lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCC/N=C(\N)Cc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: CZMGVJNMEAHBDS-MYHPFTMJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Ability to displace [3H]DAMGO from human recombinant Opioid receptor mu 1 in CHO cells
Measurement: Ki = 56.62 nM (pChEMBL 7.25)
Descriptors: MW 568.76, ALogP 5.44, HBA 5, HBD 4, PSA 107.1, QED 0.15
Compound (SMILES): CCCCC/N=C(\N)Cc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: UXSKTIAVCBRHBH-NHTBSUTASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Ability to displace [3H]DAMGO from human recombinant Opioid receptor mu 1 in CHO cells
Measurement: Ki = 25.29 nM (pChEMBL 7.599999904632568)
Descriptors: MW 540.71, ALogP 4.66, HBA 5, HBD 4, PSA 107.1, QED 0.19
Compound (SMILES): COc1cc(C2=CCNCC2)ccc1O
InChIKey: WWAKCFYJVOQDNY-UHFFFAOYSA-N
Target: Dihydropteridine reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P09417
Assay: Inhibitory activity against human liver Dihydrodipicolinate reductase (DHPR)
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 205.26, ALogP 1.78, HBA 3, HBD 2, PSA 41.49, QED 0.77
Compound (SMILES): Cc1noc(C2CNCC[C@@H]2c2ccc(Cl)cc2)n1
InChIKey: MHDRABCQAWNSIK-PZORYLMUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: 373 Ability to inhibit high affinity uptake of [3H]DA using rat nerve endings obtained from brain regions enriched in dopamine transporter
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 277.76, ALogP 2.89, HBA 4, HBD 1, PSA 50.95, QED 0.92
Compound (SMILES): Cc1noc(C2CN(C)CC[C@@H]2c2ccc(Cl)cc2)n1
InChIKey: PJRWRMQSTJEZGT-KWCCSABGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity uptake of [3H]-DA by dopamine transporter in nerve endings obtained from rat brain.
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 291.78, ALogP 3.23, HBA 4, HBD 0, PSA 42.16, QED 0.85
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1ccccc1N
InChIKey: XQEMTCXFWJTEJP-KYJUHHDHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells transiently transfected with the hNK-1R
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 549.68, ALogP 4.8, HBA 4, HBD 3, PSA 107.77, QED 0.27
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: DVFKYWHYHAXGFK-KYJUHHDHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells transiently transfected with the hNK-1R
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 579.66, ALogP 5.13, HBA 5, HBD 2, PSA 124.89, QED 0.21
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccc(C)cc3C)CC2)cc1N1CCN(C)CC1.O=C(O)/C=C/C(=O)O
InChIKey: DHDKBEUMKYAQFE-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Affinity for 5-hydroxytryptamine 1A receptor subtype
Measurement: Ki = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 437.59, ALogP 3.42, HBA 5, HBD 1, PSA 51.29, QED 0.79
Compound (SMILES): CCCC(=O)NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: RSKTZPYYFJYNFU-DOSVXBPLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Ability to displace [3H]DAMGO from human recombinant Opioid receptor mu 1 in CHO cells
Measurement: Ki = 30.97 nM (pChEMBL 7.510000228881836)
Descriptors: MW 527.67, ALogP 4.03, HBA 5, HBD 4, PSA 97.82, QED 0.37
Compound (SMILES): CCCC(=N)NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: UMPFOWXMGXYTIF-DOSVXBPLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Ability to displace [3H]DAMGO from human recombinant Opioid receptor mu 1 in CHO cells
Measurement: Ki = 40.79 nM (pChEMBL 7.389999866485596)
Descriptors: MW 526.68, ALogP 4.48, HBA 5, HBD 5, PSA 104.6, QED 0.23
Compound (SMILES): CC(C)CC(=N)NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: LXBNXXBURIRXNG-NHTBSUTASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Ability to displace [3H]DAMGO from human recombinant Opioid receptor mu 1 in CHO cells
Measurement: Ki = 47.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 540.71, ALogP 4.73, HBA 5, HBD 5, PSA 104.6, QED 0.22
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: INUXJSZISOXQKE-PPECMJTJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Ability to displace [3H]DAMGO from human recombinant Opioid receptor mu 1 in CHO cells
Measurement: Ki = 23.53 nM (pChEMBL 7.630000114440918)
Descriptors: MW 561.68, ALogP 4.55, HBA 5, HBD 4, PSA 97.82, QED 0.28
Compound (SMILES): CN(C)C(=O)c1ccccc1NC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N(C)Cc1ccccc1
InChIKey: DSNJUUKGQCMCOQ-ACHIHNKUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells transiently transfected with the hNK-1R
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 605.74, ALogP 4.92, HBA 4, HBD 2, PSA 102.06, QED 0.28
Compound (SMILES): CNC(=O)c1ccccc1NC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N(C)Cc1ccccc1
InChIKey: HOFQNBZCEZYVOE-CONSDPRKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells transiently transfected with the hNK-1R
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 591.71, ALogP 4.58, HBA 4, HBD 3, PSA 110.85, QED 0.26
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1cccc(C(N)=O)c1
InChIKey: LAHQYYRYGAYWRW-KYJUHHDHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells transiently transfected with the hNK-1R
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 577.69, ALogP 4.32, HBA 4, HBD 3, PSA 124.84, QED 0.27
Compound (SMILES): Cc1ccc(C(=O)CSc2nc(O)c(C(C)C)c(Cc3cccc4ccccc34)n2)c(C)c1
InChIKey: XZWAFKYGFDWKDP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to protect the cell against HIV-1 strain IIIB viral cytopathogenicity by 50% in MT-4 cells
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 456.61, ALogP 6.64, HBA 5, HBD 1, PSA 63.08, QED 0.19
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](CSc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: GHONSWTUVKSWOK-FKHUNUEOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 576.76, ALogP 5.06, HBA 6, HBD 4, PSA 107.89, QED 0.24
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccncc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: ZTPYYSCZRHAURY-ZHIRGERTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 545.68, ALogP 3.9, HBA 6, HBD 4, PSA 120.78, QED 0.31
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](CC(=O)c1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: WVCBNOUPUUZSIJ-GQQNVAGYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease
Measurement: IC50 = 5.42 nM (pChEMBL 8.270000457763672)
Descriptors: MW 572.7, ALogP 4.54, HBA 6, HBD 4, PSA 124.96, QED 0.25
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@]1(Cc2ccccc2)CCCN([C@H]2c3ccccc3C[C@H]2O)C1=O
InChIKey: JCBSYLDJTOWQCS-USKLVRHQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease was determined in vitro
Measurement: IC50 = 1269.11 nM (pChEMBL 5.900000095367432)
Descriptors: MW 584.76, ALogP 5.38, HBA 5, HBD 3, PSA 99.1, QED 0.31
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)/C=C(/Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: ZUUUDGWTNPADLJ-HZEYIQKJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease was determined in vitro
Measurement: IC50 = 1.288 nM (pChEMBL 8.890000343322754)
Descriptors: MW 542.68, ALogP 4.43, HBA 5, HBD 4, PSA 107.89, QED 0.3
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: ZAAHWJMMDZYDIP-HRLYYARCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease was determined in vitro
Measurement: IC50 = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 575.79, ALogP 4.17, HBA 5, HBD 4, PSA 101.9, QED 0.36
Compound (SMILES): C/C=C1\C[C@@]23Cc4c([nH]c5ccccc45)[C@@H]1[C@@]21CCN(C)C3Cc2ccc(OC)c(O)c21
InChIKey: LCAPOJSUBMKLGT-XCXOOCPHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for human Opioid receptor delta 1 transfected into chinese hamster ovary cells by displacing [3H]CI-DPDPE radioligand
Measurement: Ki = 82.5 nM (pChEMBL 7.079999923706055)
Descriptors: MW 426.56, ALogP 5.06, HBA 3, HBD 2, PSA 48.49, QED 0.54
Compound (SMILES): Cc1cncc(-c2nc(C(F)(F)F)cn2-c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: NSRMOHFGSWCCFK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human Prostaglandin G/H synthase 2
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 382.37, ALogP 2.91, HBA 5, HBD 1, PSA 90.87, QED 0.75
Compound (SMILES): Cc1ncccc1-c1nc(C(F)(F)F)cn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: JPWKLILKLRXARO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human Prostaglandin G/H synthase 2
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 382.37, ALogP 2.91, HBA 5, HBD 1, PSA 90.87, QED 0.75
Compound (SMILES): CCOc1ccccc1N1CCN(Cc2nc3c(C(=O)NC4CN5CCC4CC5)cccc3[nH]2)CC1
InChIKey: LOHJOUOXKPJULH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat cerebral cortex membranes
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 488.64, ALogP 3.11, HBA 6, HBD 2, PSA 76.73, QED 0.53
Compound (SMILES): COC(=O)c1ccc2oc(C(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)Oc3ccccc3)C(C)C)C(C)C)nc2c1
InChIKey: XINGHNVHERQRII-HVCNVCAESA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity for human leukocyte elastase
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 592.65, ALogP 3.74, HBA 9, HBD 2, PSA 157.14, QED 0.26
Compound (SMILES): CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)O)c1)c1ccc2c(c1)OCO2
InChIKey: QTDGEAONROPECV-YTCPBCGMSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of binding to Phe36Val (F36V) mutant of FK506 binding protein 12
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 647.72, ALogP 5.69, HBA 9, HBD 1, PSA 130.06, QED 0.22
Compound (SMILES): CCSCC[C@@H](N)[C@H](O)C(=O)Nc1ccc(NC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: LHZSYOAHKZZQNZ-XQXXAQTASA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: In vitro inhibition of human recombinant Methionine aminopeptidase 2.
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 503.62, ALogP 3.13, HBA 8, HBD 4, PSA 132.14, QED 0.24
Compound (SMILES): O=C(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc2c1Cc1ccccc1-2
InChIKey: CVHDGXBLAOQADH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at dopamine receptor D3
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 480.44, ALogP 5.51, HBA 3, HBD 1, PSA 35.58, QED 0.37
Compound (SMILES): CN(O)C(=O)NCCSc1nc2cc(Cl)ccc2s1
InChIKey: RGVKCIJTRDLGRT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of ionophore stimulated LTB4 release from human peripheral blood leukocytes.
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 317.82, ALogP 3.07, HBA 5, HBD 2, PSA 65.46, QED 0.39
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)O)c1
InChIKey: CKUAMXWZIHXZJC-LOSJGSFVSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of binding to Phe36Val (F36V) mutant of FK506 binding protein 12
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 583.68, ALogP 4.77, HBA 8, HBD 1, PSA 128.67, QED 0.25
Compound (SMILES): CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2OC(C(=O)C(=O)N3CCCCC3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@H]2OC
InChIKey: YVVOJQCGUZIGOR-CIVRJCCISA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of binding to Phe36Val (F36V) mutant of FK506 binding protein 12
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 776.02, ALogP 5.15, HBA 11, HBD 2, PSA 158.13, QED 0.21
Compound (SMILES): CC(O)[C@H](NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)CCCN=C(N)N)C(=O)N[C@@H](C)c1ccccc1
InChIKey: QPVJNHIUHXGDQT-OPMPHALZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Concentration required to inhibit Human alpha-thrombin was determined
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 541.61, ALogP 0.42, HBA 7, HBD 6, PSA 215.07, QED 0.06
Compound (SMILES): CC(O)[C@H](NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)CCCN=C(N)N)C(=O)N[C@@H](C)Cc1ccccc1
InChIKey: SOSFYKAWHPHUEP-POYWMZSBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Concentration required to inhibit Human alpha-thrombin was determined
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 555.64, ALogP 0.29, HBA 7, HBD 6, PSA 215.07, QED 0.06
Compound (SMILES): CCCc1cc(C2=NC(C(=O)NO)CO2)ccc1OC
InChIKey: UXMZOIGLOZBKNV-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of UDP-3-O-[R-3-hydroxymyristoyl]-GlcNAc deacetylase using direct deacetylase assay (DEACET) in Escherichia coli strain JB 1104
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 278.31, ALogP 1.3, HBA 5, HBD 2, PSA 80.15, QED 0.63
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2cncc(Br)c2)cc1
InChIKey: OSTZIZHOZQIQLN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human Prostaglandin G/H synthase 2
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 446.25, ALogP 4.12, HBA 5, HBD 0, PSA 64.85, QED 0.61
Compound (SMILES): COc1ccccc1N1CCN(Cc2nc3c(C(=O)NC4CN5CCC4CC5)cccc3[nH]2)CC1
InChIKey: GYNQDPKLUSCYBD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat cerebral cortex membranes
Measurement: Ki = 149.8 nM (pChEMBL 6.820000171661377)
Descriptors: MW 474.61, ALogP 2.72, HBA 6, HBD 2, PSA 76.73, QED 0.57
Compound (SMILES): CCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(C(=O)O)c1ccc(CCc2ccccn2)cc1
InChIKey: FPGBQKOCQJXRCD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity towards peroxisome proliferator activated receptor alpha (PPAR alpha)
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 526.56, ALogP 7.14, HBA 5, HBD 1, PSA 85.45, QED 0.22
Compound (SMILES): O=C(NO)NCCSc1nc2ccccc2s1
InChIKey: RDBKEUQZCJZWKI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of ionophore stimulated LTB4 release from human peripheral blood leukocytes.
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 269.35, ALogP 2.08, HBA 5, HBD 3, PSA 74.25, QED 0.34
Compound (SMILES): CCOc1ccc2nc(SCCNC(=O)N(O)C(C)C)sc2c1
InChIKey: URUCGGAWDMUALV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of ionophore stimulated LTB4 release from human peripheral blood leukocytes.
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 355.49, ALogP 3.6, HBA 6, HBD 2, PSA 74.69, QED 0.34
Compound (SMILES): CC(C)N(O)C(=O)NCCCSc1nc2ccccc2s1
InChIKey: URJRTMHMDNJDSK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of ionophore stimulated LTB4 release from human peripheral blood leukocytes.
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 325.46, ALogP 3.59, HBA 5, HBD 2, PSA 65.46, QED 0.37
Compound (SMILES): COc1cncc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)c1
InChIKey: OGFKQCWFODPUOX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human Prostaglandin G/H synthase 2
Measurement: IC50 = 37600 nM (pChEMBL 4.420000076293945)
Descriptors: MW 397.38, ALogP 3.37, HBA 6, HBD 0, PSA 74.08, QED 0.67
Compound (SMILES): O=C(NCCCN1CCN(c2ccccc2)CC1)c1cccc2c1Cc1ccccc1-2
InChIKey: GGKGPBLSDOYJJD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at dopamine receptor D3
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 411.55, ALogP 4.2, HBA 3, HBD 1, PSA 35.58, QED 0.48
Compound (SMILES): O=C(NO)C1COC(c2cccnc2)=N1
InChIKey: CHWFDPAJBGGXDQ-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of UDP-3-O-[R-3-hydroxymyristoyl]-GlcNAc deacetylase using direct deacetylase assay (DEACET) in Escherichia coli strain JB 1104
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 207.19, ALogP -0.27, HBA 5, HBD 2, PSA 83.81, QED 0.52
Compound (SMILES): O=C(NO)C1COC(c2ccncc2)=N1
InChIKey: RBFCDKVVIJZHCW-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of UDP-3-O-[R-3-hydroxymyristoyl]-GlcNAc deacetylase using direct deacetylase assay (DEACET) in Escherichia coli strain JB 1104
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 207.19, ALogP -0.27, HBA 5, HBD 2, PSA 83.81, QED 0.52
Compound (SMILES): CC(=O)NCC(F)(F)C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)Oc1ccccc1)C(C)C)C(C)C
InChIKey: BLBRJWZVGWGVAB-ACRUOGEOSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity for human leukocyte elastase
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 538.59, ALogP 2.27, HBA 6, HBD 3, PSA 133.91, QED 0.4
Compound (SMILES): CC(C)[C@H](NC(=O)Oc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)CN)C(C)C
InChIKey: UDKGTCOSHUSJDO-FHWLQOOXSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity for human leukocyte elastase
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 496.56, ALogP 2.09, HBA 6, HBD 3, PSA 130.83, QED 0.45
Compound (SMILES): CCCCOC(=O)NCC(F)(F)C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)Oc1ccccc1)C(C)C)C(C)C
InChIKey: VNAXMQBGYGXLGJ-VABKMULXSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity for human leukocyte elastase
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 596.67, ALogP 3.66, HBA 7, HBD 3, PSA 143.14, QED 0.28
Compound (SMILES): O=C(O)CCCCCCc1csc(CCCc2ccc(O)cc2)c1
InChIKey: AMKKYYBUIIENSF-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Capability to inhibit the binding of [3H]LTB4 to guinea pig spleen Leukotriene B4 receptor at the concentration of 10e-5 M
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 346.49, ALogP 5.21, HBA 3, HBD 2, PSA 57.53, QED 0.55
Compound (SMILES): CCCc1cccc(C2=N[C@@H](C(=O)NO)CO2)c1
InChIKey: GGNHIOGYKAPXIX-LLVKDONJSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of UDP-3-O-[R-3-hydroxymyristoyl]-GlcNAc deacetylase using coupled radiochemical assay (WAVE) in Escherichia coli strain JB 1104
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 248.28, ALogP 1.29, HBA 4, HBD 2, PSA 70.92, QED 0.62
Compound (SMILES): COc1ccc(C2=N[C@@H](C(=O)NO)CO2)cc1
InChIKey: PXLIHBHOMKQEJN-SECBINFHSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of UDP-3-O-[R-3-hydroxymyristoyl]-GlcNAc deacetylase using coupled radiochemical assay (WAVE) in Escherichia coli strain JB 1104
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 236.23, ALogP 0.35, HBA 5, HBD 2, PSA 80.15, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: XBXDCMMGTWVWJR-VNIIEMQNSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Ability to induce shape change (polarization) in human polymorphonuclear leukocytes (PMN)
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 1167.33
Compound (SMILES): CCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(C(=O)O)c1ccc(OCc2ccccn2)cc1
InChIKey: WWFHJMOXDLBQPD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity towards peroxisome proliferator activated receptor alpha (PPAR alpha)
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 528.53, ALogP 6.93, HBA 6, HBD 1, PSA 94.68, QED 0.23
Compound (SMILES): CCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(C(=O)O)c1ccc(C(C)C)cc1
InChIKey: QMKXLHIRXIYHRA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity towards peroxisome proliferator activated receptor alpha (PPAR alpha)
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 463.5, ALogP 7.08, HBA 4, HBD 1, PSA 72.56, QED 0.37
Compound (SMILES): C[C@@H]1CN(CCCN(c2ccccc2)c2ccccc2)C[C@H](C)N1
InChIKey: UDPONPQEXNUGCI-KDURUIRLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at dopamine receptor D3
Measurement: Ki > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 323.48, ALogP 3.9, HBA 3, HBD 1, PSA 18.51, QED 0.87
Compound (SMILES): O=C(NO)NCCSc1nc2cc(Cl)ccc2s1
InChIKey: RYCSZYRYEPADPF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of ionophore stimulated LTB4 release from human peripheral blood leukocytes.
Measurement: EC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 303.8, ALogP 2.73, HBA 5, HBD 3, PSA 74.25, QED 0.35
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@@H](C)c2cc(OC)c(OC)c(OC)c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: MXLNAHFRWPMKMU-WTWMYVDVSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of binding to Phe36Val (F36V) mutant of FK506 binding protein 12
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 679.76, ALogP 5.59, HBA 10, HBD 1, PSA 139.29, QED 0.19
Compound (SMILES): O=C(O)CCCCCCc1sc(-c2ccccc2)cc1CCCc1ccccc1
InChIKey: QBLCUCHXZZLQRO-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Capability to inhibit the binding of [3H]LTB4 to guinea pig spleen Leukotriene B4 receptor at the concentration of 10e-5 M
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 406.59, ALogP 7.17, HBA 2, HBD 1, PSA 37.3, QED 0.32
Compound (SMILES): Cc1cc(CCCc2ccccc2)c(CCCCCCC(=O)O)s1
InChIKey: KLFUWYTYDFTCPX-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Capability to inhibit the binding of [3H]LTB4 to guinea pig spleen Leukotriene B4 receptor at the concentration of 10e-5 M
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 344.52, ALogP 5.81, HBA 2, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): O=C(O)CCCCCCc1sccc1CCCc1ccccc1
InChIKey: WSDYSQYMVNCBGT-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Capability to inhibit the binding of [3H]LTB4 to guinea pig spleen Leukotriene B4 receptor at the concentration of 10e-5 M
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 330.49, ALogP 5.5, HBA 2, HBD 1, PSA 37.3, QED 0.55
Compound (SMILES): O=C(O)CCCCCCc1ccsc1CCCc1ccccc1
InChIKey: QZWPFJDJIUNWMQ-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Capability of compound to inhibit the binding of [3H]LTB4 to guinea pig spleen Leukotriene B4 receptors at the concentration of 10e-5 M
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 330.49, ALogP 5.5, HBA 2, HBD 1, PSA 37.3, QED 0.55
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccc(NC(=O)[C@@H](O)[C@H](N)Cc3ccccc3)cc2)cc(OC)c1OC
InChIKey: RFZREDVZJWUYCP-PEDYAIFJSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: In vitro inhibition of human recombinant Methionine aminopeptidase 2.
Measurement: IC50 = 755 nM (pChEMBL 6.119999885559082)
Descriptors: MW 505.57, ALogP 3.23, HBA 7, HBD 4, PSA 132.14, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NC(C=O)CCCN=C(N)N)c1ccc2ccccc2c1
InChIKey: YSHIHBNJUPKMRT-ATTQYFOMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 538.65, ALogP 2.13, HBA 6, HBD 4, PSA 169.21, QED 0.16
Compound (SMILES): O=C(NO)[C@H]1COC(c2ccco2)=N1
InChIKey: TYDQMRMSGDRPON-RXMQYKEDSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of UDP-3-O-[R-3-hydroxymyristoyl]-GlcNAc deacetylase using coupled radiochemical assay (WAVE) in Escherichia coli strain JB 1104
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 196.16, ALogP -0.07, HBA 5, HBD 2, PSA 84.06, QED 0.51
Compound (SMILES): O=C(NO)[C@H]1COC(c2ccccc2)=N1
InChIKey: WXOVMEKLQFRMEM-MRVPVSSYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of UDP-3-O-[R-3-hydroxymyristoyl]-GlcNAc deacetylase using coupled radiochemical assay (WAVE) in Escherichia coli strain JB 1104
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 206.2, ALogP 0.34, HBA 4, HBD 2, PSA 70.92, QED 0.54
Compound (SMILES): CCCc1ccc(C2=N[C@@H](C(=O)NO)CO2)cc1
InChIKey: WYPROZBIPFHSTH-LLVKDONJSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of UDP-3-O-[R-3-hydroxymyristoyl]-GlcNAc deacetylase using coupled radiochemical assay (WAVE) in Escherichia coli strain JB 1104
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 248.28, ALogP 1.29, HBA 4, HBD 2, PSA 70.92, QED 0.62
Compound (SMILES): O=C(O)CCCCCCc1csc(CCCc2ccc(Cl)cc2)c1
InChIKey: FKMBIKUSMNUQPZ-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Capability to inhibit the binding of [3H]LTB4 to guinea pig spleen Leukotriene B4 receptor at the concentration of 10e-5 M
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 364.94, ALogP 6.15, HBA 2, HBD 1, PSA 37.3, QED 0.48
Compound (SMILES): O=C(O)CCCCCc1sccc1CCCc1ccccc1
InChIKey: OGNITMNPJVRJDB-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Capability to inhibit the binding of [3H]LTB4 to guinea pig spleen Leukotriene B4 receptor at the concentration of 10e-5 M
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 316.47, ALogP 5.11, HBA 2, HBD 1, PSA 37.3, QED 0.62
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC(C=O)CCCN=C(N)N)c1cccc2ccccc12
InChIKey: PLAJAOHXCUUQEL-MXQSGTKOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 538.65, ALogP 2.13, HBA 6, HBD 4, PSA 169.21, QED 0.16
Compound (SMILES): C[C@@H]1CN(CCCN(c2ccccc2)c2ccccc2)C[C@H](C)N1CCCc1ccccc1
InChIKey: KRUBQUVNIYCARV-MKPDMIMOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at dopamine receptor D3
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 441.66, ALogP 6.24, HBA 3, HBD 0, PSA 9.72, QED 0.37
Compound (SMILES): C[C@@H]1CN(CCCn2c3ccccc3c3cc(N)ccc32)C[C@H](C)N1
InChIKey: DAVHXSIZTCBGJE-IYBDPMFKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at dopamine receptor D3
Measurement: Ki > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 336.48, ALogP 3.45, HBA 4, HBD 2, PSA 46.22, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2ccncc2)cc1
InChIKey: HODLBUCUCVZQQM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human Prostaglandin G/H synthase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.35, ALogP 3.36, HBA 5, HBD 0, PSA 64.85, QED 0.71
Compound (SMILES): COc1ccccc1C/N=C(\S)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: RVFVJIRFYXKKNY-QHCPKHFHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 to displace [3H][Sar9Met(O2)11]-SP (1 nM) binding to rabbit whole brain membranes
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 459.62, ALogP 4.85, HBA 3, HBD 2, PSA 53.93, QED 0.3
Compound (SMILES): O=C(NC(c1ccccc1)c1ccccc1)[C@@H]1CCCN1C(=S)NCc1ccccc1
InChIKey: VZHJCGAQLZMRFT-QHCPKHFHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 to displace [3H][Sar9Met(O2)11]-SP (1 nM) binding to rabbit whole brain membranes
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 429.59, ALogP 4.43, HBA 2, HBD 2, PSA 44.37, QED 0.57
Compound (SMILES): Cc1cccc(C2=NC(C(=O)NO)CO2)c1
InChIKey: BPGDKINRKBUICL-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of UDP-3-O-[R-3-hydroxymyristoyl]-GlcNAc deacetylase using coupled radiochemical assay (WAVE) in Escherichia coli strain JB 1104
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 220.23, ALogP 0.65, HBA 4, HBD 2, PSA 70.92, QED 0.57
Compound (SMILES): Cc1ccccc1C1=NC(C(=O)NO)CO1
InChIKey: DZKZMBWRGOXZMS-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of UDP-3-O-[R-3-hydroxymyristoyl]-GlcNAc deacetylase using coupled radiochemical assay (WAVE) in Escherichia coli strain JB 1104
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 220.23, ALogP 0.65, HBA 4, HBD 2, PSA 70.92, QED 0.57
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CN1CCC[C@H]1C(=O)NC(C=O)CCCN=C(N)N)c1ccccc1
InChIKey: GSAUCCBWUDXOGL-YPJRHXLCSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 474.61, ALogP 1.45, HBA 6, HBD 4, PSA 152.14, QED 0.16
Compound (SMILES): O=C(CCn1c2c(c(=O)[nH]c1=O)CCCC2)NCC(=O)c1ccccc1
InChIKey: XSXYGRGXAJVWSP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against human recombinant PARP-1
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 355.39, ALogP 0.8, HBA 5, HBD 2, PSA 101.03, QED 0.75
Compound (SMILES): O=C(CCn1c2c(c(=O)[nH]c1=O)CSCC2)NCC(=O)c1ccc(OC(F)F)cc1
InChIKey: WQXUAUXOFSEANF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against human recombinant PARP-1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 439.44, ALogP 1.32, HBA 7, HBD 2, PSA 110.26, QED 0.6
Compound (SMILES): O=C(CCn1c2c(c(=O)[nH]c1=O)CSCC2)NCC(=O)c1ccc(Br)cc1
InChIKey: BFAMJUVEWRCDMW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against human recombinant PARP-1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 452.33, ALogP 1.48, HBA 6, HBD 2, PSA 101.03, QED 0.65
Compound (SMILES): O=C(CCn1c2c(c(=O)[nH]c1=O)CSCC2)NCC(=O)c1ccc(N2CCCC2)cc1
InChIKey: YGONZSDBCWOHLY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against human recombinant PARP-1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 442.54, ALogP 1.32, HBA 7, HBD 2, PSA 104.27, QED 0.63
Compound (SMILES): CC(C)OC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)C(C)C
InChIKey: WVJZQOHMHCMBCP-KKUMJFAQSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity for human leukocyte elastase
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 451.49, ALogP 2.41, HBA 5, HBD 2, PSA 104.81, QED 0.59
Compound (SMILES): O=C(NCCCN1CCN(c2ccccc2)CC1)c1ccc2c(c1)Cc1ccccc1-2
InChIKey: MPLFOTCUGHQPTL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at dopamine receptor D3
Measurement: Ki = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 411.55, ALogP 4.2, HBA 3, HBD 1, PSA 35.58, QED 0.48
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)CCCN=C(N)N)C(C)O)C1CCCCC1
InChIKey: QWZXKZMZIFAKJQ-OAHKIBNBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Concentration required to inhibit Human alpha-thrombin was determined
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 591.67, ALogP -0.22, HBA 9, HBD 6, PSA 241.37, QED 0.04
Compound (SMILES): CC(O)[C@H](NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)CCCN=C(N)N)C(=O)N[C@H](C(=O)O)C1CCCCC1
InChIKey: QGNDHUCQYZTDQB-YUIJCWMVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Concentration required to inhibit Human alpha-thrombin was determined
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 577.64, ALogP -0.31, HBA 8, HBD 7, PSA 252.37, QED 0.05
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccc(NC(=O)[C@@H](O)[C@H](N)CC3CCCCC3)cc2C)cc(OC)c1OC
InChIKey: LTZXDECRCSVHPT-SLIBRYMCSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: In vitro inhibition of human recombinant Methionine aminopeptidase 2.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 525.65, ALogP 4.27, HBA 7, HBD 4, PSA 132.14, QED 0.32
Compound (SMILES): COc1cc(NC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)ccc1NC(=O)[C@@H](O)[C@H](N)CCc1ccccc1
InChIKey: WKDYROULGDBLAP-LMBQLDIMSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: In vitro inhibition of human recombinant Methionine aminopeptidase 2.
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 549.62, ALogP 3.63, HBA 8, HBD 4, PSA 141.37, QED 0.24
Compound (SMILES): O=C(O)CCCCc1sccc1CCCc1ccccc1
InChIKey: CDZNJLGNDBFKBZ-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Capability to inhibit the binding of [3H]LTB4 to guinea pig spleen Leukotriene B4 receptor at the concentration of 10e-5 M
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 302.44, ALogP 4.72, HBA 2, HBD 1, PSA 37.3, QED 0.68
Compound (SMILES): CC(C)OC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC(C(=O)C(F)(F)F)C(C)C)C(C)C
InChIKey: WVJZQOHMHCMBCP-LWEDLAQUSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity for human leukocyte elastase
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 451.49, ALogP 2.41, HBA 5, HBD 2, PSA 104.81, QED 0.59
Compound (SMILES): CC(C)(C)OC(=O)NC(C(=O)N1CCC[C@H]1C(=O)NC(C=O)CCCN=C(N)N)c1cccc(C(F)(F)F)c1
InChIKey: KRCPVLWZQMKRME-XBMUEBEBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 556.59, ALogP 2, HBA 6, HBD 4, PSA 169.21, QED 0.15
Compound (SMILES): C[C@@H]1CN(CCCn2c3ccccc3c3ccccc32)C[C@H](C)N1CCCc1ccccc1
InChIKey: CJLMHMFDXCFFRR-PLQXJYEYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at dopamine receptor D3
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 439.65, ALogP 6.21, HBA 3, HBD 0, PSA 11.41, QED 0.32
Compound (SMILES): CCOc1ccc2nc(SCCNC(=O)N(C)O)sc2c1
InChIKey: FENVQAWRKUOYSL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of ionophore stimulated LTB4 release from human peripheral blood leukocytes.
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 327.43, ALogP 2.82, HBA 6, HBD 2, PSA 74.69, QED 0.37
Compound (SMILES): CC(C)N(O)C(=O)NCCSc1nc2ccccc2s1
InChIKey: KLRDYMTVKJKFFF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of ionophore stimulated LTB4 release from human peripheral blood leukocytes.
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 311.43, ALogP 3.2, HBA 5, HBD 2, PSA 65.46, QED 0.39
Compound (SMILES): Fc1ccc(N2CCN(CCC#Cc3cccnc3)CC2)cc1
InChIKey: KPSYTMDZRNIFGA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at Dopamine receptor D2 in rat striatal membrane by [3H]spiperone displacement.
Measurement: Ki = 1673 nM (pChEMBL 5.78000020980835)
Descriptors: MW 309.39, ALogP 2.78, HBA 3, HBD 0, PSA 19.37, QED 0.81
Compound (SMILES): C(#Cc1cccnc1)CCN1CC=C(c2cccs2)CC1
InChIKey: JLTOBYGAYFPXPN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at Dopamine receptor D2 in rat striatal membrane by [3H]spiperone displacement.
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 294.42, ALogP 3.67, HBA 3, HBD 0, PSA 16.13, QED 0.8
Compound (SMILES): C(#Cc1cccnc1)CCCN1CC=C(c2ccccc2)CC1
InChIKey: HJIACVVLQLKTJY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at Dopamine receptor D2 in rat striatal membrane by [3H]spiperone displacement.
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 302.42, ALogP 4, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): C(#Cc1cccnc1)CCN1CC=C(c2ccccc2)CC1
InChIKey: QNTNWSQRMBFBSH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at Dopamine receptor D2 in rat striatal membrane by [3H]spiperone displacement.
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 288.39, ALogP 3.61, HBA 2, HBD 0, PSA 16.13, QED 0.8
Compound (SMILES): C[C@@H](C(=O)N1CCC[C@H]1C(=O)NC(C=O)CCCN=C(N)N)c1ccccc1
InChIKey: JXRKSYPTADMDFW-AQYZNVCMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 387.48, ALogP 0.52, HBA 4, HBD 3, PSA 130.88, QED 0.25
Compound (SMILES): CC(C)N(O)C(=O)NCCSc1nc2cc(Cl)ccc2s1
InChIKey: DWHPFYCYVAFBHA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of ionophore stimulated LTB4 release from human peripheral blood leukocytes.
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 345.88, ALogP 3.85, HBA 5, HBD 2, PSA 65.46, QED 0.37
Compound (SMILES): CCc1ccc(C2=N[C@@H](C(=O)NO)CO2)cc1
InChIKey: BRUGCDBLHUZURY-SNVBAGLBSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of UDP-3-O-[R-3-hydroxymyristoyl]-GlcNAc deacetylase using coupled radiochemical assay (WAVE) in Escherichia coli strain JB 1104
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 234.25, ALogP 0.9, HBA 4, HBD 2, PSA 70.92, QED 0.6
Compound (SMILES): COC(=O)c1ccc2nc(C(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)Oc3ccccc3)C(C)C)C(C)C)oc2c1
InChIKey: WXBYHLXZTPBSBM-HVCNVCAESA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity for human leukocyte elastase
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 592.65, ALogP 3.74, HBA 9, HBD 2, PSA 157.14, QED 0.26
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)c1nc2ccccc2o1
InChIKey: MRIBOSDZTNAJSS-HVCNVCAESA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity for human leukocyte elastase
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 548.64, ALogP 4.09, HBA 7, HBD 2, PSA 130.84, QED 0.36
Compound (SMILES): CC(C)[C@H](NC(=O)Oc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)CNC(=O)c1cccnc1)C(C)C
InChIKey: KWKVQVNVSNNOHO-HJOGWXRNSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity for human leukocyte elastase
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 601.65, ALogP 2.96, HBA 7, HBD 3, PSA 146.8, QED 0.34
Compound (SMILES): CCSCC[C@@H](N)[C@H](O)C(=O)Nc1ccc(NC(=O)c2ccc(OC)cc2)cc1
InChIKey: ZPHLUYSEVZMFLR-MOPGFXCFSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: In vitro inhibition of human recombinant Methionine aminopeptidase 2.
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 417.53, ALogP 2.72, HBA 6, HBD 4, PSA 113.68, QED 0.44
Compound (SMILES): CCSCC[C@@H](N)[C@H](O)C(=O)Nc1ccccc1
InChIKey: AUHPJIIBMVBXTC-NEPJUHHUSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: In vitro inhibition of human recombinant Methionine aminopeptidase 2.
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 268.38, ALogP 1.46, HBA 4, HBD 3, PSA 75.35, QED 0.65
Compound (SMILES): Cc1cc(-c2nc(C(F)(F)F)cn2-c2ccc(S(N)(=O)=O)cc2)no1
InChIKey: JVFRGAMMYBLUIA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human Prostaglandin G/H synthase 2
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 372.33, ALogP 2.5, HBA 6, HBD 1, PSA 104.01, QED 0.76
Compound (SMILES): Cc1nc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)co1
InChIKey: FNIONCZMHPLPSM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human Prostaglandin G/H synthase 2
Measurement: IC50 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 371.34, ALogP 3.26, HBA 6, HBD 0, PSA 77.99, QED 0.71
Compound (SMILES): Cc1csc(-c2nc(C(F)(F)F)cn2-c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: NCQAPPLITRJWMF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human Prostaglandin G/H synthase 2
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 388.4, ALogP 2.97, HBA 6, HBD 1, PSA 90.87, QED 0.75
Compound (SMILES): N=C(N)NCCCC(C=O)NC(=O)[C@@H]1CCCN1C(=O)c1cc2ccccc2[nH]1
InChIKey: VSFNKZHGNMFXQU-JRZJBTRGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 398.47, ALogP 0.72, HBA 4, HBD 5, PSA 144.17, QED 0.19
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccc(NC(=O)[C@@H](O)[C@H](N)CC3CCCCC3)cc2)cc(OC)c1OC
InChIKey: DZCLXCJXXAQLFM-PEDYAIFJSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: In vitro inhibition of human recombinant Methionine aminopeptidase 2.
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 511.62, ALogP 3.96, HBA 7, HBD 4, PSA 132.14, QED 0.34
Compound (SMILES): CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccccc1)c1cccc(OCC(=O)O)c1)c1cc(OC)c(OC)c(OC)c1
InChIKey: XPZJPDBDXOBEGK-OIFRRMEBSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of binding to Phe36Val (F36V) mutant of FK506 binding protein 12
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 633.74, ALogP 5.97, HBA 8, HBD 1, PSA 120.83, QED 0.2
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccc(NC(=O)[C@@H](O)[C@H](N)CCc3ccccc3)c(C)c2)cc(OC)c1OC
InChIKey: MMXWRCTYQIIKSU-FBXTVPTJSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: In vitro inhibition of human recombinant Methionine aminopeptidase 2.
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 533.63, ALogP 3.93, HBA 7, HBD 4, PSA 132.14, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2cccnc2)cc1
InChIKey: LWPSCKOHFHYVBN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human Prostaglandin G/H synthase 2
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 368.34, ALogP 2.6, HBA 5, HBD 1, PSA 90.87, QED 0.77
Compound (SMILES): Cc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(N)(=O)=O)cc2)cn1
InChIKey: FVYLDRLDRJJWDM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human Prostaglandin G/H synthase 2
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 382.37, ALogP 2.91, HBA 5, HBD 1, PSA 90.87, QED 0.75
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NC(C=O)CCCN=C(N)N)c1cccc2ccccc12
InChIKey: PLAJAOHXCUUQEL-NWZLQDFTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 538.65, ALogP 2.13, HBA 6, HBD 4, PSA 169.21, QED 0.16