate/proline--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: P07814
Assay: Aminoacylation activity against human prolyl-tRNA synthetase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.23, ALogP 3.61, HBA 4, HBD 2, PSA 104.56, QED 0.64
Compound (SMILES): O=C(O)c1ccc2c(c1)ncn2-c1ccccc1
InChIKey: QTVKJLNIUBHSTK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 238.25, ALogP 2.72, HBA 3, HBD 1, PSA 55.12, QED 0.75
Compound (SMILES): COC(=O)c1ccc2ncn(-c3ccccc3)c2c1
InChIKey: RIIGOZIXLFQUIQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 252.27, ALogP 2.81, HBA 4, HBD 0, PSA 44.12, QED 0.66
Compound (SMILES): O=C(O)c1ccc2ncn(-c3ccccc3)c2c1
InChIKey: FGUWJWYUTCLUGU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 238.25, ALogP 2.72, HBA 3, HBD 1, PSA 55.12, QED 0.75
Compound (SMILES): CCCCc1cc2c(=O)cc(C(=O)O)[nH]c2c2c(=O)cc(C(=O)O)[nH]c12
InChIKey: BQVIONBNDNFCCP-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in HEK293T cells co-expressing beta-arrestin2 assessed as induction of beta-arrestin2 recruitment by BRET assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 356.33, ALogP 2.11, HBA 4, HBD 4, PSA 140.32, QED 0.52
Compound (SMILES): CNC(=O)C(Cc1cccc(C(N)N)c1)NC(=O)CNS(=O)(=O)c1ccc2ccccc2c1
InChIKey: UWYVWDFZUZQMQE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibitory activity against bovine coagulation factor X expressed as dissociation constant
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 469.57, ALogP 0.51, HBA 6, HBD 5, PSA 156.41, QED 0.29
Compound (SMILES): CC[C@@H](C(N)=O)N1CCCC1=O
InChIKey: HPHUVLMMVZITSG-LURJTMIESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 170.21, ALogP -0.13, HBA 2, HBD 1, PSA 63.4, QED 0.64
Compound (SMILES): O=C(O)c1cc(-c2ccncc2)nc2ccccc12
InChIKey: IBXRRNLSWGROLA-UHFFFAOYSA-N
Target: Bifunctional glutamate/proline--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: P07814
Assay: Aminoacylation activity against human prolyl-tRNA synthetase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 250.26, ALogP 3, HBA 3, HBD 1, PSA 63.08, QED 0.76
Compound (SMILES): Brc1cccc(Nc2ncnc3c2sc2ccccc23)c1
InChIKey: FNWRJIWVXKOMHC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor autophosphorylation in A431 cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 356.25, ALogP 5.35, HBA 4, HBD 1, PSA 37.81, QED 0.53
Compound (SMILES): COC(=O)C1C(c2ccc(I)cc2)CC2CCC1N2CCCCl
InChIKey: PACSAYNXHRWUOO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity towards serotonin transporter in rat cerebral cortical homogenates by [3H]paroxetine displacement.
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 447.74, ALogP 4.03, HBA 3, HBD 0, PSA 29.54, QED 0.39
Compound (SMILES): COc1ccc2c(c1)ncn2-c1ccsc1
InChIKey: XBRXJBQOLZZMNF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 230.29, ALogP 3.1, HBA 4, HBD 0, PSA 27.05, QED 0.68
Compound (SMILES): Clc1ccc2c(c1)ncn2-c1ccccc1
InChIKey: HZKQZYHQAFKGAI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 228.68, ALogP 3.68, HBA 2, HBD 0, PSA 17.82, QED 0.62
Compound (SMILES): NS(=O)(=O)OC(C(F)(F)F)C(F)(F)F
InChIKey: MIEKENGUIASFSB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II.
Measurement: Ki = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 247.12, ALogP 0.7, HBA 3, HBD 1, PSA 69.39, QED 0.73
Compound (SMILES): CCOC(=O)c1cnc2c(cnn2CC)c1NN=C(C)C
InChIKey: OPQRBXUBWHDHPQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 289.34, ALogP 2.44, HBA 7, HBD 1, PSA 81.4, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](CC#N)CCc1ccccc1
InChIKey: LPKLZMYDIQKCTA-PMACEKPBSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Equilibrium dissociation constant determined using fluorescence based competitive binding assay towards Cathepsin S
Measurement: Kd > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 400.52, ALogP 2.47, HBA 4, HBD 2, PSA 94.46, QED 0.67
Compound (SMILES): c1ccc(C(CCc2nc(CCNCCCCc3ccccn3)c[nH]2)c2ccccc2)cc1
InChIKey: XPTQCQILQOIXEE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Effective concentration against histamine H1 receptor in endothelium-Denuded rings of guinea pig Aorta
Measurement: EC50 = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 438.62, ALogP 5.72, HBA 3, HBD 2, PSA 53.6, QED 0.26
Compound (SMILES): c1ccc(C(CCc2nc(CCNCCc3cnc[nH]3)c[nH]2)c2ccccc2)cc1
InChIKey: IECPJVGHHUNYNJ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Effective concentration against histamine H1 receptor in endothelium-Denuded rings of guinea pig Aorta
Measurement: EC50 = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 399.54, ALogP 4.27, HBA 3, HBD 3, PSA 69.39, QED 0.33
Compound (SMILES): c1ccc(C(CCc2nc(CCNCCc3ccncc3)c[nH]2)c2ccccc2)cc1
InChIKey: FIEKJLNIAUNVST-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Tested for Antagonistic activity at histamine H3 receptor in guinea pig ileal longitudinal muscle in the presence of mepyramine at a concentration of 1-3 micro M
Measurement: Kd > 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 410.57, ALogP 4.94, HBA 3, HBD 2, PSA 53.6, QED 0.34
Compound (SMILES): c1ccc(C(CCc2nc(CCNCCCCCc3cccnc3)c[nH]2)c2ccccc2)cc1
InChIKey: FLLLBFFMUHXPJP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Tested for Antagonistic activity at histamine H3 receptor in guinea pig ileal longitudinal muscle in the presence of mepyramine at a concentration of 1-3 micro M
Measurement: Kd > 316.23 nM (pChEMBL 6.5)
Descriptors: MW 452.65, ALogP 6.11, HBA 3, HBD 2, PSA 53.6, QED 0.23
Compound (SMILES): COC(=O)C1C(c2ccc(I)cc2)CC2CCC1N2CCCO
InChIKey: WVYIUPVTXSPATQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity towards serotonin transporter in rat cerebral cortical homogenates by [3H]paroxetine displacement.
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 429.3, ALogP 2.78, HBA 4, HBD 1, PSA 49.77, QED 0.58
Compound (SMILES): Clc1cccc2ncn(-c3ccccc3)c12
InChIKey: PDSHRCZMKKCNRB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 228.68, ALogP 3.68, HBA 2, HBD 0, PSA 17.82, QED 0.62
Compound (SMILES): COc1ccc(-n2cnc3ccccc32)cc1
InChIKey: KLXBTJMLKGVJTR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 224.26, ALogP 3.03, HBA 3, HBD 0, PSA 27.05, QED 0.67
Compound (SMILES): COc1ccc2c(c1)ncn2-c1cccs1
InChIKey: WSBDTCAGQYGFIR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 230.29, ALogP 3.1, HBA 4, HBD 0, PSA 27.05, QED 0.68