lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(=O)Cc4ccccc4)nc3n2)CC1
InChIKey: VVOJUAZROSTQRF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Ability to prevent phosphorylation of isolated mouse PDGF receptor beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 564.52, ALogP 5.23, HBA 7, HBD 2, PSA 86.28, QED 0.27
Compound (SMILES): CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(=O)CC(C)(C)C)nc3n2)CC1
InChIKey: WRGKWGOMGXCNPV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Ability to prevent phosphorylation of isolated mouse PDGF receptor beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 544.53, ALogP 5.42, HBA 7, HBD 2, PSA 86.28, QED 0.37
Compound (SMILES): CC(CCCc1cccnc1)NC(=O)c1ccc2nc3ccc(C(C)C)cc3c(=O)n2c1
InChIKey: DCNXKPFVMNEKDU-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Ability to inhibit platelet activating factor (PAF) binding to platelets by 50% was determined by using [3H]PAF as radioligand
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 428.54, ALogP 4.51, HBA 5, HBD 1, PSA 76.36, QED 0.44
Compound (SMILES): CC(=O)NC(C(=O)N1CCCCC1C)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: KPRCPIQIAXHUQK-UOKOURQSSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: In vitro inhibitory activity of compound against influenza neuraminidase A
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 367.45, ALogP -0.36, HBA 4, HBD 4, PSA 151.11, QED 0.38
Compound (SMILES): O=C(O)CN1C(=O)C(=O)N(Cc2ccccc2)C1=O
InChIKey: HZESXSJIWNIMKF-UHFFFAOYSA-N
Target: Pyruvate carboxylase (SINGLE PROTEIN), Staphylococcus aureus (strain Mu50 / ATCC 700699)
UniProt: A0A0H3JRU9
Assay: Inhibition of Staphylococcus aureus Pyruvate carboxylase using using pyruvate, HCO3-, ATP and NADH as substrate assessed as oxaloacetate formation by measuring NADH oxidation by spectrophotometry based malate dehydrogenase coupled enzyme assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 262.22, ALogP 0.06, HBA 4, HBD 1, PSA 94.99, QED 0.61
Compound (SMILES): O=C(Cn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1)N1CCN(C(=O)c2ccccc2)CC1
InChIKey: CEGFSTUABMIRBD-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against human lipoprotein associated phospholipase A2 (Lp-PLA2)
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 558.64, ALogP 3.04, HBA 8, HBD 0, PSA 101.29, QED 0.24
Compound (SMILES): O=C(O)CN1C(=O)C(=O)N(Cc2cccc([N+](=O)[O-])c2)C1=O
InChIKey: YREIRIKJAMPPHC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51635
Assay: Inhibitory activity against rat kidney aldehyde reductase (ALR)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.22, ALogP -0.03, HBA 6, HBD 1, PSA 138.13, QED 0.35
Compound (SMILES): CCN(CC)CCCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(/N=C(\S)NCCCN3CCOCC3)nc2n1
InChIKey: HDKFOWNECFEDEY-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Ability to prevent phosphorylation of isolated mouse PDGF receptor beta
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 619.67, ALogP 5.76, HBA 8, HBD 3, PSA 90.8, QED 0.09
Compound (SMILES): CC(C)c1ccc2nc3ccc(C(=O)NCCCCCc4cccnc4)cn3c(=O)c2c1
InChIKey: HZJYZCBTYJYBTL-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Ability to inhibit platelet activating factor (PAF) binding to platelets by 50% was determined by using [3H]PAF as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 428.54, ALogP 4.51, HBA 5, HBD 1, PSA 76.36, QED 0.33
Compound (SMILES): COCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)N[C@@H]2CC[C@@H](N3CCC(c4ccccn4)CC3)C2)C(=O)N1
InChIKey: FPRCXYVVQHMAFI-GNMOFYLKSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]HEAT from human Alpha-1A adrenergic receptor stably expressed in CHO cells
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 583.64, ALogP 4.01, HBA 7, HBD 2, PSA 113.1, QED 0.47
Compound (SMILES): COCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)N[C@@H]2CC[C@@H](N3CCC(C#N)(c4ccccc4)CC3)C2)C(=O)N1
InChIKey: UMVYPFAJDLQOIO-MRJKTFCFSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]HEAT from human Alpha-1A adrenergic receptor stably expressed in CHO cells
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 607.66, ALogP 4.29, HBA 7, HBD 2, PSA 124, QED 0.45
Compound (SMILES): CN(CCN1CCC(Cc2c[nH]c3ccc(F)cc23)CC1)S(=O)(=O)c1ccccc1
InChIKey: VWWJOACRVWQPPL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: Tested for its binding affinity against Dopamine receptor D2; showed no appreciable affinity at concentration specified
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 429.56, ALogP 3.88, HBA 3, HBD 1, PSA 56.41, QED 0.62
Compound (SMILES): CCCN(CCC)C(=O)C(NC(C)=O)[C@H]1C[C@](O)(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: JHAPJHXPWDDJPW-LEWIWQHBSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: In vitro inhibitory activity of compound against influenza neuraminidase A
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 385.47, ALogP -0.99, HBA 5, HBD 5, PSA 171.34, QED 0.25
Compound (SMILES): CCCN(CCC)C(=O)C(NC(C)=O)[C@H]1C[C@@](O)(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: JHAPJHXPWDDJPW-XPXMTEPHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: In vitro inhibitory activity of compound against influenza neuraminidase A
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 385.47, ALogP -0.99, HBA 5, HBD 5, PSA 171.34, QED 0.25
Compound (SMILES): O=C(Cn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1)N1CCNCC1
InChIKey: YZFVJPFJSSHBRS-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against human lipoprotein associated phospholipase A2 (Lp-PLA2)
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 454.53, ALogP 1.49, HBA 8, HBD 1, PSA 93.01, QED 0.43
Compound (SMILES): CC(C)C(NC(=O)c1ccc(S(=O)(=O)NC(=O)CSc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1)C(=O)N1[C@@H](C(=O)NC(C(=O)C(F)(F)F)C(C)C)C[C@H]2CCCC[C@H]21
InChIKey: KWSFUWVFJYJIDX-FTHXLPKFSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration against Human Leukocyte Elastase from human sputum
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 881.09, ALogP 6.77, HBA 9, HBD 4, PSA 179.05, QED 0.16
Compound (SMILES): O=C(Cn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: ZYMRLAGFSFBNOS-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against human lipoprotein associated phospholipase A2 (Lp-PLA2)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 565.07, ALogP 4.06, HBA 8, HBD 0, PSA 84.22, QED 0.24
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Cl)cc(Cl)c1O
InChIKey: SJQBHPJLLIJASD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: DRUGMATRIX: Cyclooxygenase COX-1 enzyme inhibition (substrate: Arachidonic acid)
Measurement: IC50 = 666 nM (pChEMBL 6.179999828338623)
Descriptors: MW 351.02, ALogP 5.26, HBA 2, HBD 2, PSA 49.33, QED 0.78
Compound (SMILES): O=C(NCCCCc1cccnc1)c1ccc2nc3ccc(O)cc3c(=O)n2c1
InChIKey: CHNLXTZIULFMKR-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of human platelet thromboxane synthase (TXA2) was determined in human platelets
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 388.43, ALogP 2.7, HBA 6, HBD 2, PSA 96.59, QED 0.39
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N1CCCCC1
InChIKey: OTTOBVPVVCGHMA-DQEYMECFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 469.67, ALogP 4.23, HBA 3, HBD 2, PSA 78.51, QED 0.54
Compound (SMILES): CCCC(=O)Nc1nc2nc(NCCCN3CCN(C)CC3)ncc2cc1-c1c(Cl)cccc1Cl
InChIKey: WBDKIGZDBBNHLW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Ability to prevent phosphorylation of isolated mouse PDGF receptor beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 516.48, ALogP 4.79, HBA 7, HBD 2, PSA 86.28, QED 0.4
Compound (SMILES): N=C(N)NCc1ccc(NC(=O)[C@H](Cc2ccc3ccccc3c2)N=C(NC2CCCCC2)NC2CCCCC2)cc1
InChIKey: VBUIWYPUKKMBDJ-HKBQPEDESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards Tachykinin receptor 1, activity expressed as Kd
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 567.78, ALogP 5.57, HBA 3, HBD 6, PSA 127.42, QED 0.15
Compound (SMILES): N=C(N)NCc1ccc(NC(=O)[C@@H](Cc2ccc3ccccc3c2)N=C(NC2CCCCC2)NC2CCCCC2)cc1
InChIKey: VBUIWYPUKKMBDJ-WJOKGBTCSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards Tachykinin receptor 1, activity expressed as Kd
Measurement: Kd = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 567.78, ALogP 5.57, HBA 3, HBD 6, PSA 127.42, QED 0.15
Compound (SMILES): O=C(Nc1ccc(CO)cc1)[C@H](Cc1ccc2ccccc2c1)N/C(=N/C1CCCCC1)NC1CCCCC1
InChIKey: QYQGUYAVKHBOLR-HKBQPEDESA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity against human IMR 90 fetal lung fibroblast bradykinin receptor B2
Measurement: Ki = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 526.73, ALogP 6.08, HBA 3, HBD 4, PSA 85.75, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N(C)C
InChIKey: WKSVEKKODIKFRU-VXKWHMMOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 429.61, ALogP 3.3, HBA 3, HBD 2, PSA 78.51, QED 0.6
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)O)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: DLNQPUNIZRZGQD-VBIHGRSYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Radioligand displacement assay for the binding of [125I]Glu-Pro-Gln-pTyr-Glu-Glu-Ile-Pro-Ile-Tyr-Leu to SRC SH2 domain
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 1473.54
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC1CCCCC1)C(N)=O
InChIKey: MYZLOAXXVDGNMQ-FKBYEOEOSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Radioligand displacement assay for the binding of [125I]Glu-Pro-Gln-pTyr-Glu-Glu-Ile-Pro-Ile-Tyr-Leu to SRC SH2 domain
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 598.59, ALogP 0.89, HBA 7, HBD 7, PSA 234.45, QED 0.13
Compound (SMILES): CC[C@@]12CCN(CC3CC3)C(C(=O)c3ccc(C(N)=O)cc31)[C@@H]2C
InChIKey: NBEPKKBOGWVFFT-HQWCKNPASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 326.44, ALogP 2.75, HBA 3, HBD 1, PSA 63.4, QED 0.93
Compound (SMILES): Nc1ncc2cc(-c3c(Cl)cccc3Cl)c(N)nc2n1
InChIKey: YBGDFSNTQAQYRD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of the phosphorylation of a random glutamate-tyrosine (4:1) copolymer by isolated Fibroblast growth factor receptor 1.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 306.16, ALogP 3.16, HBA 5, HBD 2, PSA 90.71, QED 0.72
Compound (SMILES): Cc1cccc(C)c1-c1cc2cnc(N)nc2nc1N
InChIKey: LSHICSIXTRDLPS-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Ability to prevent phosphorylation of isolated mouse PDGF receptor beta
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 265.32, ALogP 2.47, HBA 5, HBD 2, PSA 90.71, QED 0.7
Compound (SMILES): CC/N=C(\S)Nc1nc2nc(NCCCN(CC)CC)ncc2cc1-c1c(Cl)cccc1Cl
InChIKey: HFLUEICUUCYLAK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Ability to prevent phosphorylation of isolated mouse PDGF receptor beta
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 506.51, ALogP 5.86, HBA 6, HBD 3, PSA 78.33, QED 0.14
Compound (SMILES): Cc1ccc(F)c(N2CCN(CCN3C(=O)CC4(CCCC4)CC3=O)CC2)c1
InChIKey: DHPRWORIQRWDMF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor through displacement of [3H]prazosin in epididymal rat vas deferens.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 387.5, ALogP 2.97, HBA 4, HBD 0, PSA 43.86, QED 0.75
Compound (SMILES): CC(C)C(O)(c1ccccc1)c1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1
InChIKey: JSKQUCUOZGXSAX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: In vitro inhibitory activity against Phosphodiesterase 4A (PDE4)
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 556.56, ALogP 6.18, HBA 5, HBD 1, PSA 78.52, QED 0.14
Compound (SMILES): CC(O)(c1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1)C1CCCCC1
InChIKey: KPQLRNSMJZAKQB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: In vitro inhibitory activity against Phosphodiesterase 4A (PDE4)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 534.55, ALogP 6.08, HBA 5, HBD 1, PSA 78.52, QED 0.19
Compound (SMILES): O=C(c1ccccc1)c1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1
InChIKey: RBAWYLICYWWBHE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of Phosphodiesterase-4A (PDE4)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 512.46, ALogP 5.52, HBA 5, HBD 0, PSA 75.36, QED 0.12
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CC2CCC1CN2C
InChIKey: KAVKRBZLNSOOJY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Binding affinity towards 5-HT4 receptor in striatum membranes of guinea-pig brain was evaluated
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 323.82, ALogP 2.14, HBA 4, HBD 2, PSA 67.59, QED 0.84
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CC2CCC1N(C)C2
InChIKey: RQOGVFZHGMQLBX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Binding affinity towards 5-hydroxytryptamine 4 receptor in striatum membranes of guinea-pig brain was evaluated
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 323.82, ALogP 2.14, HBA 4, HBD 2, PSA 67.59, QED 0.84
Compound (SMILES): CCCCN(CC)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1
InChIKey: LPNSPIOOVDEVLP-UIOOFZCWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 485.71, ALogP 4.86, HBA 3, HBD 2, PSA 78.51, QED 0.39
Compound (SMILES): COCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)N[C@H]2CC[C@@H](N3CCC(C#N)(c4ccccc4)CC3)C2)C(=O)N1
InChIKey: UMVYPFAJDLQOIO-JWZKTCGFSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]HEAT from human Alpha-1A adrenergic receptor stably expressed in CHO cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 607.66, ALogP 4.29, HBA 7, HBD 2, PSA 124, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3cc(NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OCc4ccccc4)ccc3C[C@H]2C(=O)NO)cc1
InChIKey: FEGDHECAHSRZEF-NSOVKSMOSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 682.75, ALogP 3.28, HBA 10, HBD 4, PSA 189.67, QED 0.13
Compound (SMILES): COCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)N[C@@H]2CC[C@H](N3CCC(c4ccccc4C#N)CC3)C2)C(=O)N1
InChIKey: JWAHBXONODWUEH-AFKLWXAFSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]HEAT from human Alpha-1A adrenergic receptor stably expressed in CHO cells
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 607.66, ALogP 4.49, HBA 7, HBD 2, PSA 124, QED 0.44
Compound (SMILES): COCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)N[C@H]2CC[C@H](N3CCC(c4ccccn4)CC3)C2)C(=O)N1
InChIKey: FPRCXYVVQHMAFI-IZVMNLJQSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]HEAT from human Alpha-1A adrenergic receptor stably expressed in CHO cells
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 583.64, ALogP 4.01, HBA 7, HBD 2, PSA 113.1, QED 0.47
Compound (SMILES): CC(=O)NC(C(=O)N1CCCCC1)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: KXLAIXDCJORWRT-ZFQMDJOTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: In vitro inhibitory activity of compound against influenza neuraminidase A
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 353.42, ALogP -0.74, HBA 4, HBD 4, PSA 151.11, QED 0.38
Compound (SMILES): CC(C)Oc1ccc2nc3ccc(C(=O)NCCCCc4cccnc4)cn3c(=O)c2c1
InChIKey: OCWOTYUFXGGBAW-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of human platelet thromboxane synthase (TXA2) was determined in human platelets
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 430.51, ALogP 3.78, HBA 6, HBD 1, PSA 85.59, QED 0.34
Compound (SMILES): COc1ccc2nc3ccc(C(=O)NCCCCc4cccnc4)cn3c(=O)c2c1
InChIKey: OYMNICOOAXOYPP-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of human platelet thromboxane synthase (TXA2) was determined in human platelets
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 402.45, ALogP 3, HBA 6, HBD 1, PSA 85.59, QED 0.38
Compound (SMILES): CCN(CC)CCCNc1ncc2cc(-c3c(C)cccc3C)c(N)nc2n1
InChIKey: MAHHICHAEAGUTG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Ability to prevent phosphorylation of isolated mouse PDGF receptor beta
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.52, ALogP 4.03, HBA 6, HBD 2, PSA 79.96, QED 0.58
Compound (SMILES): CC/N=C(\N)Nc1nc2nc(NCCCN(CC)CC)ncc2cc1-c1c(Cl)cccc1Cl
InChIKey: WQCJZQKFYNKIOG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Ability to prevent phosphorylation of isolated mouse PDGF receptor beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 489.46, ALogP 4.89, HBA 6, HBD 3, PSA 104.35, QED 0.21
Compound (SMILES): C[Si]1(C)CN(CCN2CCC(Cc3c[nH]c4ccc(F)cc34)CC2)C(=O)c2ccccc21
InChIKey: FLDCEHWXDRNEEH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: Tested for its binding affinity against Dopamine receptor D2; showed no appreciable affinity at concentration specified
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 449.65
Compound (SMILES): CC(CCCN1CCCCC1)Nc1c2ccccc2nc2ccccc12
InChIKey: KRZSXYWPPRFPMB-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity towards alpha2-delta subunit of a voltage gated calcium channel using [3H]gabapentin in human brain membrane (A710 membrane)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.51, ALogP 5.45, HBA 3, HBD 1, PSA 28.16, QED 0.6
Compound (SMILES): COCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)N[C@H]2CC[C@H](N3CCC(c4ccccc4C#N)CC3)C2)C(=O)N1
InChIKey: JWAHBXONODWUEH-BOSRLCDASA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]HEAT from human Alpha-1A adrenergic receptor stably expressed in CHO cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 607.66, ALogP 4.49, HBA 7, HBD 2, PSA 124, QED 0.44
Compound (SMILES): CC1(C)CN(CCN2CCC(Cc3c[nH]c4ccc(F)cc34)CC2)C(=O)c2ccccc21
InChIKey: ICSRAOOGQDHJBO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: Tested for its binding affinity against Dopamine receptor D2; showed no appreciable affinity at concentration specified
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 433.57, ALogP 5, HBA 2, HBD 1, PSA 39.34, QED 0.62
Compound (SMILES): C[Si]1(C)CN(CCN2CCC(Cc3c[nH]c4ccc(F)cc34)CC2)S(=O)(=O)c2ccccc21
InChIKey: BMKAEZCWYDIUCE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: Tested for its binding affinity against Dopamine receptor D2; showed no appreciable affinity at concentration specified
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 485.7
Compound (SMILES): CC(C)C(NC(=O)c1ccc(S(=O)(=O)NC(=O)c2cc(C(C)(C)C)c(OC(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c(C(C)(C)C)c2)cc1)C(=O)N1[C@@H](C(=O)NC(C(=O)C(F)(F)F)C(C)C)C[C@H]2CCCC[C@H]21
InChIKey: FHSPLASTJMBLNI-SYZPWPFVSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration against Human Leukocyte Elastase from human sputum
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 1067.32
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(P(=O)(O)O)cc1)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: SKCNEXNJNGTKIO-PSCZMIBCSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Radioligand displacement assay for the binding of [125I]Glu-Pro-Gln-pTyr-Glu-Glu-Ile-Pro-Ile-Tyr-Leu to SRC SH2 domain
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 787.71, ALogP -1.8, HBA 10, HBD 11, PSA 352.23, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)O)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: FOSUHZNVGWOSJD-VBIHGRSYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Radioligand displacement assay for the binding of [125I]Glu-Pro-Gln-pTyr-Glu-Glu-Ile-Pro-Ile-Tyr-Leu to SRC SH2 domain
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 1507.54
Compound (SMILES): CC(C)(O)c1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1
InChIKey: OUUNDJJSMFCHDR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: In vitro inhibitory activity was determined against human Phosphodiesterase 4 isoform using a construct representing the common region of spliced variants expressed as a GST-fusion protein in Sf 9 cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 466.43, ALogP 4.52, HBA 5, HBD 1, PSA 78.52, QED 0.29
Compound (SMILES): CC(C)C(NC(=O)c1ccc(S(=O)(=O)NC(=O)/C=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1)C(=O)N1[C@@H](C(=O)NC(C(=O)C(F)(F)F)C(C)C)C[C@H]2CCCC[C@H]21
InChIKey: NLSJMSHPQIXQDG-LBWOIFQVSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration against Human Leukocyte Elastase from human sputum
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 861.04, ALogP 6.69, HBA 8, HBD 4, PSA 179.05, QED 0.17
Compound (SMILES): CC(C)C(NC(=O)[C@@H]1CC2CCCCC2N1C(=O)[C@@H](CCCCNC(=O)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)NC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1)C(=O)C(F)(F)F
InChIKey: XKVLTNNUJWFLCA-CXDTVEGQSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration against Human Leukocyte Elastase from human sputum
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 1016.62
Compound (SMILES): CC(C)C(NC(=O)c1ccc(S(=O)(=O)NC(=O)c2ccc(Cl)c(S(=O)(=O)NC(=O)Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2)cc1)C(=O)N1[C@@H](C(=O)NC(C(=O)C(F)(F)F)C(C)C)C[C@H]2CCCC[C@H]21
InChIKey: AAKAOLFCSQWIHU-DFOCDFOHSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration against Human Leukocyte Elastase from human sputum
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 1066.66
Compound (SMILES): CC(C)C(NC(=O)c1ccc(S(=O)(=O)NC(=O)c2ccc(Cl)c(S(=O)(=O)NC(=O)CSc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2)cc1)C(=O)N1[C@@H](C(=O)NC(C(=O)C(F)(F)F)C(C)C)C[C@H]2CCCC[C@H]21
InChIKey: SQEKFRREQBQUKS-VGSVOMNFSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration against Human Leukocyte Elastase from human sputum
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 1098.73
Compound (SMILES): O=C1N(CCN2CCC(Cc3c[nH]c4ccc(F)cc34)CC2)c2ccccc2C12CC2
InChIKey: ZLKQAALBMPFYRJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: Tested for its binding affinity against Dopamine receptor D2; showed no appreciable affinity at concentration specified
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 417.53, ALogP 4.64, HBA 2, HBD 1, PSA 39.34, QED 0.66
Compound (SMILES): Nc1ccc2c(c1)CN(S(=O)(=O)c1ccc(-c3ccc(F)cc3)cc1)[C@@H](C(=O)NO)C2
InChIKey: BYJSIHNQXBCYBX-OAQYLSRUSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 441.48, ALogP 2.7, HBA 5, HBD 3, PSA 112.73, QED 0.33
Compound (SMILES): O=C(O)C(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2nc3ccccc3o2)cc1
InChIKey: CLKXWRSURRSEKP-HXUWFJFHSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 462.48, ALogP 3.26, HBA 6, HBD 1, PSA 117.78, QED 0.45
Compound (SMILES): O=C(O)C(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: JNBNCWQZPZWAOV-NRFANRHFSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 439.46, ALogP 3.26, HBA 4, HBD 1, PSA 91.75, QED 0.62
Compound (SMILES): CCN(CC)C(=O)C(NC(C)=O)[C@H]1C[C@@](O)(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: SLTJBSDIFKVLCP-CPXVWFRBSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: In vitro inhibitory activity of compound against influenza neuraminidase A
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 357.41, ALogP -1.77, HBA 5, HBD 5, PSA 171.34, QED 0.26
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cccc(Cl)c1
InChIKey: XLOOWDYSOUYPIQ-DQEYMECFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 506.13, ALogP 5.13, HBA 3, HBD 2, PSA 78.51, QED 0.39
Compound (SMILES): CCN(CC)C(=O)C(NC(C)=O)[C@H]1C[C@@H](C(=O)O)C[C@@H]1N=C(N)N
InChIKey: DIDDIVYLQNFPKN-FEZOTEKNSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: In vitro inhibitory activity of compound against influenza neuraminidase A
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 341.41, ALogP -0.89, HBA 4, HBD 4, PSA 151.11, QED 0.35
Compound (SMILES): CC(=O)NC(C(=O)O)[C@@H]1CCC(=C2SCCCS2)C1
InChIKey: HKWKGXXRAPZOMQ-BFHBGLAWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: In vitro inhibitory activity of compound against influenza neuraminidase A
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 301.43, ALogP 2.46, HBA 4, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): O=C(Cn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1)N1CCN(c2ccccc2Cl)CC1
InChIKey: FOWCPZLLYTVUII-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against human lipoprotein associated phospholipase A2 (Lp-PLA2)
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 565.07, ALogP 4.06, HBA 8, HBD 0, PSA 84.22, QED 0.24
Compound (SMILES): O=CNc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: OWJSYUVLLIVNEM-MBPVOVBZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity was determined towards opioid receptor mu1 using [3H]DAMGO as radioligand
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 368.43, ALogP 1.39, HBA 5, HBD 2, PSA 78.87, QED 0.79
Compound (SMILES): COC[C@@H](NC(C)=O)C(=O)NCc1ccccc1
InChIKey: VPPJLAIAVCUEMN-GFCCVEGCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by stopped flow CO2 hydrase assay
Measurement: Ki = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 250.3, ALogP 0.45, HBA 3, HBD 2, PSA 67.43, QED 0.77
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2cc(C(F)(F)F)ccc2F)CC1
InChIKey: XKCZYCVTPRLLOI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor through displacement of [3H]prazosin in epididymal rat vas deferens.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 441.47, ALogP 3.68, HBA 4, HBD 0, PSA 43.86, QED 0.53
Compound (SMILES): Cc1ccc(C)c(N2CCN(CCN3C(=O)CC4(CCCC4)CC3=O)CC2)c1
InChIKey: JBWGJAYPUVCZHV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic alpha1A receptor (unknown origin)
Measurement: Ki = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 383.54, ALogP 3.13, HBA 4, HBD 0, PSA 43.86, QED 0.75
Compound (SMILES): CC(CCCN1CCCC1)Nc1c2ccccc2nc2ccccc12
InChIKey: ADZYAMKAMJQCOA-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity towards alpha2-delta subunit of a voltage gated calcium channel using [3H]gabapentin in human brain membrane (A710 membrane)
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 333.48, ALogP 5.06, HBA 3, HBD 1, PSA 28.16, QED 0.64
Compound (SMILES): CC(CCCN(C(C)C)C(C)C)Nc1c2ccccc2nc2ccccc12
InChIKey: KUOMZDQBXHUPGW-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity towards alpha2-delta subunit of a voltage gated calcium channel using [3H]gabapentin in human brain membrane (A710 membrane)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.55, ALogP 6.09, HBA 3, HBD 1, PSA 28.16, QED 0.49
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2cc(I)ccc2Cl)CC1
InChIKey: BVYRODJRYHZDHU-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor through displacement of [3H]prazosin in epididymal rat vas deferens.
Measurement: Ki = 479.5 nM (pChEMBL 6.320000171661377)
Descriptors: MW 515.82, ALogP 3.78, HBA 4, HBD 0, PSA 43.86, QED 0.45
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2cc(F)ccc2Cl)CC1
InChIKey: BQIVUTQNTYCGLI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic alpha1A receptor (unknown origin)
Measurement: Ki = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 407.92, ALogP 3.31, HBA 4, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): N#Cc1ccc(Cl)cc1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1
InChIKey: GUJILKGAXBCELS-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic alpha1A receptor (unknown origin)
Measurement: Ki = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 414.94, ALogP 3.04, HBA 5, HBD 0, PSA 67.65, QED 0.71
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2cc(C(F)(F)F)ccc2Cl)CC1
InChIKey: HCBPQZXZGZQZNT-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity constant against alpha-1B adrenergic receptor of guinea pig spleen
Measurement: Ki = 790.88 nM (pChEMBL 6.099999904632568)
Descriptors: MW 457.92, ALogP 4.19, HBA 4, HBD 0, PSA 43.86, QED 0.64
Compound (SMILES): O=S(=O)(NCCN1CCC(Cc2c[nH]c3ccc(F)cc23)CC1)c1ccccc1
InChIKey: YEGWUPOWDGANIN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: Tested for its binding affinity against Dopamine receptor D2; showed no appreciable affinity at concentration specified
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 415.53, ALogP 3.54, HBA 3, HBD 2, PSA 65.2, QED 0.62
Compound (SMILES): CCN(CC)CCCC(Nc1c2ccccc2nc2ccccc12)C1CC1
InChIKey: OCMHNIZGOXAYRL-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity towards alpha2-delta subunit of a voltage gated calcium channel using [3H]gabapentin in human brain membrane (A710 membrane)
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 361.53, ALogP 5.7, HBA 3, HBD 1, PSA 28.16, QED 0.5
Compound (SMILES): Nc1ccc2c(c1)C[C@H](C(=O)C(=O)O)N(S(=O)(=O)c1ccc(-c3ccc(F)cc3)cc1)C2
InChIKey: CSLRMNGVKPXZNV-OAQYLSRUSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 454.48, ALogP 2.84, HBA 5, HBD 2, PSA 117.77, QED 0.45
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccc(F)cc1
InChIKey: KGZQTRVMNLJDEO-DQEYMECFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 489.68, ALogP 4.61, HBA 3, HBD 2, PSA 78.51, QED 0.42
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(F)cc(F)c1
InChIKey: ZAFUZFWJZFIGFF-OALUTQOASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production; Inactive
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 469.53, ALogP 2.26, HBA 4, HBD 3, PSA 115.81, QED 0.41
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc2c(c1)CN(S(=O)(=O)c1ccc(-c3ccc(F)cc3)cc1)[C@@H](C(=O)NO)C2
InChIKey: IGRVUOPMHNISAV-XMMPIXPASA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 541.6, ALogP 4.46, HBA 6, HBD 3, PSA 125.04, QED 0.32
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@](C)(O)c1ccccc1
InChIKey: ZDSFKPGRKCLPQI-IALVYGIMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 501.71, ALogP 4.14, HBA 4, HBD 3, PSA 98.74, QED 0.38
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC1CCCCC1)C(N)=O
InChIKey: LVVKADMQGHJKID-FKBYEOEOSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Radioligand displacement assay for the binding of [125I]Glu-Pro-Gln-pTyr-Glu-Glu-Ile-Pro-Ile-Tyr-Leu to SRC SH2 domain
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 632.6, ALogP 1.64, HBA 6, HBD 7, PSA 225.22, QED 0.13
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@](C)(OC)c1ccccc1
InChIKey: QXVZZAYKOVFWPX-JCGRVDTESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 515.74, ALogP 4.79, HBA 4, HBD 2, PSA 87.74, QED 0.37
Compound (SMILES): CC[C@@]12CCN(CC3CC3)C(C(=O)c3ccc(NC=O)cc31)[C@@H]2C
InChIKey: OIISUVOSYUTARN-BXBUHSQYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity was determined towards opioid receptor mu1 using [3H]DAMGO as radioligand
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 326.44, ALogP 3.22, HBA 3, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc2c(c1)C[C@H](C(=O)C(=O)O)N(S(=O)(=O)c1ccc(-c3ccc(F)cc3)cc1)C2
InChIKey: LERSXUYNVGTZOT-XMMPIXPASA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 554.6, ALogP 4.61, HBA 6, HBD 2, PSA 130.08, QED 0.43
Compound (SMILES): C[C@H]1C2Cc3ccc(NC(=O)c4ccccc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: VTQNVBWUUURPPT-DQNHKJGCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity was determined towards opioid receptor mu1 using [3H]DAMGO as radioligand
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 374.53, ALogP 4.87, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): C[C@H]1C2Cc3ccc(N(C)C=O)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: ZGFSHBJYIASPNJ-JUJMCKSGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity was determined towards opioid receptor mu1 using [3H]DAMGO as radioligand
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 312.46, ALogP 3.21, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](OC)c1ccccc1
InChIKey: SYQQAGBIFCBQIX-KKUQBAQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 501.71, ALogP 4.62, HBA 4, HBD 2, PSA 87.74, QED 0.39
Compound (SMILES): Cc1ccc(Cl)c(N2CCN(CCN3C(=O)CC4(CCCC4)CC3=O)CC2)c1
InChIKey: MIFOAIQVLLADSX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic alpha1A receptor (unknown origin)
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 403.95, ALogP 3.48, HBA 4, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): CC(C)NCCCC(C)Nc1c2ccccc2nc2ccccc12
InChIKey: MZOLNSCLJIQFDV-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity towards alpha2-delta subunit of a voltage gated calcium channel using [3H]gabapentin in human brain membrane (A710 membrane)
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 321.47, ALogP 4.97, HBA 3, HBD 2, PSA 36.95, QED 0.48
Compound (SMILES): CCN(CC)CCCC(Nc1c2ccccc2nc2ccccc12)c1ccccc1
InChIKey: OHJODHGTICQJCF-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity towards alpha2-delta subunit of a voltage gated calcium channel using [3H]gabapentin in human brain membrane (A710 membrane)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 397.57, ALogP 6.66, HBA 3, HBD 1, PSA 28.16, QED 0.32
Compound (SMILES): CC[C@H](NC(=O)[C@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NC(C)=O)C(=O)N(C)CCCC1CCCCC1
InChIKey: QPFJPSMUHTYLAF-GOTSBHOMSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Radioligand displacement assay for the binding of [125I]Glu-Pro-Gln-pTyr-Glu-Glu-Ile-Pro-Ile-Tyr-Leu to SRC SH2 domain
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 559.59, ALogP 3.67, HBA 4, HBD 4, PSA 136.04, QED 0.27
Compound (SMILES): CC[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)C(=O)N(C)CCCC1CCCCC1
InChIKey: MJXIDCYMAKGNKJ-GOTSBHOMSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Radioligand displacement assay for the binding of [125I]Glu-Pro-Gln-pTyr-Glu-Glu-Ile-Pro-Ile-Tyr-Leu to SRC SH2 domain
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 525.58, ALogP 2.92, HBA 5, HBD 4, PSA 145.27, QED 0.29
Compound (SMILES): C[C@H]1C2Cc3ccc(NC=O)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: GRERSJXDCJKLDU-IMWIMMFESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity was determined towards opioid receptor mu1 using [3H]DAMGO as radioligand
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 298.43, ALogP 3.19, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2cc(Br)ccc2Br)CC1
InChIKey: MQBZNVUMTSNRTI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor through displacement of [3H]prazosin in epididymal rat vas deferens.
Measurement: Ki = 114.06 nM (pChEMBL 6.940000057220459)
Descriptors: MW 513.27, ALogP 4.04, HBA 4, HBD 0, PSA 43.86, QED 0.57
Compound (SMILES): c1ccc(Cn2c(N3CCNCC3)nc3ccccc32)cc1
InChIKey: PWWDCRQZITYKDV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Binding affinity towards 5-hydroxytryptamine 4 receptor in striatum membranes of guinea-pig brain was evaluated
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 292.39, ALogP 2.49, HBA 4, HBD 1, PSA 33.09, QED 0.8
Compound (SMILES): NC(=O)c1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: QAICPHMNUHNDMC-WUHBCXKYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards Opioid receptor mu 1 of guinea pig brain membranes using radioligand 0.25 nM [3H]DAMGO
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 368.43, ALogP 0.92, HBA 5, HBD 2, PSA 92.86, QED 0.83
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3cc(NC(=O)CCC(=O)[O-])ccc3C[C@@H]2C(=O)NO)cc1.[Na+]
InChIKey: CWDNVRNHSFACNA-GMUIIQOCSA-M
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 477.5, ALogP 1.12, HBA 7, HBD 4, PSA 162.34, QED 0.32
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CC(C)(C(=O)NS(=O)(=O)c1ccc(C(=O)NC(C(=O)N3C4CCC(CC4)[C@@H]3C(=O)NC(C(=O)C(F)(F)F)C(C)C)C(C)C)cc1)CO2
InChIKey: DCOGSJWSQGUXPZ-NWSQPUAGSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration against Human Leukocyte Elastase from human sputum
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 820.93, ALogP 4.56, HBA 9, HBD 4, PSA 188.28, QED 0.25
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: KTUFNOKKBVMGRW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of v-Abl tyrosine kinase.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 493.62, ALogP 4.59, HBA 7, HBD 2, PSA 86.28, QED 0.39
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1c[nH]c3ccccc13)C2
InChIKey: ZNRGQMMCGHDTEI-ITGUQSILSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 284.36, ALogP 2.95, HBA 3, HBD 1, PSA 45.33, QED 0.86
Compound (SMILES): Nc1nc2c(s1)CC(N1CCN(c3ccccn3)CC1)CC2
InChIKey: FPNSOJRXMGJRFL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity of the Compound for Dopamine receptor D2 in rat striatal membrane was determined in vitro using Dopamine Antagonist [3H]spiperone as ligand; Value ranges from (124-550)
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 315.45, ALogP 1.8, HBA 6, HBD 1, PSA 58.28, QED 0.92
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@](C)(OC)c1ccccc1
InChIKey: QXVZZAYKOVFWPX-BRWNIOCJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 515.74, ALogP 4.79, HBA 4, HBD 2, PSA 87.74, QED 0.37
Compound (SMILES): Nc1nc2c(s1)C[C@@H](N1CCN(c3ccccn3)CC1)CC2
InChIKey: FPNSOJRXMGJRFL-LBPRGKRZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity of the Compound for Dopamine receptor D2 in rat striatal membrane was determined in vitro using Dopamine Antagonist [3H]spiperone as ligand; Value ranges from (580-1050)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 315.45, ALogP 1.8, HBA 6, HBD 1, PSA 58.28, QED 0.92
Compound (SMILES): O=C(O)C(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(Br)cc1
InChIKey: NYWZLYBVEDVMSN-OAHLLOKOSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 424.27, ALogP 2.22, HBA 4, HBD 1, PSA 91.75, QED 0.76
Compound (SMILES): O=C1CC2(CCCC2)CCN1CCN1CCN(c2cc(Cl)ccc2Cl)CC1
InChIKey: RBBPCEWGOONAPO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic alpha1A receptor (unknown origin)
Measurement: Ki = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 410.39, ALogP 4.3, HBA 3, HBD 0, PSA 26.79, QED 0.74
Compound (SMILES): O=C(O)C(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: DTFUJQWTCDBNIX-OAQYLSRUSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 489.47, ALogP 4.14, HBA 4, HBD 1, PSA 91.75, QED 0.54