lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)ON([C@H](CCNC(=O)CCCNC(=O)c1cccc(C(=O)NCCCC(=O)NCC[C@H](C(=O)NO)N(OC(C)C)S(=O)(=O)c2ccc(-c3ccccc3)cc2)c1)C(=O)NO)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: QTGQZAQZBAEHLR-URZIEALYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1 in MMPi assay
Measurement: IC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 1115.3
Compound (SMILES): CC(C)ON([C@H](CCNC(=O)c1cccc(C(=O)NCC[C@H](C(=O)O)N(OC(C)C)S(=O)(=O)c2ccc(-c3ccccc3)cc2)c1)C(=O)O)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: WAYKDGBJSUBARX-NCRNUEESSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Matrix metalloprotease-2 in MMPi assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 915.06, ALogP 6.23, HBA 10, HBD 4, PSA 226.02, QED 0.06
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C2C1
InChIKey: MIJYXULNPSFWEK-FQRDBSNUSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 456.71, ALogP 7.23, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): CCCCCCCCNC(=O)Oc1cccc(OC(=O)CCCCCCC)c1
InChIKey: RNEJJSXYSXRWJZ-UHFFFAOYSA-N
Target: Acidic phospholipase A2 CM-I (SINGLE PROTEIN), Naja mossambica
UniProt: P00602
Assay: Inhibitory activity against phospholipase A2
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 391.55, ALogP 6.4, HBA 4, HBD 1, PSA 64.63, QED 0.21
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C=CC(=O)C(C)(C)C5CC[C@]43C)C2C1
InChIKey: XUFKJBCNDZKPJY-YUVMXPMLSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of inducible nitric oxide synthase in activated macrophages
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 452.68, ALogP 7.22, HBA 2, HBD 1, PSA 54.37, QED 0.43
Compound (SMILES): COc1ccccc1CNCC(O)c1ccc(C(F)(F)F)cc1
InChIKey: JNNGTMPRWBIGGP-UHFFFAOYSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68849
Assay: Inhibitory concentration against Staphylococcus aureus Phenylalanyl-tRNA synthetase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.33, ALogP 3.54, HBA 3, HBD 2, PSA 41.49, QED 0.85
Compound (SMILES): OC(CNCc1ccccc1OCc1nc2ccccc2[nH]1)c1cc(Br)cs1
InChIKey: IPWNCKFFJZRKSJ-UHFFFAOYSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68849
Assay: Inhibitory concentration against Staphylococcus aureus Phenylalanyl-tRNA synthetase
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 458.38, ALogP 4.79, HBA 5, HBD 3, PSA 70.17, QED 0.36
Compound (SMILES): CCCC[C@H](NC(=O)OC1CC2CCC1C2)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: HMVXEHSUUNUEBL-BEMVKYSYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against human cathepsin K
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 400.52, ALogP 3.91, HBA 4, HBD 2, PSA 84.5, QED 0.62
Compound (SMILES): NCCCCOc1ccccc1CNCC(O)c1cc(Br)cs1
InChIKey: CXISKZTXKGURIN-UHFFFAOYSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68849
Assay: Inhibitory concentration against Staphylococcus aureus Phenylalanyl-tRNA synthetase
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 399.35, ALogP 3.45, HBA 5, HBD 3, PSA 67.51, QED 0.54
Compound (SMILES): O=C(Nc1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)C1CC1
InChIKey: DZEPNNZXCOUGMX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against human poly (ADP-ribose) polymerase 1 (PARP-1)
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 319.36, ALogP 2.86, HBA 3, HBD 2, PSA 74.85, QED 0.78
Compound (SMILES): N#Cc1ccc(NCC(F)(F)c2ccccn2)[n+]([O-])c1CC(=O)NCc1ncccc1F
InChIKey: ZWVYGCIFBNEGDO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin in human plasma
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 442.4, ALogP 2.18, HBA 6, HBD 2, PSA 117.64, QED 0.41
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1CSc1nc2cc(NC(=O)NC(C)(C)C)ccc2n1Cc1ccccn1
InChIKey: IQAGIMRZZVBEQG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration against rat leutinizing releasing hormone receptor
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 520.62, ALogP 5.61, HBA 8, HBD 2, PSA 124.21, QED 0.18
Compound (SMILES): CCN1C(=O)c2nc(Br)n(Cc3ccc(O)cc3)c2N2C[C@@H](Cc3ccccc3)N=C12
InChIKey: YQLFZSHYGLGIRJ-QGZVFWFLSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human phosphodiesterase 5
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 480.37, ALogP 3.66, HBA 6, HBD 1, PSA 73.96, QED 0.61
Compound (SMILES): CNC(=O)c1ccccc1-c1ccc([C@@H](C)Nc2nccc(C)c2NC(=O)CC(F)(F)F)cc1
InChIKey: PLYGOPSRARZLEU-MRXNPFEDSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibitory constant against human Bradykinin receptor B1 expressed in chinese hamster ovary cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 470.5, ALogP 5.48, HBA 4, HBD 3, PSA 83.12, QED 0.43
Compound (SMILES): CCOCn1oc(=O)c(-c2ccc(F)cc2)c1-c1ccnc(Oc2cccc(O)c2)n1
InChIKey: MGRUIQYDHGZBNA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 423.4, ALogP 4.2, HBA 8, HBD 1, PSA 99.61, QED 0.48
Compound (SMILES): NC(=O)COc1ccccc1CNCC(O)c1cc(Br)cs1
InChIKey: QZUPAPSTAHZYQS-UHFFFAOYSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68849
Assay: Inhibitory concentration against Staphylococcus aureus Phenylalanyl-tRNA synthetase
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 385.28, ALogP 2.2, HBA 5, HBD 3, PSA 84.58, QED 0.65
Compound (SMILES): COc1ccc(-c2c(-c3cccc(C(N)=O)c3)oc3ncnc(N)c23)cc1
InChIKey: VRVQOPMRCYIGHU-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibitory concentration against human tyrosine protein kinase receptor TIE-2
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 360.37, ALogP 3.25, HBA 6, HBD 2, PSA 117.26, QED 0.58
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1cccc(Cc2nnc(O)c3ccccc23)c1
InChIKey: VVHSXBBCHBGZKG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against human poly (ADP-ribose) polymerase 1 (PARP-1)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 381.39, ALogP 3.73, HBA 5, HBD 1, PSA 83.39, QED 0.55
Compound (SMILES): CCOc1ccccc1-c1nc(O)c2nc3ccc(C#N)cn3c2n1
InChIKey: GEBDJMLCKKYPHZ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5 isolated from human platelets
Measurement: IC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 331.34, ALogP 2.92, HBA 7, HBD 1, PSA 96.33, QED 0.62
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)ccc1C(=O)c1c(F)cccc1F
InChIKey: CCHCEDJEDOOBOI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In vitro inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 404.4, ALogP 2.56, HBA 6, HBD 3, PSA 128.17, QED 0.56
Compound (SMILES): O=C1CC(c2ccccc2)C(=O)N1c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
InChIKey: KRKQZVWWDLJDAN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against human poly (ADP-ribose) polymerase 1 (PARP-1)
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 427.44, ALogP 3.7, HBA 4, HBD 1, PSA 83.13, QED 0.5
Compound (SMILES): CC(C)CCN(Cc1ccc2ccc(C(=N)N)cc2c1)C(=O)c1cccc2ccccc12
InChIKey: MDPNAJSOXUUCRL-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition constant towards human coagulation factor VII
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 423.56, ALogP 5.97, HBA 2, HBD 2, PSA 70.18, QED 0.28
Compound (SMILES): CCCCn1c(S)nnc1-c1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: NOPOORGFHQZTPJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory constant against human Carbonic anhydrase IX
Measurement: Ki = 96800 nM (pChEMBL 4.010000228881836)
Descriptors: MW 407.95, ALogP 4.52, HBA 6, HBD 1, PSA 64.85, QED 0.61
Compound (SMILES): Cc1[nH]c2nc(N)nc(O)c2c1Sc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: IYPMQKXLCJQBQC-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibitory concentration against human thymidylate synthase
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 362.33, ALogP 2.52, HBA 9, HBD 3, PSA 174.1, QED 0.46
Compound (SMILES): Cc1[nH]c2nc(N)nc(O)c2c1Sc1cc(Cl)cc(Cl)c1
InChIKey: UCKWWQJKSKXTDX-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibitory concentration against human thymidylate synthase
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 341.22, ALogP 4.01, HBA 5, HBD 3, PSA 87.82, QED 0.66
Compound (SMILES): Cc1nc(-c2ccccc2)sc1C(=O)Nc1cccc(Cc2nnc(O)c3ccccc23)c1
InChIKey: CQPPAVLCJPKURR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against human poly (ADP-ribose) polymerase 1 (PARP-1)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 452.54, ALogP 5.61, HBA 6, HBD 2, PSA 88, QED 0.36
Compound (SMILES): CN1CC(=O)N(c2cc(Cc3nnc(O)c4ccccc34)ccc2F)C(=O)C1
InChIKey: HFSGPXBBTUYHGE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against human poly (ADP-ribose) polymerase 1 (PARP-1)
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 380.38, ALogP 1.87, HBA 6, HBD 1, PSA 86.63, QED 0.7
Compound (SMILES): COc1cc2c(cc1OC)[C@H](C[C@H](O)c1ccc(Cl)cc1)NCC2
InChIKey: PWAWBYGMUYUAIE-IRXDYDNUSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Mean inhibitory concentration against rat N-methyl-D-aspartate (NMDA) glutamate receptor 1a/2B expressed in Xenopus oocytes
Measurement: IC50 = 10540 nM (pChEMBL 4.980000019073486)
Descriptors: MW 347.84, ALogP 3.67, HBA 4, HBD 2, PSA 50.72, QED 0.87
Compound (SMILES): CCCNC(=O)Nc1cccc(Cc2nnc(O)c3ccccc23)c1
InChIKey: LUJZFLMKPMTTOA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against human poly (ADP-ribose) polymerase 1 (PARP-1)
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 336.4, ALogP 3.46, HBA 4, HBD 3, PSA 87.14, QED 0.67
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)Nc1ccc2c(cnn2CCN2CCCC2)c1
InChIKey: OHLRSGMODYTCJK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Inhibitory concentration against mouse Melanin-concentrating hormone receptor 1 expressed in IMR-32 cells using [125I]MCH
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 441.54, ALogP 5.57, HBA 5, HBD 2, PSA 71.42, QED 0.39
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)Nc1ccc2c(cnn2CCCNC2CCCC2)c1
InChIKey: DFSPHRXFDNSOGP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Inhibitory concentration against mouse Melanin-concentrating hormone receptor 1 expressed in IMR-32 cells using [125I]MCH
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 469.59, ALogP 6.39, HBA 5, HBD 3, PSA 80.21, QED 0.25
Compound (SMILES): Cc1coc(NS(=O)(=O)c2cccc(Cl)c2CC(=O)O)n1
InChIKey: SZAQFUBLGDHTCD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibitory concentration against human 11-beta-hydroxysteroid dehydrogenase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.75, ALogP 2.06, HBA 5, HBD 2, PSA 109.5, QED 0.87
Compound (SMILES): NC(=O)Nc1sc(C#Cc2cccc(NC(=O)c3ccncc3)c2)cc1C(N)=O
InChIKey: SJQNSJUBWWKHCQ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory concentration against human recombinant I-kappa-B-kinase 2 from 3 experiments
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 405.44, ALogP 2.38, HBA 5, HBD 4, PSA 140.2, QED 0.49
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1CSc1nc2cc(NC(=O)CC(C)(C)C)ccc2n1C(C)C
InChIKey: LVUPBNNPBKETLI-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration against rat leutinizing releasing hormone receptor
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 470.6, ALogP 6.2, HBA 7, HBD 1, PSA 99.29, QED 0.24
Compound (SMILES): COc1ccc(NC(=O)/C=C/c2ccc(-c3nc4cc(CC(=O)O)ccc4o3)c(F)c2)c(F)c1
InChIKey: MBWMJDMLSYXHCR-RUDMXATFSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vitro inhibitory concentration against human Heparanase
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 464.42, ALogP 5.06, HBA 5, HBD 2, PSA 101.66, QED 0.37
Compound (SMILES): COc1cccc(/C=C/C(=O)Nc2ccc(-c3nc4cc(CC(=O)O)ccc4o3)cc2)c1
InChIKey: UOUILQHLHKSOPU-WUXMJOGZSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vitro inhibitory concentration against human Heparanase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 428.44, ALogP 4.78, HBA 5, HBD 2, PSA 101.66, QED 0.41
Compound (SMILES): O=C(O)Cc1ccc2oc(-c3ccc(NC(=O)/C=C/c4ccc(C(F)(F)F)cc4)c(F)c3)nc2c1
InChIKey: URTUDUORTGZHPY-ONNFQVAWSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vitro inhibitory concentration against human Heparanase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 484.41, ALogP 5.93, HBA 4, HBD 2, PSA 92.43, QED 0.26
Compound (SMILES): C[C@@H](NC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccccn2)[n+]1[O-])c1cc(Cl)ccc1CN
InChIKey: LKTSCUAWRZESAE-CQSZACIVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin in human plasma
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 510.37, ALogP 4.1, HBA 5, HBD 3, PSA 106.98, QED 0.3
Compound (SMILES): C[C@H](N)c1ccc(Cl)cc1CNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccccn2)[n+]1[O-]
InChIKey: RZXZUAALRUDJDI-AWEZNQCLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin in human plasma
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 510.37, ALogP 4.1, HBA 5, HBD 3, PSA 106.98, QED 0.3
Compound (SMILES): O=C(O)Cc1ccc2oc(-c3ccc(NC(=O)/C=C/c4cccc(Br)c4)c(F)c3)nc2c1
InChIKey: OSKWKMDITRAVSG-WEVVVXLNSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vitro inhibitory concentration against human Heparanase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 495.3, ALogP 5.68, HBA 4, HBD 2, PSA 92.43, QED 0.34
Compound (SMILES): CCCCCCCCCC(=O)N(CCN(C)C)C(C)c1nc2ccccc2c(=O)n1-c1ccc(OC)cc1
InChIKey: RWRKPZJCRICMSC-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibitory concentration against CX3C chemokine receptor 3 expressed in human HEK293 cells using [125I]CXCL10 as radioligand
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 520.72, ALogP 5.99, HBA 6, HBD 0, PSA 67.67, QED 0.23
Compound (SMILES): O=C(O)[C@@H]1C2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: AADVZSXPNRLYLV-YYCJRWKUSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: In vitro binding affinity measured by displacement of [3H]rauwolscine from alpha-2c adrenergic receptor expressed in CHO cells in presence of phentolamine
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 340.42, ALogP 2.56, HBA 3, HBD 3, PSA 76.56, QED 0.75
Compound (SMILES): O=C(CCCNC(=O)[C@@H]1C2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O)OCc1ccccc1
InChIKey: JZGCFEQRHXUOAB-BUCDTFABSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: In vitro binding affinity measured by displacement of [3H]rauwolscine from alpha-2c adrenergic receptor expressed in CHO cells in presence of phentolamine
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 515.65, ALogP 4.11, HBA 5, HBD 3, PSA 94.66, QED 0.33
Compound (SMILES): CC(C)(C)OC(=O)NCCCNC(=O)[C@@H]1C2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: QKNLXLITLKKTTC-KOASTNMESA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: In vitro binding affinity measured by displacement of [3H]rauwolscine from alpha-2c adrenergic receptor expressed in CHO cells in presence of phentolamine
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 496.65, ALogP 3.51, HBA 5, HBD 4, PSA 106.69, QED 0.47
Compound (SMILES): O=C(NCCCNC(=O)[C@@H]1C2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O)OCc1ccccc1
InChIKey: CDNZAOVICDKJNC-ZXLWIGOHSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: In vitro binding affinity measured by displacement of [3H]rauwolscine from alpha-2c adrenergic receptor expressed in CHO cells in presence of phentolamine
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 530.67, ALogP 3.91, HBA 5, HBD 4, PSA 106.69, QED 0.35
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(O)c2nc3c(C)cccn3c2n1
InChIKey: KLQSJPGBFVWQFD-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5 isolated from human platelets
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 482.57, ALogP 2.29, HBA 9, HBD 1, PSA 113.16, QED 0.46
Compound (SMILES): O=C(c1cccc(Cl)c1OCc1csc(-c2ccc(Cl)cc2)n1)N1CCCC1
InChIKey: AFKXGCRKLGXFGG-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against Na v1.7 channel expressed in HEK293 cells using Voltage/Ion Probe Reader (VIPR) assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 433.36, ALogP 5.93, HBA 4, HBD 0, PSA 42.43, QED 0.5
Compound (SMILES): Nc1ccc2on(C[C@@H]3C[C@H]4c5ccccc5Oc5ccc(Br)cc5[C@H]4O3)c2c1
InChIKey: RBZVBPKXRQQXIX-YGJVYZRNSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: In vitro binding affinity against norepinephrine transporter using [3H]-nisoxetine as radioligand
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 451.32, ALogP 6, HBA 5, HBD 1, PSA 62.55, QED 0.38
Compound (SMILES): NC(=O)C1CCN(CCCn2ncc3cc(NC(=O)Nc4ccc(Oc5ccccc5)cc4)ccc32)CC1
InChIKey: TUWQPPDDQLRBMO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Inhibitory concentration against mouse Melanin-concentrating hormone receptor 1 expressed in IMR-32 cells using [125I]MCH
Measurement: IC50 = 40.6 nM (pChEMBL 7.389999866485596)
Descriptors: MW 512.61, ALogP 5.06, HBA 6, HBD 3, PSA 114.51, QED 0.29
Compound (SMILES): NCCCNC(=O)[C@@H]1C2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: DREAQJWFKWPENL-CVZXYRABSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: In vitro binding affinity measured by displacement of [3H]rauwolscine from alpha-2c adrenergic receptor expressed in CHO cells in presence of phentolamine
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 396.54, ALogP 1.94, HBA 4, HBD 4, PSA 94.38, QED 0.59
Compound (SMILES): COc1cccc(C(=O)N2CCCCC2)c1OCc1csc(-c2ccc(Cl)cc2)n1
InChIKey: UKAHZXRHPDREGU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against Na v1.7 channel expressed in HEK293 cells using Voltage/Ion Probe Reader (VIPR) assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 442.97, ALogP 5.68, HBA 5, HBD 0, PSA 51.66, QED 0.49
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1CSc1nc2cc(NC(=O)NC(C)(C)C)ccc2n1-c1ccccc1
InChIKey: OCWODOVKPXKYFP-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration against rat leutinizing releasing hormone receptor
Measurement: IC50 > 2600 nM (pChEMBL 5.585000038146973)
Descriptors: MW 505.6, ALogP 6.15, HBA 7, HBD 2, PSA 111.32, QED 0.18
Compound (SMILES): N#Cc1ccc(NCC(F)(F)c2ccccn2)[n+]([O-])c1CC(=O)NCc1ccccc1
InChIKey: WJIWFRWKGABLTN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin in human plasma
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 423.42, ALogP 2.65, HBA 5, HBD 2, PSA 104.75, QED 0.43
Compound (SMILES): Cn1nc(C(F)(F)F)c2c1CN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)CC2
InChIKey: YRORWTLDPCLKPS-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against human dipeptidylpeptidase IV
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 402.37, ALogP 2.56, HBA 4, HBD 1, PSA 64.15, QED 0.8
Compound (SMILES): N[C@@H](CC(=O)N1CCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C1)Cc1cc(F)ccc1F
InChIKey: CAQMKMNMFLNEDL-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against human dipeptidylpeptidase IV
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 481.49, ALogP 4.95, HBA 4, HBD 1, PSA 59.22, QED 0.52
Compound (SMILES): O=C(O)Cc1ccc2oc(-c3ccc(/C=C/C(=O)Nc4ccccc4OC(F)F)cc3)nc2c1
InChIKey: ADHQVVXXMAEVDY-XYOKQWHBSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vitro inhibitory concentration against human Heparanase
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 464.42, ALogP 5.38, HBA 5, HBD 2, PSA 101.66, QED 0.34
Compound (SMILES): COc1ccccc1NC(=O)/C=C/c1ccc(-c2nc3cc(CC(=O)O)ccc3o2)cc1
InChIKey: VNUNFLMIWDHRDL-UKTHLTGXSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vitro inhibitory concentration against human Heparanase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.44, ALogP 4.78, HBA 5, HBD 2, PSA 101.66, QED 0.41
Compound (SMILES): COc1ccc(CCN(Cc2ccc3ccc(C(=N)N)cc3c2)C(=O)c2cccc3ccccc23)cc1OC
InChIKey: JMYLAWWVHLJYJL-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition constant towards human coagulation factor VII
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 517.63, ALogP 6.18, HBA 4, HBD 2, PSA 88.64, QED 0.18
Compound (SMILES): O=C(Cc1c(Cl)ccc(NCC(F)(F)c2ccccn2)[n+]1[O-])NCc1cc(Cl)ccc1-n1cncn1
InChIKey: UMLIWTHQMHPRLZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin in human plasma
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 534.35, ALogP 3.67, HBA 7, HBD 2, PSA 111.67, QED 0.25
Compound (SMILES): COc1ccc(NC(=O)/C=C/c2ccc(-c3nc4cc(CC(=O)O)ccc4o3)cc2)cc1OC
InChIKey: GNXHGZZMPKQVRQ-WUXMJOGZSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vitro inhibitory concentration against human Heparanase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.47, ALogP 4.79, HBA 6, HBD 2, PSA 110.89, QED 0.37
Compound (SMILES): CC(C)C(O)c1cc(C#Cc2cc(C(N)=O)c(NC(N)=O)s2)cs1
InChIKey: NRMDPQABFQCJPG-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory concentration against human recombinant I-kappa-B-kinase 2 from 3 experiments
Measurement: IC50 = 563 nM (pChEMBL 6.25)
Descriptors: MW 363.46, ALogP 2.49, HBA 5, HBD 4, PSA 118.44, QED 0.62
Compound (SMILES): COc1cc2ccnc3c2c(c1OC)COC3(CC(O)CO)OC
InChIKey: IFNPRGSNEVVLRX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against acetylcholinesterase
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 335.36, ALogP 1.32, HBA 7, HBD 2, PSA 90.27, QED 0.82
Compound (SMILES): C/C=C1/N(C)C(C)CC1(c1ccccc1)c1ccccc1
InChIKey: AJRJPORIQGYFMT-RMOCHZDMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibitory concentration against potassium channel HERG
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 277.41, ALogP 4.6, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CCCCCCCCCC(=O)N(CCN(C)C)C(C)c1nc2ccccc2c(=O)n1-c1ccccc1C#N
InChIKey: IKEMGMSJFAOIEK-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibitory concentration against CX3C chemokine receptor 3 expressed in human HEK293 cells using [125I]CXCL10 as radioligand
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 515.7, ALogP 5.85, HBA 6, HBD 0, PSA 82.23, QED 0.25
Compound (SMILES): NC(=O)Nc1sc(C#Cc2cccc(N)c2)cc1C(N)=O
InChIKey: XXEASVYOHKGAAD-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory concentration against human recombinant I-kappa-B-kinase 2 from 3 experiments
Measurement: IC50 = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 300.34, ALogP 1.32, HBA 4, HBD 4, PSA 124.23, QED 0.49
Compound (SMILES): CN(C)C[C@H]1C[C@H]2c3ccccc3Oc3ccc(F)cc3[C@H]2O1
InChIKey: LGHLMADLDHUIJY-WTANOLMUSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: In vitro binding affinity against norepinephrine transporter using [3H]-nisoxetine as radioligand
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 313.37, ALogP 4.11, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): Nc1ccc(Cl)c(CC(=O)NCc2cc(Cl)ccc2-n2cnnn2)[n+]1[O-]
InChIKey: WWBJHXZBZMDWQP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin in human plasma
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 394.22, ALogP 1.04, HBA 7, HBD 2, PSA 125.66, QED 0.49
Compound (SMILES): Cc1cccc(CSc2nc3cc(NC(=O)C4CC4)ccc3n2C(C)C)c1
InChIKey: ZJHDGYPQBJRGGX-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration against rat leutinizing releasing hormone receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.53, ALogP 5.57, HBA 4, HBD 1, PSA 46.92, QED 0.57
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1CSc1nc2cc(NC(=O)NC(C)C)ccc2n1C(C)C
InChIKey: ODAVDFMIZHSDMT-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration against rat leutinizing releasing hormone receptor
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 457.56, ALogP 5.36, HBA 7, HBD 2, PSA 111.32, QED 0.27
Compound (SMILES): Cn1nc2c(c1C(F)(F)F)CN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)CC2
InChIKey: DXPLWSRNTJOVFI-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against human dipeptidylpeptidase IV
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 402.37, ALogP 2.56, HBA 4, HBD 1, PSA 64.15, QED 0.8
Compound (SMILES): N[C@@H](CC(=O)N1CCc2c(C3CC3)n[nH]c2C1)Cc1cc(F)ccc1F
InChIKey: WEALCGSKAOFUDP-CQSZACIVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against human dipeptidylpeptidase IV
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 360.41, ALogP 2.41, HBA 3, HBD 2, PSA 75.01, QED 0.86
Compound (SMILES): O=C(O)Cc1nc(-c2ccc(-c3ccc(NC(=O)c4ccc(OC(F)(F)F)cc4)cc3Cl)o2)cs1
InChIKey: PJVLIVVABDKPAB-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vitro inhibitory concentration against human Heparanase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 522.89, ALogP 6.5, HBA 6, HBD 2, PSA 101.66, QED 0.29
Compound (SMILES): O=C(O)Cc1ccc2oc(-c3ccc(NC(=O)/C=C/c4ccccc4)cc3Cl)nc2c1
InChIKey: GUELDHZDRNACOI-YRNVUSSQSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vitro inhibitory concentration against human Heparanase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 432.86, ALogP 5.43, HBA 4, HBD 2, PSA 92.43, QED 0.4
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3ccc(-c4csc(CC(=O)O)n4)o3)c(Cl)c2)cc1
InChIKey: RWPTWCXMYYVSKK-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vitro inhibitory concentration against human Heparanase
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 468.92, ALogP 5.61, HBA 6, HBD 2, PSA 101.66, QED 0.37
Compound (SMILES): O=C(O)Cc1ccc2oc(-c3ccc(NC(=O)/C=C/c4ccc(Br)cc4)cc3Cl)nc2c1
InChIKey: VIPCZCQIOPRTDP-ONNFQVAWSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vitro inhibitory concentration against human Heparanase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 511.76, ALogP 6.19, HBA 4, HBD 2, PSA 92.43, QED 0.3
Compound (SMILES): NCc1ccc(Cl)cc1C(CO)NC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccccn2)[n+]1[O-]
InChIKey: FYLJTQNKAOOGHV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin in human plasma
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 526.37, ALogP 3.08, HBA 6, HBD 4, PSA 127.21, QED 0.24
Compound (SMILES): N=C(N)c1ccc2ccc(CN(CCc3c[nH]cn3)C(=O)c3cccc4ccccc34)cc2c1
InChIKey: BFXZEJARMWTQJO-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition constant towards human coagulation factor VII
Measurement: Ki = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 447.54, ALogP 4.89, HBA 3, HBD 3, PSA 98.86, QED 0.24
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(O)c2nc3ccc(Br)cn3c2n1
InChIKey: SZTTWQCCKOJGGH-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5 isolated from human platelets
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 547.44, ALogP 2.75, HBA 9, HBD 1, PSA 113.16, QED 0.41
Compound (SMILES): COc1cccc(CN2CCCCCCC2)c1OCc1csc(-c2ccccc2)n1
InChIKey: YPYZRWHMPFMODX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against Na v1.7 channel expressed in HEK293 cells using Voltage/Ion Probe Reader (VIPR) assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 422.59, ALogP 6.16, HBA 5, HBD 0, PSA 34.59, QED 0.46
Compound (SMILES): Oc1ccc2c(c1)sc1c3cc(O)ccc3n(Cc3ccc(OCCN4CCCCCC4)cc3)c21
InChIKey: BARFULUVAFOHAK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha
Measurement: IC50 = 3.34 nM (pChEMBL 8.479999542236328)
Descriptors: MW 486.64, ALogP 6.72, HBA 6, HBD 2, PSA 57.86, QED 0.28
Compound (SMILES): CSC(=N)NCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: CKTQQHSTESGUST-STQMWFEESA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory concentration against human neuronal nitric oxide synthase expressed in Sf-9 cells
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 352.46, ALogP 0.79, HBA 5, HBD 5, PSA 128.3, QED 0.25
Compound (SMILES): CSC(=N)NCC[C@@H](C)[C@H](N)C(=O)OC(C)(C)C
InChIKey: IAGGWXWPUDULOO-BDAKNGLRSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory concentration against human neuronal nitric oxide synthase expressed in Sf-9 cells
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 275.42, ALogP 1.57, HBA 5, HBD 3, PSA 88.2, QED 0.4
Compound (SMILES): CC(C)Oc1cccc(C(=O)N2CCCC2)c1OCc1csc(-c2ccc(Cl)cc2)n1
InChIKey: QBBAECWNSHTHHI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against Na v1.7 channel expressed in HEK293 cells using Voltage/Ion Probe Reader (VIPR) assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 457, ALogP 6.07, HBA 5, HBD 0, PSA 51.66, QED 0.43
Compound (SMILES): Cc1c(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCc2ccccc2)oc2cc3c(cc2c1=O)CCO3
InChIKey: XNOUBIJBQDHELF-QHCPKHFHSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory concentration against human plasma mu-calpain
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 510.55, ALogP 3.26, HBA 6, HBD 2, PSA 114.71, QED 0.35
Compound (SMILES): O=S(=O)(Nc1nc(-c2ccccc2)co1)c1ccccc1
InChIKey: IOHIFKKCDMQXEE-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibitory concentration against human 11-beta-hydroxysteroid dehydrogenase 1
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 300.34, ALogP 3.14, HBA 4, HBD 1, PSA 72.2, QED 0.8
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(C(C)C)CC2)cc1-c1nc(O)c2nc3cccc(C)n3c2n1
InChIKey: HZBIYAYMRFNKDR-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5 isolated from human platelets
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 510.62, ALogP 3.07, HBA 9, HBD 1, PSA 113.16, QED 0.42
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)NC(=O)[C@@H](N)CC(N)=O)cc1)C(=O)N[C@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O
InChIKey: HSAQKBXERSXXGU-WJYAZAQOSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibition of human gonadotropin-releasing hormone expressed in HEK293 cells
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 1650.3
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)NC(=O)[C@H](N)CCC(N)=O)cc1)C(=O)N[C@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O
InChIKey: DJWITMRFQYLBIP-JRBVYZFBSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibition of human gonadotropin-releasing hormone expressed in HEK293 cells
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 1664.33
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)C(N)CN)cc1)C(=O)N[C@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O
InChIKey: FDICHDLNBKALNG-YFENKXLRSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibition of human gonadotropin-releasing hormone expressed in HEK293 cells
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 1579.27
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](Cc1ccc(NC(N)=O)cc1)NC(=O)[C@H](Cc1ccc(NC(=O)C(N)CN)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@H](N)Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O
InChIKey: XZTBRPVFMJICHJ-GNSRQXLJSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibition of human gonadotropin-releasing hormone expressed in HEK293 cells
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 1537.23
Compound (SMILES): O=C(O)Cc1ccc2oc(-c3ccc(NC(=O)/C=C/c4ccccc4)cc3)nc2c1
InChIKey: BKVBJFBMQPPFBY-NTUHNPAUSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vitro inhibitory concentration against human Heparanase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 398.42, ALogP 4.77, HBA 4, HBD 2, PSA 92.43, QED 0.46
Compound (SMILES): O=C(O)Cc1ccc2oc(-c3ccc(NC(=O)CCc4ccc(Br)cc4)cc3Cl)nc2c1
InChIKey: FICOTKYMVMPTDR-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vitro inhibitory concentration against human Heparanase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 513.78, ALogP 6.11, HBA 4, HBD 2, PSA 92.43, QED 0.31
Compound (SMILES): CCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)cc(C(=O)O)c21
InChIKey: VUGSKLGFXZHSTK-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration against rat leutinizing releasing hormone receptor
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 515.59, ALogP 5.27, HBA 8, HBD 3, PSA 148.62, QED 0.2
Compound (SMILES): CCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)cc(C(=O)N3CCCC3)c21
InChIKey: VKCAGWKNTKLGKM-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration against rat leutinizing releasing hormone receptor
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 568.7, ALogP 5.81, HBA 8, HBD 2, PSA 131.63, QED 0.19
Compound (SMILES): N[C@@H](CC(=O)N1CCc2oc(C3CC3)nc2C1)Cc1cc(F)ccc1F
InChIKey: UDXLNEJSRGJBIP-CQSZACIVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against human dipeptidylpeptidase IV
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 361.39, ALogP 2.68, HBA 4, HBD 1, PSA 72.36, QED 0.89
Compound (SMILES): COc1ccccc1CSc1nc2cc(NC(=O)C3CC3)ccc2n1C(C)C
InChIKey: ODDJILAJPUATJH-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration against rat leutinizing releasing hormone receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.53, ALogP 5.27, HBA 5, HBD 1, PSA 56.15, QED 0.55
Compound (SMILES): O=C(O)Cc1ccc2oc(-c3ccc(/C=C/C(=O)Nc4ccc(Cl)cc4Cl)cc3)nc2c1
InChIKey: SYNOEXXXDGJRQQ-ONNFQVAWSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vitro inhibitory concentration against human Heparanase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 467.31, ALogP 6.08, HBA 4, HBD 2, PSA 92.43, QED 0.34
Compound (SMILES): O=C(O)Cc1ccc2oc(-c3ccc(NC(=O)/C=C/c4cccc(Cl)c4)c(F)c3)nc2c1
InChIKey: CSQMTMHPEICAIJ-WEVVVXLNSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vitro inhibitory concentration against human Heparanase
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 450.85, ALogP 5.57, HBA 4, HBD 2, PSA 92.43, QED 0.37
Compound (SMILES): O=C(O)Cc1ccc2oc(-c3ccc(/C=C/C(=O)Nc4ccccc4Cl)cc3)nc2c1
InChIKey: AZTIZJGBXZUAHP-XYOKQWHBSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vitro inhibitory concentration against human Heparanase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 432.86, ALogP 5.43, HBA 4, HBD 2, PSA 92.43, QED 0.4
Compound (SMILES): N[C@@H](CC(=O)N1CCc2nc(-c3ccc(C(F)(F)F)cc3)sc2C1)Cc1cc(F)ccc1F
InChIKey: OENSSLQGRGWSLQ-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against human dipeptidylpeptidase IV
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 481.49, ALogP 4.95, HBA 4, HBD 1, PSA 59.22, QED 0.52
Compound (SMILES): COc1cccc(C(=O)N2CCCC2)c1OC(C)c1csc(-c2ccc(Cl)cc2)n1
InChIKey: JVEFYZADNCMYJH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against Na v1.7 channel expressed in HEK293 cells using Voltage/Ion Probe Reader (VIPR) assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 442.97, ALogP 5.85, HBA 5, HBD 0, PSA 51.66, QED 0.48
Compound (SMILES): N#Cc1ccc2on(C[C@@H]3C[C@H]4c5ccccc5Oc5ccc(Br)cc5[C@H]4O3)c2c1
InChIKey: MHJXLVTYMLXXNI-KEWLPNKHSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: In vitro binding affinity against norepinephrine transporter using [3H]-nisoxetine as radioligand
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 461.32, ALogP 6.29, HBA 5, HBD 0, PSA 60.32, QED 0.35
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)Nc1ccc2c(cnn2CCN2CCC(O)CC2)c1
InChIKey: ZDTYYPHCFHTODO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Inhibitory concentration against mouse Melanin-concentrating hormone receptor 1 expressed in IMR-32 cells using [125I]MCH
Measurement: IC50 = 6130 nM (pChEMBL 5.210000038146973)
Descriptors: MW 471.56, ALogP 4.93, HBA 6, HBD 3, PSA 91.65, QED 0.36
Compound (SMILES): Brc1ccc2c(c1)[C@H]1O[C@H](Cn3oc4ccc(N5CCOCC5)cc43)C[C@H]1c1ccccc1O2
InChIKey: PEWJZKLSPFMXFS-NJVGLYJLSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: In vitro binding affinity against norepinephrine transporter using [3H]-nisoxetine as radioligand
Measurement: Ki = 4105 nM (pChEMBL 5.389999866485596)
Descriptors: MW 521.41, ALogP 6.25, HBA 6, HBD 0, PSA 49, QED 0.32
Compound (SMILES): CCN(CC)CCOc1ccc(Cn2c3ccc(O)cc3c3sc4cc(O)ccc4c32)cc1
InChIKey: IYPFZXICSMWJPY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha
Measurement: IC50 = 31.2 nM (pChEMBL 7.510000228881836)
Descriptors: MW 460.6, ALogP 6.19, HBA 6, HBD 2, PSA 57.86, QED 0.29
Compound (SMILES): O=C(NCCc1ccc(Oc2ccccc2)cc1)Nc1ccc2c(cnn2CCN2CCCC2)c1
InChIKey: AMTYGMJDBHQSJT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Inhibitory concentration against mouse Melanin-concentrating hormone receptor 1 expressed in IMR-32 cells using [125I]MCH
Measurement: IC50 = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 469.59, ALogP 5.29, HBA 5, HBD 2, PSA 71.42, QED 0.35
Compound (SMILES): O=S(=O)(Nc1nc(-c2ccc(C(F)(F)F)cc2)co1)c1ccccc1
InChIKey: WGTONQCOIHXYJF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibitory concentration against human 11-beta-hydroxysteroid dehydrogenase 1
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 368.34, ALogP 4.16, HBA 4, HBD 1, PSA 72.2, QED 0.75
Compound (SMILES): CC(=O)Nc1cccc(C#Cc2cc(C(N)=O)c(NC(N)=O)s2)c1
InChIKey: HEGHXFQNUDFZAU-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory concentration against human recombinant I-kappa-B-kinase 2 from 3 experiments
Measurement: IC50 = 964 nM (pChEMBL 6.019999980926514)
Descriptors: MW 342.38, ALogP 1.7, HBA 4, HBD 4, PSA 127.31, QED 0.63
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)Nc1cccc2c1cnn2CCN1CCCC1
InChIKey: MIDCAWMZEJAYFN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Inhibitory concentration against mouse Melanin-concentrating hormone receptor 1 expressed in IMR-32 cells using [125I]MCH
Measurement: IC50 = 1851 nM (pChEMBL 5.730000019073486)
Descriptors: MW 441.54, ALogP 5.57, HBA 5, HBD 2, PSA 71.42, QED 0.39
Compound (SMILES): O=C(O)Cc1ccc2oc(-c3ccc(/C=C/C(=O)Nc4cccc(Br)c4)cc3)nc2c1
InChIKey: FJDWLMBFDYYEAF-YRNVUSSQSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vitro inhibitory concentration against human Heparanase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 477.31, ALogP 5.54, HBA 4, HBD 2, PSA 92.43, QED 0.36
Compound (SMILES): O=C(O)Cc1ccc2oc(-c3ccc(/C=C/C(=O)Nc4ccc(F)cc4F)cc3F)nc2c1
InChIKey: UBWHDFSXXXWVPD-FPYGCLRLSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vitro inhibitory concentration against human Heparanase
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 452.39, ALogP 5.19, HBA 4, HBD 2, PSA 92.43, QED 0.39
Compound (SMILES): CCOc1ccccc1-c1nc(O)c2nc3cccc(CN4CCCC4)n3c2n1
InChIKey: LHIHHCFCFVNTEO-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5 isolated from human platelets
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 389.46, ALogP 3.64, HBA 7, HBD 1, PSA 75.78, QED 0.56
Compound (SMILES): O=C(O)Cc1nc(-c2ccc(-c3ccc(NC(=O)c4ccccc4)cc3Cl)o2)cs1
InChIKey: CGRGBCLMWXIPRF-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vitro inhibitory concentration against human Heparanase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 438.89, ALogP 5.6, HBA 5, HBD 2, PSA 92.43, QED 0.41
Compound (SMILES): O=C(Cc1c(Cl)ccc(NCC(F)(F)c2ccccn2)[n+]1[O-])NCc1ncccc1-n1cncn1
InChIKey: DGRQVNRNEOKSLE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin in human plasma
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 500.9, ALogP 2.41, HBA 8, HBD 2, PSA 124.56, QED 0.27
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)Cc1c(Cl)ccc(N)[n+]1[O-]
InChIKey: YCYDZLMSTDWRGZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin in human plasma
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 355.23, ALogP 1.53, HBA 4, HBD 3, PSA 108.08, QED 0.56
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1CSc1nc2cc(NC(=O)NC3CC3)ccc2n1C(C)C
InChIKey: UONAATHGPXKXBG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration against rat leutinizing releasing hormone receptor
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 455.54, ALogP 5.11, HBA 7, HBD 2, PSA 111.32, QED 0.28
Compound (SMILES): CN1CCCC1CCN(Cc1ccc2ccc(C(=N)N)cc2c1)C(=O)c1cccc2ccccc12
InChIKey: DQNLQLNKDWCSDB-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition constant towards human coagulation factor VII
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 464.61, ALogP 5.4, HBA 3, HBD 2, PSA 73.42, QED 0.28