lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCNc1cc(NCCSCc2ccc(CN(C)C)o2)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: LFSPBUWIBYIALD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of human butryl cholinesterase.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 466.56, ALogP 3.48, HBA 10, HBD 2, PSA 129.96, QED 0.24
Compound (SMILES): COc1ccc(N(C(=O)CN2C(=O)C(NC(=O)Nc3ccccc3)C(=O)N(c3ccccc3)c3ccccc32)C(C)C)cc1
InChIKey: GAUFCDPHSYEFLM-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Concentration required to displace [125I]Bolton-Hunter CCK-8 from human Cholecystokinin type B receptor expressed in CHO-K1 cells
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 591.67, ALogP 5.34, HBA 5, HBD 2, PSA 111.29, QED 0.27
Compound (SMILES): CN(C)Cc1ccc(CSCCNc2cc(Nc3ccccc3)c([N+](=O)[O-])cc2[N+](=O)[O-])o1
InChIKey: GXKOKBLWYHLOTL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of human butryl cholinesterase.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 471.54, ALogP 5.25, HBA 9, HBD 2, PSA 126.72, QED 0.21
Compound (SMILES): CC(C)=NNc1cc(NCCSCc2ccc(CN(C)C)o2)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: FXEKYXNHJDVDPK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of human butryl cholinesterase.
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 450.52, ALogP 4.31, HBA 10, HBD 2, PSA 139.08, QED 0.21
Compound (SMILES): CN(C)Cc1ccc(CSCCNc2cc(NN)c([N+](=O)[O-])cc2[N+](=O)[O-])o1
InChIKey: PJCKCTODZPQSKT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of human butryl cholinesterase.
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 410.46, ALogP 2.79, HBA 10, HBD 3, PSA 152.74, QED 0.22
Compound (SMILES): O=Cc1cccn1C1CCN(Cc2ccccc2)CC1
InChIKey: DYCKCLZHSRKOSL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2L expressed in CHO cells
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 268.36, ALogP 3.14, HBA 3, HBD 0, PSA 25.24, QED 0.8
Compound (SMILES): COC(=O)CCSC1c2cccc(O)c2C(=O)c2c(O)cccc21
InChIKey: SBGBTBSEHNMJTE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Mus musculus
UniProt: P39655
Assay: Tested for inhibition of 12-LO (12-lipoxygenase) as an inhibitor of 12(S)-HETE biosynthesis in mouse epidermal homogenates
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 344.39, ALogP 3.03, HBA 6, HBD 2, PSA 83.83, QED 0.83
Compound (SMILES): N#CC(C#N)=Cc1ccn(C2CCN(Cc3ccccc3)CC2)c1
InChIKey: BUGYAANIQPCORQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2L expressed in CHO cells
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 316.41, ALogP 3.76, HBA 4, HBD 0, PSA 55.75, QED 0.81
Compound (SMILES): COc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIKey: ZDVPZVBAWYNOOH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory concentration was evaluated against Platelet-derived growth factor receptor beta (PDGFr) tyrosine kinase
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 427.29, ALogP 5.05, HBA 6, HBD 1, PSA 69.04, QED 0.49
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccncc3)nc21
InChIKey: YOKSFKATMBKCHB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory concentration evaluated against fibroblast growth factor receptor 1.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 398.25, ALogP 4.44, HBA 6, HBD 1, PSA 72.7, QED 0.55
Compound (SMILES): Nc1ccccc1SC1c2cccc(O)c2C(=O)c2c(O)cccc21
InChIKey: KCHPRNPGRGELBS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Mus musculus
UniProt: P39655
Assay: Tested for inhibition of 12-LO (12-lipoxygenase) as an inhibitor of 12(S)-HETE biosynthesis in mouse epidermal homogenates
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 349.41, ALogP 4.11, HBA 5, HBD 3, PSA 83.55, QED 0.61
Compound (SMILES): COc1ccccc1N1CCN(CC2CN=C3c4ccccc4NC(=O)N32)CC1
InChIKey: FUCGAUZSWYLMRK-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Displacement of [3H]prazosin from Alpha-1B adrenergic receptor of rat liver membrane
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 391.48, ALogP 2.49, HBA 5, HBD 1, PSA 60.41, QED 0.87
Compound (SMILES): Cn1c(Cc2nc3c(F)c(F)c(F)cc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: LONFZEHXXQEUFG-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of EDTA.
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 511.35, ALogP 1.82, HBA 6, HBD 5, PSA 170.43, QED 0.18
Compound (SMILES): COC1=CC(=O)c2c(cc(C)c(C(C)=O)c2OC(C)=O)C1=O
InChIKey: OKURTLPWYMESEB-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibitory activity against papain using HPLC assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 302.28, ALogP 2.03, HBA 6, HBD 0, PSA 86.74, QED 0.48
Compound (SMILES): CN1CCN(CCCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)CC1
InChIKey: QCDZPARUOUZGLL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory concentration was evaluated against Platelet-derived growth factor receptor beta (PDGFr) tyrosine kinase
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 475.42, ALogP 3.74, HBA 7, HBD 1, PSA 66.29, QED 0.53
Compound (SMILES): c1ccc(CN2CCC(n3ccc(-c4cnco4)c3)CC2)cc1
InChIKey: ASGPPKHUWWRTLM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2L expressed in CHO cells
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 307.4, ALogP 3.98, HBA 4, HBD 0, PSA 34.2, QED 0.73
Compound (SMILES): NC(CSC1c2cccc(O)c2C(=O)c2c(O)cccc21)C(=O)O
InChIKey: PFHGBMLIIWQSFL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Mus musculus
UniProt: P39655
Assay: Tested for inhibition of 12-LO (12-lipoxygenase) as an inhibitor of 12(S)-HETE biosynthesis in mouse epidermal homogenates
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 345.38, ALogP 1.88, HBA 6, HBD 4, PSA 120.85, QED 0.67
Compound (SMILES): O=C(O)CSC1c2cccc(O)c2C(=O)c2c(O)cccc21
InChIKey: ANXSXHVKPNUULX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Mus musculus
UniProt: P39655
Assay: Tested for inhibition of 12-LO (12-lipoxygenase) as an inhibitor of 12(S)-HETE biosynthesis in mouse epidermal homogenates
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 316.33, ALogP 2.55, HBA 5, HBD 3, PSA 94.83, QED 0.81
Compound (SMILES): O=C1C=CC(=O)c2c1ccc1c2ccc2ccccc21
InChIKey: UORKIKBNUWJNJF-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibitory activity against papain using HPLC assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 258.28, ALogP 3.93, HBA 2, HBD 0, PSA 34.14, QED 0.57
Compound (SMILES): COc1ccc(SC2c3cccc(O)c3C(=O)c3c(O)cccc32)cc1
InChIKey: VMHDKWINYYKMJC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Mus musculus
UniProt: P39655
Assay: Tested for inhibition of 12-LO (12-lipoxygenase) as an inhibitor of 12(S)-HETE biosynthesis in mouse epidermal homogenates
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 364.42, ALogP 4.53, HBA 5, HBD 2, PSA 66.76, QED 0.71
Compound (SMILES): Cc1ccc2[nH]c(Cc3nc4ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc4n3C)nc2c1
InChIKey: WOXDRIMKYIYZMA-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of EDTA.
Measurement: Ki = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 471.41, ALogP 1.71, HBA 6, HBD 5, PSA 170.43, QED 0.25
Compound (SMILES): c1ccc(CN2CCC(n3cccc3)CC2)cc1
InChIKey: UPRFZLANTXURKF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2L expressed in CHO cells
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 240.35, ALogP 3.33, HBA 2, HBD 0, PSA 8.17, QED 0.8
Compound (SMILES): CN1CCN(CCCCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)CC1
InChIKey: NMLMUNQQEDDASM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory concentration evaluated against fibroblast growth factor receptor 1.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 489.45, ALogP 4.13, HBA 7, HBD 1, PSA 66.29, QED 0.48
Compound (SMILES): CCCCOC(=O)CCSC1c2cccc(O)c2C(=O)c2c(O)cccc21
InChIKey: MGOATCKLHJYNFG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Mus musculus
UniProt: P39655
Assay: Tested for inhibition of 12-LO (12-lipoxygenase) as an inhibitor of 12(S)-HETE biosynthesis in mouse epidermal homogenates
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 386.47, ALogP 4.2, HBA 6, HBD 2, PSA 83.83, QED 0.55
Compound (SMILES): Oc1cccc2c1O[C@H]1[C@@H](O)CC[C@H]3CN(CC4CC4)CC[C@@]231
InChIKey: KTXMLKWFHNEBJM-FDARSICLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: In vivo binding affinity against kappa opioid receptor was measured by using labeled ligand [3H]ethylketocyclazocine (1 nM) with 500 nM DADLE and 20 nM sufentanil
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 315.41, ALogP 2.28, HBA 4, HBD 2, PSA 52.93, QED 0.88
Compound (SMILES): COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(OCC(=O)O)c(C(=O)O)c1)NC(=O)OC(C)(C)C
InChIKey: DRQXKGKHOSMCBP-IBGZPJMESA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of T-cell Protein Tyrosine Phosphatase (TCPTP)
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 604.61, ALogP 2.75, HBA 10, HBD 5, PSA 207.02, QED 0.15
Compound (SMILES): CCC(CN(C(=O)C(=O)O)c1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)cc1)C(=O)O
InChIKey: YMFKPQJFMJWDRV-YANBTOMASA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of T-cell Protein Tyrosine Phosphatase (TCPTP)
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 673.72, ALogP 3.12, HBA 10, HBD 5, PSA 218.1, QED 0.1
Compound (SMILES): COC(=O)C(CP(=O)(O)O)NC(=O)c1ccc2[nH]c(C(F)(F)c3nc4ccc(C(=O)NC(CP(=O)(O)O)C(=O)OC)cc4n3C)nc2c1
InChIKey: JEEOSKSHTOPGLW-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of EDTA.
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 716.48, ALogP 0.49, HBA 11, HBD 7, PSA 272.36, QED 0.08
Compound (SMILES): COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(N(CC(C(=O)O)c2ccccc2)C(=O)C(=O)O)cc1)NC(=O)OC(C)(C)C
InChIKey: SANMLOZPJODERW-GEVKEYJPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of T-cell Protein Tyrosine Phosphatase (TCPTP)
Measurement: Ki = 97800 nM (pChEMBL 4.010000228881836)
Descriptors: MW 721.76, ALogP 3.88, HBA 10, HBD 5, PSA 218.1, QED 0.08
Compound (SMILES): CCC(CC(=O)O)N(C(=O)C(=O)O)c1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)cc1
InChIKey: FSLOOOOENSTQRF-YANBTOMASA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of T-cell Protein Tyrosine Phosphatase (TCPTP)
Measurement: Ki = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 673.72, ALogP 3.26, HBA 10, HBD 5, PSA 218.1, QED 0.1
Compound (SMILES): CCN(CC)CCCNc1cc2c(cn1)cc(-c1c(Cl)cccc1Cl)c(=O)n2C
InChIKey: DHTNVMBSGAPRGN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory activity against mouse PDGF beta receptor tyrosine kinase
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 433.38, ALogP 5.05, HBA 5, HBD 1, PSA 50.16, QED 0.51
Compound (SMILES): CN1CCN(CCCCCNc2cc3c(cn2)cc(-c2c(Cl)cccc2Cl)c(=O)n3C)CC1
InChIKey: IARQDYQVYMTLQW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory activity against mouse PDGF beta receptor tyrosine kinase
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 488.46, ALogP 4.74, HBA 6, HBD 1, PSA 53.4, QED 0.46
Compound (SMILES): CN1CCN(CCCCNc2cc3c(cn2)cc(-c2c(Cl)cccc2Cl)c(=O)n3C)CC1
InChIKey: LXTVIIYXNZBKDS-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory activity against mouse PDGF beta receptor tyrosine kinase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 474.44, ALogP 4.35, HBA 6, HBD 1, PSA 53.4, QED 0.52
Compound (SMILES): COc1ccccc1SC1c2cccc(O)c2C(=O)c2c(O)cccc21
InChIKey: KWNUDZJNPZTGRH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Mus musculus
UniProt: P39655
Assay: Tested for inhibition of 12-LO (12-lipoxygenase) as an inhibitor of 12(S)-HETE biosynthesis in mouse epidermal homogenates
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 364.42, ALogP 4.53, HBA 5, HBD 2, PSA 66.76, QED 0.71
Compound (SMILES): O=C1c2c(O)cccc2C(Sc2ccccc2)c2cccc(O)c21
InChIKey: XZHKFWSUJHGOSH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Mus musculus
UniProt: P39655
Assay: Tested for inhibition of 12-LO (12-lipoxygenase) as an inhibitor of 12(S)-HETE biosynthesis in mouse epidermal homogenates
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 334.4, ALogP 4.52, HBA 4, HBD 2, PSA 57.53, QED 0.72
Compound (SMILES): O=C1c2c(O)cccc2C(SCCCS)c2cccc(O)c21
InChIKey: SRPCRKJYQXVFBH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Mus musculus
UniProt: P39655
Assay: Tested for inhibition of 12-LO (12-lipoxygenase) as an inhibitor of 12(S)-HETE biosynthesis in mouse epidermal homogenates
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 332.45, ALogP 3.78, HBA 5, HBD 3, PSA 57.53, QED 0.59
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(N)cc21
InChIKey: DFQSOVLJNOFZAK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory activity against mouse PDGF beta receptor tyrosine kinase
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 320.18, ALogP 3.49, HBA 4, HBD 1, PSA 60.91, QED 0.75
Compound (SMILES): C[C@@]12CCCCS[C@@H](Cc3ccc(O)cc31)C2N
InChIKey: JMUFDGSVPLYBAQ-ZHDDOTHNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for Opioid receptor kappa 1 was determined.
Measurement: Ki = 43.4 nM (pChEMBL 7.360000133514404)
Descriptors: MW 263.41, ALogP 2.82, HBA 3, HBD 2, PSA 46.25, QED 0.76
Compound (SMILES): CC[C@@H]1Cc2ccc(O)cc2C(C)(C)[C@@H]1N
InChIKey: JIWKGVSQHHRNDQ-NOZJJQNGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for Opioid receptor kappa 1 was determined.
Measurement: Ki = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 219.33, ALogP 2.58, HBA 2, HBD 2, PSA 46.25, QED 0.76
Compound (SMILES): CNc1ncc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1
InChIKey: UZGZLCVPKWOCDZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory concentration evaluated against fibroblast growth factor receptor 1.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 335.19, ALogP 3.34, HBA 5, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): CC(C)OC(=O)CN(CCCc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(=N)N)c1.O=C(O)C(F)(F)F
InChIKey: AAVCUUIPTNJFTD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of serine protease thrombin enzyme.
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 508.64, ALogP 3.68, HBA 6, HBD 3, PSA 139.57, QED 0.21
Compound (SMILES): COCCN(CCCc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(=N)N)c1.O=C(O)C(F)(F)F
InChIKey: NLRJGIWWTKSOHU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of serine protease thrombin enzyme.
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 466.61, ALogP 3.37, HBA 5, HBD 3, PSA 122.5, QED 0.3
Compound (SMILES): CN(C)Cc1ccc(CSCCNc2nnccc2[N+](=O)[O-])o1
InChIKey: YSANROTYHBNTDV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine as substrate preincubated for 8 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 337.41, ALogP 2.38, HBA 8, HBD 1, PSA 97.33, QED 0.42
Compound (SMILES): COC(=O)CN(CCCOc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(=N)N)c1.O=C(O)C(F)(F)F
InChIKey: UBDFDWYRZQJHIY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of serine protease thrombin enzyme.
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 496.59, ALogP 2.73, HBA 7, HBD 3, PSA 148.8, QED 0.16
Compound (SMILES): CC(C)OC(=O)CN(CCOc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(=N)N)c1.O=C(O)C(F)(F)F
InChIKey: PUNDDDCGVFHUGY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of serine protease thrombin enzyme.
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 510.62, ALogP 3.12, HBA 7, HBD 3, PSA 148.8, QED 0.2
Compound (SMILES): COc1cccc(SC2c3cccc(O)c3C(=O)c3c(O)cccc32)c1
InChIKey: JPXSVEIHSYRVAU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Mus musculus
UniProt: P39655
Assay: Tested for inhibition of 12-LO (12-lipoxygenase) as an inhibitor of 12(S)-HETE biosynthesis in mouse epidermal homogenates
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 364.42, ALogP 4.53, HBA 5, HBD 2, PSA 66.76, QED 0.71
Compound (SMILES): CN1CCN(CCCOc2ccc(Nc3cc4c(cn3)cc(-c3c(Cl)cccc3Cl)c(=O)n4C)cc2)CC1
InChIKey: PQZDDSNPXGLODE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory activity against mouse PDGF beta receptor tyrosine kinase
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 552.51, ALogP 5.67, HBA 7, HBD 1, PSA 62.63, QED 0.28
Compound (SMILES): O=C(NCCO)C1=CC2(CC1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)c1ccccc1C2
InChIKey: OOKXWTMZQKFFDB-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Evaluated for intracellular calcium mobilization in HEK293 cells transfected to express human vasopressin V1a receptor
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 585.7, ALogP 6.01, HBA 4, HBD 3, PSA 98.74, QED 0.25
Compound (SMILES): O=C1c2c(O)cccc2C(SCC(O)CO)c2cccc(O)c21
InChIKey: OSPVGSCAHAGHKQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Mus musculus
UniProt: P39655
Assay: Tested for inhibition of 12-LO (12-lipoxygenase) as an inhibitor of 12(S)-HETE biosynthesis in mouse epidermal homogenates
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 332.38, ALogP 1.82, HBA 6, HBD 4, PSA 97.99, QED 0.68
Compound (SMILES): CN1CCN(CCOc2ccc(Nc3cc4c(cn3)cc(-c3c(Cl)cccc3Cl)c(=O)n4C)cc2)CC1
InChIKey: OJWPICIEUSPJKT-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory activity against mouse PDGF beta receptor tyrosine kinase
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 538.48, ALogP 5.28, HBA 7, HBD 1, PSA 62.63, QED 0.35
Compound (SMILES): COC1=CC(=O)c2ccccc2C1=O
InChIKey: OBGBGHKYJAOXRR-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of recombinant Cdc25A (unknown origin) using OMFP as substrate measured every 30 sec for 10 mins by fluorometric assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 188.18, ALogP 1.6, HBA 3, HBD 0, PSA 43.37, QED 0.67
Compound (SMILES): Cc1cc(O)c2c(c1)C(=O)C=CC2=O
InChIKey: OZUSCVSONBBWOR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant human Pim1
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 188.18, ALogP 1.64, HBA 3, HBD 1, PSA 54.37, QED 0.67
Compound (SMILES): C=C/C(=C\CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CC[C@@H]1OC1(C)C)CCC=C(C)C
InChIKey: ATMHMBRPCUZUGJ-WKMIMHNDSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Compound was evaluated for the binding affinity against rat liver oxidosqualene cyclase (OSC)
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 438.74, ALogP 9.98, HBA 1, HBD 0, PSA 12.53, QED 0.1
Compound (SMILES): COc1ccccc1N1CCN(Cc2cnc3c4ccccc4nc(O)n23)CC1
InChIKey: DUNKRRVDFBTVDR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Compound is evaluated for binding affinity towards Sigma receptor using [3H]pentazocine in guinea pig brain
Measurement: Ki = 6520 nM (pChEMBL 5.190000057220459)
Descriptors: MW 389.46, ALogP 2.92, HBA 7, HBD 1, PSA 66.13, QED 0.58
Compound (SMILES): Cn1c(C(F)(F)c2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: KIQSTSNVCZPMCH-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of EDTA.
Measurement: Ki = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 536.39, ALogP 1.05, HBA 7, HBD 6, PSA 213.52, QED 0.18
Compound (SMILES): COC(=O)CN(CCc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(=N)N)c1.O=C(O)C(F)(F)F
InChIKey: LURSNJXNUHFZNS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of serine protease thrombin enzyme.
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 466.56, ALogP 2.51, HBA 6, HBD 3, PSA 139.57, QED 0.25
Compound (SMILES): COC(=O)CN(CCOc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(=N)N)c1.O=C(O)C(F)(F)F
InChIKey: TZKFSUVRFHOYSH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of serine protease thrombin enzyme.
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 482.56, ALogP 2.34, HBA 7, HBD 3, PSA 148.8, QED 0.23
Compound (SMILES): CCN(CC)C(=O)c1ccc(Nc2cc3c(cn2)cc(-c2c(Cl)cccc2Cl)c(=O)n3C)cc1
InChIKey: XQYMFZQDLBHUEP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory activity against mouse PDGF beta receptor tyrosine kinase
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 495.41, ALogP 6.13, HBA 5, HBD 1, PSA 67.23, QED 0.35
Compound (SMILES): CC(=O)CN(CCCc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(=N)N)c1.O=C(O)C(F)(F)F
InChIKey: GTMXFBOFEJHYRA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of serine protease thrombin enzyme.
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 464.59, ALogP 3.31, HBA 5, HBD 3, PSA 130.34, QED 0.31
Compound (SMILES): N=C(N)c1cccc(N(CCO)CCCc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1.O=C(O)C(F)(F)F
InChIKey: XPWYMXHMNSJHQV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of serine protease thrombin enzyme.
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 452.58, ALogP 2.72, HBA 5, HBD 4, PSA 133.5, QED 0.28
Compound (SMILES): O=C1c2c(O)cccc2C(SCCCc2ccccc2)c2cccc(O)c21
InChIKey: DGUPEDMUTXBHMO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Mus musculus
UniProt: P39655
Assay: Tested for inhibition of 12-LO (12-lipoxygenase) as an inhibitor of 12(S)-HETE biosynthesis in mouse epidermal homogenates
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.48, ALogP 5.1, HBA 4, HBD 2, PSA 57.53, QED 0.61
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(N4CCOCC4)cc3)cc21
InChIKey: GWHOPAUAFXUMEC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory activity against mouse PDGF beta receptor tyrosine kinase
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 481.38, ALogP 5.49, HBA 6, HBD 1, PSA 59.39, QED 0.42
Compound (SMILES): COc1ccc(CSC2c3cccc(O)c3C(=O)c3c(O)cccc32)cc1
InChIKey: ZJBANYOUDWJPMR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Mus musculus
UniProt: P39655
Assay: Tested for inhibition of 12-LO (12-lipoxygenase) as an inhibitor of 12(S)-HETE biosynthesis in mouse epidermal homogenates
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 378.45, ALogP 4.67, HBA 5, HBD 2, PSA 66.76, QED 0.69
Compound (SMILES): CN1CCN(c2ccc(Nc3cc4c(cn3)cc(-c3c(Cl)cccc3Cl)c(=O)n4C)cc2)CC1
InChIKey: GMKQAXFNIGTRDK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory activity against mouse PDGF beta receptor tyrosine kinase
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 494.43, ALogP 5.4, HBA 6, HBD 1, PSA 53.4, QED 0.41
Compound (SMILES): ONc1ccccc1
InChIKey: CKRZKMFTZCFYGB-UHFFFAOYSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory activity against Human Cytomegalovirus (hCMV) protease
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 109.13, ALogP 1.49, HBA 2, HBD 2, PSA 32.26, QED 0.54
Compound (SMILES): Cn1c(C(F)(F)c2nc3c(F)c(F)cc(F)c3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: GBOHNVFVUQRQNR-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of EDTA.
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 547.33, ALogP 2.37, HBA 6, HBD 5, PSA 170.43, QED 0.13
Compound (SMILES): Cn1c(C(F)c2nc3c(F)cc(F)cc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: SMJTYLAXVKJYOO-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of EDTA.
Measurement: Ki = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 511.35, ALogP 2.15, HBA 6, HBD 5, PSA 170.43, QED 0.24
Compound (SMILES): CS[C@@H]1Cc2ccc(O)cc2C(C)(C)[C@@H]1N
InChIKey: YNJHXPKZSMEYTQ-VXGBXAGGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for Opioid receptor kappa 1 was determined.
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 237.37, ALogP 2.28, HBA 3, HBD 2, PSA 46.25, QED 0.79
Compound (SMILES): N=C(N)c1cccc(N(CCCc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CCOc2ccccc2)c1.O=C(O)C(F)(F)F
InChIKey: OXMPPKODFFESST-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of serine protease thrombin enzyme.
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 528.68, ALogP 4.8, HBA 5, HBD 3, PSA 122.5, QED 0.18
Compound (SMILES): CN(C)Cc1ccc(CSCCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])o1
InChIKey: GWLYGKHENDIOMW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of human butryl cholinesterase.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 380.43, ALogP 3.5, HBA 8, HBD 1, PSA 114.69, QED 0.38
Compound (SMILES): CN(C)Cc1ccc(CSCCNc2cc(F)c([N+](=O)[O-])cc2[N+](=O)[O-])o1
InChIKey: LAFTTYMJFZRMQP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of human butryl cholinesterase.
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 398.42, ALogP 3.64, HBA 8, HBD 1, PSA 114.69, QED 0.37
Compound (SMILES): CN(C)Cc1ccc(CSCCNc2ccc(F)cc2[N+](=O)[O-])o1
InChIKey: NEZXWTGSAGKVIL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of human butryl cholinesterase.
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 353.42, ALogP 3.73, HBA 6, HBD 1, PSA 71.55, QED 0.42
Compound (SMILES): O=C1c2c(O)cccc2C(SCCc2ccccc2)c2cccc(O)c21
InChIKey: NBMAFYDWMWOFFG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Mus musculus
UniProt: P39655
Assay: Tested for inhibition of 12-LO (12-lipoxygenase) as an inhibitor of 12(S)-HETE biosynthesis in mouse epidermal homogenates
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.45, ALogP 4.71, HBA 4, HBD 2, PSA 57.53, QED 0.71
Compound (SMILES): CCN(CC)CCCOc1ccc(Nc2cc3c(cn2)cc(-c2c(Cl)cccc2Cl)c(=O)n3C)cc1
InChIKey: JKSJVFXGQAODGT-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory activity against mouse PDGF beta receptor tyrosine kinase
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 525.48, ALogP 6.76, HBA 6, HBD 1, PSA 59.39, QED 0.23
Compound (SMILES): CC(C)OC(=O)CN(c1cccc(C(=N)N)c1)S(=O)(=O)CCc1ccc(-c2ccccc2S(N)(=O)=O)cc1.O=C(O)C(F)(F)F
InChIKey: LFFQEOBHSHZCPX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of serine protease thrombin enzyme.
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 558.68, ALogP 2.62, HBA 7, HBD 3, PSA 173.71, QED 0.18
Compound (SMILES): COC(=O)CN(c1cccc(C(=N)N)c1)S(=O)(=O)CCc1ccc(-c2ccccc2S(N)(=O)=O)cc1.O=C(O)C(F)(F)F
InChIKey: GQPPGCCFZHDFMA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of serine protease thrombin enzyme.
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 530.63, ALogP 1.84, HBA 7, HBD 3, PSA 173.71, QED 0.2
Compound (SMILES): CC(C)NCC(O)COc1ccc(O)c2ccccc12
InChIKey: CWEPACWBWIOYID-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Compound was evaluated for competitive antagonism of beta-2 adrenergic receptor in rat uterus measured as pA2 (-log KB)
Measurement: Kd = 2.399 nM (pChEMBL 8.619999885559082)
Descriptors: MW 275.35, ALogP 2.28, HBA 4, HBD 3, PSA 61.72, QED 0.76
Compound (SMILES): N=C(N)c1cccc(N(CCCc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(=O)O)c1.O=C(O)C(F)(F)F
InChIKey: GMMXWZMJHUTXBE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of serine protease thrombin enzyme.
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 466.56, ALogP 2.81, HBA 5, HBD 4, PSA 150.57, QED 0.27
Compound (SMILES): CCN(CC)CCCCCNc1cc2c(cn1)cc(-c1c(Cl)cccc1Cl)c(=O)n2C
InChIKey: YRRHAVKHTFWTLV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory activity against mouse PDGF beta receptor tyrosine kinase
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 461.44, ALogP 5.83, HBA 5, HBD 1, PSA 50.16, QED 0.39
Compound (SMILES): N=C(N)c1cccc(NS(=O)(=O)CCc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1.O=C(O)C(F)(F)F
InChIKey: ULNOJPFFNOXFKL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of serine protease thrombin enzyme.
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 458.57, ALogP 2.27, HBA 5, HBD 4, PSA 156.2, QED 0.3
Compound (SMILES): O=C(O)CCSC1c2cccc(O)c2C(=O)c2c(O)cccc21
InChIKey: GUNMEMJYQALAQF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Mus musculus
UniProt: P39655
Assay: Tested for inhibition of 12-LO (12-lipoxygenase) as an inhibitor of 12(S)-HETE biosynthesis in mouse epidermal homogenates
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 330.36, ALogP 2.94, HBA 5, HBD 3, PSA 94.83, QED 0.8
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(C(F)(F)F)cn12
InChIKey: XSYYUVNSBNMFQP-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of Ro 5-4864 from peripheral (renal cell) Benzodiazepine receptor
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 472.34, ALogP 6.52, HBA 3, HBD 0, PSA 37.61, QED 0.39
Compound (SMILES): Cc1ccccc1/C=C1\CCCc2ccccc2C1=O
InChIKey: ACZBCHAUHNAVHQ-GHRIWEEISA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 262.35, ALogP 4.6, HBA 1, HBD 0, PSA 17.07, QED 0.54
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccccc2)nc2c(C)cc(Br)cn12
InChIKey: PJTBKEKZQLJZTM-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of Ro 5-4864 from peripheral (renal cell) Benzodiazepine receptor
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 428.37, ALogP 5.26, HBA 3, HBD 0, PSA 37.61, QED 0.51
Compound (SMILES): COc1ccccc1/C=C/C(=O)c1ccccc1
InChIKey: ZWTRSTWJBWJEFR-VAWYXSNFSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 238.29, ALogP 3.59, HBA 2, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(Br)cc(Br)cn12
InChIKey: MMSZQFBSGQAGMS-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of Ro 5-4864 from peripheral (renal cell) Benzodiazepine receptor
Measurement: IC50 = 55.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 527.69, ALogP 6.37, HBA 3, HBD 0, PSA 37.61, QED 0.36
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(C#N)cc1N
InChIKey: UVWLEPXXYOYDGR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: In vitro binding affinity on cloned Dopamine transporter
Measurement: Ki = 1423 nM (pChEMBL 5.849999904632568)
Descriptors: MW 283.4, ALogP 3.35, HBA 4, HBD 1, PSA 53.05, QED 0.87
Compound (SMILES): C=CCN(C(=O)OCc1ccccc1)C1CCN(CCC(Cn2c(CC)nc3ccccc32)c2ccccc2)CC1
InChIKey: RBVAVRHWTOQOLQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Compound was evaluated for its inhibitory activity against C-C chemokine receptor type 2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 550.75, ALogP 7.06, HBA 5, HBD 0, PSA 50.6, QED 0.18
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\C(=O)Nc3ccc(S(N)(=O)=O)cc31)cn2CCCC(N)=O
InChIKey: YJHSHAAGDWUFBT-NVMNQCDNSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Effect on IgE/Fcepsilon RI triggered rat basophil cell (RBL-2H3) degranulation assessed by measuring the amount of 5-HT release
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.51, ALogP 2.06, HBA 6, HBD 3, PSA 146.51, QED 0.47
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccccc2)nc2ccc([N+](=O)[O-])cn12
InChIKey: FBFAUVIWKUDMAF-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Inhibition of TSPO (unknown origin)
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 380.45, ALogP 4.1, HBA 5, HBD 0, PSA 80.75, QED 0.44
Compound (SMILES): CNC(=O)c1ccc2c(c1)/C(=C/c1cn(C)c3ccc(OC)cc13)C(=O)N2
InChIKey: PFAPJAYUYRSASC-MFOYZWKCSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against human Syk protein tyrosine kinase expressed in yeast Klyveromyces lactis
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 361.4, ALogP 3.04, HBA 4, HBD 2, PSA 72.36, QED 0.7
Compound (SMILES): C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CCC(C)(Cn2cnc3ccccc32)c2ccccc2)CC1
InChIKey: ZEZTUVDVWYRRGY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Compound was evaluated for its inhibitory activity against C-C chemokine receptor type 2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 581.72, ALogP 6.58, HBA 7, HBD 0, PSA 93.74, QED 0.11
Compound (SMILES): C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CCC(Cn2c(CC)nc3ccccc32)c2ccccc2)CC1
InChIKey: GJIXUOZRDMDHKV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Compound was evaluated for its inhibitory activity against C-C chemokine receptor type 2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 595.74, ALogP 6.97, HBA 7, HBD 0, PSA 93.74, QED 0.09
Compound (SMILES): CCN(C(=O)OCc1ccccc1)C1CCN(CCC(C)(CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c2ccccc2)CC1
InChIKey: LUOBBLNPKHVPJK-ZCJFERALSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibitory activity against C-C chemokine receptor type 2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 635.81, ALogP 6.1, HBA 5, HBD 2, PSA 97.98, QED 0.18
Compound (SMILES): C=CCN(C(=O)OCc1ccccc1)C1CCN(CCC(Cn2cnc3ccccc32)c2ccccc2)CC1
InChIKey: LMLXAFRSRSRFFX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Compound was evaluated for its inhibitory activity against C-C chemokine receptor type 2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 522.69, ALogP 6.5, HBA 5, HBD 0, PSA 50.6, QED 0.21
Compound (SMILES): Cn1cc(/C=C2\C(=O)Nc3ccc(S(N)(=O)=O)cc32)c2ccccc21
InChIKey: MLKHXLFEYOOYEY-NVNXTCNLSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of GAL4 fused TrkA (unknown origin) expressed in PC12 cells transfected with pFA2-Elk plasmid and pFR-luciferase plasmid measured for 18 hrs by luciferase reporter gene assay
Measurement: IC50 = 36.73 nM (pChEMBL 7.429999828338623)
Descriptors: MW 353.4, ALogP 2.32, HBA 4, HBD 2, PSA 94.19, QED 0.69
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\C(=O)Nc3ccc(S(N)(=O)=O)cc31)cn2C
InChIKey: GNCKEUJKZQDWAH-APSNUPSMSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of GAL4 fused TrkB (unknown origin) expressed in MG87 cells transfected with pFA2-Elk plasmid and pFR-luciferase plasmid measured for 18 hrs by luciferase reporter gene assay
Measurement: IC50 = 110.95 nM (pChEMBL 6.960000038146973)
Descriptors: MW 383.43, ALogP 2.33, HBA 5, HBD 2, PSA 103.42, QED 0.68
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(C(=O)C3CCCCC3)CC2)c1
InChIKey: ZPXYCOTYQCAIOD-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin
Measurement: Ki = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 575.74, ALogP 3.26, HBA 5, HBD 3, PSA 136.66, QED 0.28
Compound (SMILES): COc1cccc(-c2ccc(C)n2CC[C@@H]2C[C@@H](O)CC(=O)O2)c1
InChIKey: ZUJYBBIDWOTFNW-NVXWUHKLSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by cholesterol synthesis inhibition screen (CSI) in rats
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 329.4, ALogP 2.93, HBA 5, HBD 1, PSA 60.69, QED 0.86
Compound (SMILES): CCCCCC(=O)N1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: CROIYCWSNRBUTI-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 563.72, ALogP 3.26, HBA 5, HBD 3, PSA 136.66, QED 0.19
Compound (SMILES): CCN(C(=O)OCc1ccccc1)C1CCN(CCC(CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c2cccc(Cl)c2)CC1
InChIKey: UYRIKGJBKKNPSC-UEQQQCIWSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibitory activity against C-C chemokine receptor type 2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 656.23, ALogP 6.58, HBA 5, HBD 2, PSA 97.98, QED 0.17
Compound (SMILES): CCN(C(=O)OCc1ccccc1)C1CCN(CCC(CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c2ccccc2)CC1
InChIKey: BQRVLHNYCPOZSY-VWERDZHISA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibitory activity against C-C chemokine receptor type 2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 621.78, ALogP 5.93, HBA 5, HBD 2, PSA 97.98, QED 0.19
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIKey: WDZGGAFMGIOIQS-DHZHZOJOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using benzylamine as substrate
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 253.26, ALogP 3.49, HBA 3, HBD 0, PSA 60.21, QED 0.36
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccccc1
InChIKey: SMFBODMWKWBFOK-MDZDMXLPSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI cells assessed as inhibition of H2O2 production using kynuramine as substrate preincubated for 5 mins followed by substrate addition by Amplex Red reagent based fluorescence analysis
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 253.26, ALogP 3.49, HBA 3, HBD 0, PSA 60.21, QED 0.36
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2CCC(COP(=O)(O)O)COP(=O)(O)O
InChIKey: PNKXGOOONVKRHI-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Inhibitory concentration against P2Y1 receptor in turkey erythrocyte membranes
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 445.69, ALogP 0.75, HBA 9, HBD 5, PSA 189.15, QED 0.25
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccccc2)nc2ccccn12
InChIKey: OQZYUTXRZKYDMY-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of Ro 5-4864 from peripheral (renal cell) Benzodiazepine receptor
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 335.45, ALogP 4.19, HBA 3, HBD 0, PSA 37.61, QED 0.65
Compound (SMILES): COc1ccc2[nH]cc(/C=C3\C(=O)Nc4ccc(S(N)(=O)=O)cc43)c2c1
InChIKey: SDSZFWFNRRXLGU-UUASQNMZSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA (unknown origin)
Measurement: IC50 = 8.49 nM (pChEMBL 8.069999694824219)
Descriptors: MW 369.4, ALogP 2.32, HBA 4, HBD 3, PSA 114.28, QED 0.61
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: MIJYXULNPSFWEK-GTOFXWBISA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06766
Assay: Inhibition of rat DNA polymerase beta in absence of BSA
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 456.71, ALogP 7.23, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(C=O)CC2)c1
InChIKey: CCIUEYWVRCQMRD-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 493.59, ALogP 1.31, HBA 5, HBD 3, PSA 136.66, QED 0.25
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc3ccccc23)CC1
InChIKey: SSYPATBDYOCKHJ-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 543.67, ALogP 1.12, HBA 6, HBD 3, PSA 153.73, QED 0.29
Compound (SMILES): Cc1ccc(C2CCCCC2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: PLAOFIRLJLTRNR-HZPDHXFCSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by cholesterol synthesis inhibition screen (CSI) in rats
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 305.42, ALogP 3.3, HBA 4, HBD 1, PSA 51.46, QED 0.87
Compound (SMILES): Cc1ccc(-c2cccc3ccccc23)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: MVCRJKMSDFMOAD-QZTJIDSGSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by cholesterol synthesis inhibition screen (CSI) in rats
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 349.43, ALogP 4.07, HBA 4, HBD 1, PSA 51.46, QED 0.72
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccccc2)cc1
InChIKey: XUFXKBJMCRJATM-FMIVXFBMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 3780 nM (pChEMBL 5.420000076293945)
Descriptors: MW 238.29, ALogP 3.59, HBA 2, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\C(=O)Nc3ccc(S(=O)(=O)N(C)C)cc31)cn2C
InChIKey: IUYOPWGGWWAKPE-NVMNQCDNSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of GAL4 fused TrkA (unknown origin) expressed in PC12 cells transfected with pFA2-Elk plasmid and pFR-luciferase plasmid measured for 18 hrs by luciferase reporter gene assay
Measurement: IC50 = 46.03 nM (pChEMBL 7.340000152587891)
Descriptors: MW 411.48, ALogP 2.93, HBA 5, HBD 1, PSA 80.64, QED 0.67
Compound (SMILES): C=CCN(C(=O)OCc1ccccc1)C1CCN(CCC(C)(CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c2ccccc2)CC1
InChIKey: YSXFAOWWSOLDFZ-QQKHLPPFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibitory activity against C-C chemokine receptor type 2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 647.82, ALogP 6.27, HBA 5, HBD 2, PSA 97.98, QED 0.13
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(CCO)CC2)c1
InChIKey: SVQXGJDWUSQUPO-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 509.63, ALogP 1.15, HBA 6, HBD 4, PSA 139.82, QED 0.25
Compound (SMILES): Cc1ccc(-c2ccccc2O)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: HRJNORMWLOECJJ-ZIAGYGMSSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by cholesterol synthesis inhibition screen (CSI) in rats
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 315.37, ALogP 2.63, HBA 5, HBD 2, PSA 71.69, QED 0.85
Compound (SMILES): COc1ccccc1-c1ccc(C)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: WQWAGILDBLSBQH-HUUCEWRRSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by cholesterol synthesis inhibition screen (CSI) in rats
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 329.4, ALogP 2.93, HBA 5, HBD 1, PSA 60.69, QED 0.86