lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C(=O)c1ccc2c(c1)CN(CCC(=O)O)C(=O)CC2)c1ccc(C(=N)N)cc1
InChIKey: QZHHXQKJKYGOEY-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Fibrinogen receptor binding affinity was determined by assaying for inhibition of [3H]1 binding to purified Fibrinogen Receptor isolated from human platelets and reconstituted in liposomes
Measurement: Ki = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 408.46, ALogP 2, HBA 4, HBD 3, PSA 127.79, QED 0.5
Compound (SMILES): CN(C(=O)c1ccc2c(c1)CN(CC(=O)O)C(=O)CC2)c1ccc(C(=N)N)cc1
InChIKey: HZETWVPJEXIPLV-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Fibrinogen receptor binding affinity was determined by assaying for inhibition of [3H]1 binding to purified Fibrinogen Receptor isolated from human platelets and reconstituted in liposomes
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 394.43, ALogP 1.61, HBA 4, HBD 3, PSA 127.79, QED 0.52
Compound (SMILES): N=C(N)c1ccc(C(=O)Nc2ccc3c(c2)CN(CCC(=O)O)C(=O)CN3)cc1
InChIKey: VNECNMAMEWOPGM-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Fibrinogen receptor binding affinity was determined by assaying for inhibition of [3H]1 binding to purified Fibrinogen Receptor isolated from human platelets and reconstituted in liposomes
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 395.42, ALogP 1.45, HBA 5, HBD 5, PSA 148.61, QED 0.37
Compound (SMILES): C[C@@H](O)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H]([C@@H](C)c2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: BCXQZFAVVLDMBN-ZLOGYFEASA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity at human Somatostatin receptor type 1 by [125I][Leu8,D-Trp22,Tyr25]SRIF-28 displacement.
Measurement: IC50 = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 1120.36
Compound (SMILES): C[C@@H](O)CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: SNDMWAXNLSDJAX-YQXMEYCDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporter (DAT)
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 390.47, ALogP 3.07, HBA 4, HBD 1, PSA 35.94, QED 0.75
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@H](C(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: PJRZZHKHLDKTKL-WNNYXYCDSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human Somatostatin receptor type 1 using 125I-[Leu,DTrp,Tyr]SRIF-28 as radioligand
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 1079.32
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@H](C(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: PJRZZHKHLDKTKL-GSOBWXQSSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human Somatostatin receptor type 1 using 125I-[Leu,DTrp,Tyr]SRIF-28 as radioligand
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 1079.32
Compound (SMILES): CN(Cc1nnn(C)n1)[C@H](COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIKey: DYCYWYIKRZKFIW-GOSISDBHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Affinity towards hNK1 receptor by displacement of [125I]- Substance P from hNK1 receptor expressed in CHO cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 473.42, ALogP 4.64, HBA 6, HBD 0, PSA 56.07, QED 0.45
Compound (SMILES): CN(Cc1nn[nH]n1)[C@H](COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIKey: HKEDNGJQBGWNSF-QGZVFWFLSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Affinity towards hNK1 receptor by displacement of [125I]- Substance P from hNK1 receptor expressed in CHO cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 459.39, ALogP 4.63, HBA 5, HBD 1, PSA 66.93, QED 0.5
Compound (SMILES): NC(=O)CC(NC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: FNKQRHHGSNGCKW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 315.31, ALogP -1.61, HBA 5, HBD 4, PSA 169.65, QED 0.49
Compound (SMILES): CCCC(=O)NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1
InChIKey: UADGWMNUOFMALR-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: In vitro inhibition of beta-hematin formation
Measurement: IC50 = 40.2 nM (pChEMBL 7.400000095367432)
Descriptors: MW 432.01, ALogP 3.61, HBA 5, HBD 2, PSA 60.5, QED 0.53
Compound (SMILES): COc1ccc(-c2c(-c3ccccc3)sc(C(C)C)c2/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])cc1.[Na+]
InChIKey: XBMHEBKONVFUHC-PTERKHBRSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Tested in vitro for the HMG-CoA reductase inhibitory activity in a microsomal preparation
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 466.6, ALogP 5.81, HBA 5, HBD 3, PSA 86.99, QED 0.35
Compound (SMILES): CCCCCC/C=C/CC(=O)N[C@H](CSc1ccc2ccccc2c1)CC(=O)O
InChIKey: UCVBUYTVQOAQJO-CQQBXOTJSA-N
Target: Group VII phospholipase A2 (SINGLE PROTEIN), Sus scrofa
UniProt: Q6UB75
Assay: In vitro activity against porcine pancreatic phospholipase-A2 (PLA2) and monomerically dispersed substrate
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 413.58, ALogP 5.81, HBA 3, HBD 2, PSA 66.4, QED 0.25
Compound (SMILES): Oc1cccc(C23CCCC[C@H]2CN(CCc2ccccc2)CC3)c1
InChIKey: RZQYAGNFCZDLPG-BBQAJUCSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity to Opioid receptor mu 1 in rat brain using [3H]-NAL as radioligand
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 335.49, ALogP 4.77, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CN(Cc1nc[nH]n1)[C@H](COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIKey: XXLWKVFZMJRQTD-GOSISDBHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Affinity towards hNK1 receptor by displacement of [125I]- Substance P from hNK1 receptor expressed in CHO cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 458.41, ALogP 5.23, HBA 4, HBD 1, PSA 54.04, QED 0.47
Compound (SMILES): FC(F)(F)c1cc(COC[C@@H](NCc2nc[nH]n2)c2ccccc2)cc(C(F)(F)F)c1
InChIKey: DJOMTTZOLFQUNF-QGZVFWFLSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Affinity towards hNK1 receptor by displacement of [125I]- Substance P from hNK1 receptor expressed in CHO cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 444.38, ALogP 4.89, HBA 4, HBD 2, PSA 62.83, QED 0.49
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)c1nc2c(OCc3ccccc3)cccc2o1
InChIKey: CKXRKPMRRNYIGS-QHCPKHFHSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of the human neutrophil elastase-catalyzed hydrolysis of the synthetic substrate Suc-Ala-Pro-Ala-MCA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.51, ALogP 5.54, HBA 6, HBD 1, PSA 90.66, QED 0.33
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)c1nc2c(O)cccc2o1
InChIKey: UWEQJISTSAVSHV-INIZCTEOSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of the human neutrophil elastase-catalyzed hydrolysis of the synthetic substrate Suc-Ala-Pro-Ala-MCA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.39, ALogP 3.67, HBA 6, HBD 2, PSA 101.66, QED 0.64
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)c1nc2c(OC(=O)C(C)(C)C)cccc2o1
InChIKey: WDSMNGWSPYWBET-IBGZPJMESA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of the human neutrophil elastase-catalyzed hydrolysis of the synthetic substrate Suc-Ala-Pro-Ala-MCA
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 452.51, ALogP 4.91, HBA 7, HBD 1, PSA 107.73, QED 0.31
Compound (SMILES): C[C@@H](O)CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: CBJIXHCUKSYHAE-ZDADEQPYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporter (DAT)
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 354.49, ALogP 2.79, HBA 4, HBD 1, PSA 35.94, QED 0.79
Compound (SMILES): N=C(N)c1ccc(C(=O)Nc2ccc3c(c2)NC(CC(=O)O)CN(CCc2ccccc2)C3=O)cc1
InChIKey: JZEZXZVXTBGWBD-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Fibrinogen receptor binding affinity was determined by assaying for inhibition of [3H]1 binding to purified Fibrinogen Receptor isolated from human platelets and reconstituted in liposomes
Measurement: Ki = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 485.54, ALogP 3.18, HBA 5, HBD 5, PSA 148.61, QED 0.24
Compound (SMILES): C[C@H](O)CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: SNDMWAXNLSDJAX-QTNVCCTOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporter (DAT)
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 390.47, ALogP 3.07, HBA 4, HBD 1, PSA 35.94, QED 0.75
Compound (SMILES): CC(C)c1sc(-c2ccccc2)c(-c2cccs2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: XZEVKQOFJHDKPG-MRNONEENSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Tested in vitro for the HMG-CoA reductase inhibitory activity in a microsomal preparation
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 442.6, ALogP 5.87, HBA 5, HBD 3, PSA 77.76, QED 0.39
Compound (SMILES): O=C(NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)C1CC1
InChIKey: SPLMIOWCRJGDJI-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: In vitro inhibition of beta-hematin formation
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 430, ALogP 3.22, HBA 5, HBD 2, PSA 60.5, QED 0.57
Compound (SMILES): CN(CCC1CCNCC1)C(=O)c1ccc2c(c1)NC(CC(=O)O)C(=O)N(CCc1ccccc1)C2
InChIKey: BIIVGTIHIPJAHG-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Fibrinogen receptor binding affinity was determined by assaying for inhibition of [3H]1 binding to purified Fibrinogen Receptor isolated from human platelets and reconstituted in liposomes
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 492.62, ALogP 2.99, HBA 5, HBD 3, PSA 101.98, QED 0.5
Compound (SMILES): CCCCCC/C=C/CC(=O)N[C@@H](CC(=O)O)CC(C)C
InChIKey: HDVXAQLYEYFXSJ-BOLDSZDNSA-N
Target: Group VII phospholipase A2 (SINGLE PROTEIN), Sus scrofa
UniProt: Q6UB75
Assay: In vitro activity against porcine pancreatic phospholipase-A2 (PLA2) and monomerically dispersed substrate
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 297.44, ALogP 3.91, HBA 2, HBD 2, PSA 66.4, QED 0.42
Compound (SMILES): CN(CO)/N=N/c1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: KACVHRHMKPRXFN-QURGRASLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01279
Assay: Inhibition of epidermal growth factor receptor tyrosine kinase (EGFR TK)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 387.24, ALogP 4.02, HBA 6, HBD 2, PSA 86, QED 0.39
Compound (SMILES): N=C(N)c1ccc(NC(=O)c2ccc3c(c2)NC(CC(=O)O)CN(CCc2ccccc2)C3)cc1
InChIKey: LTQLHHJBHMSIOH-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Fibrinogen receptor binding affinity was determined by assaying for inhibition of [3H]1 binding to purified Fibrinogen Receptor isolated from human platelets and reconstituted in liposomes
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 471.56, ALogP 3.54, HBA 5, HBD 5, PSA 131.54, QED 0.25
Compound (SMILES): N=C(N)c1ccc(NC(=O)c2ccc3c(c2)NC(CC(=O)O)CN(CCc2ccccc2)C3=O)cc1
InChIKey: GPDBRNCVMGUGBS-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Fibrinogen receptor binding affinity was determined by assaying for inhibition of [3H]1 binding to purified Fibrinogen Receptor isolated from human platelets and reconstituted in liposomes
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 485.54, ALogP 3.18, HBA 5, HBD 5, PSA 148.61, QED 0.24
Compound (SMILES): O=C(O)C[C@@H](CSc1ccc(Cc2ccccc2)cc1)NC(=O)CCCCCCc1ccccc1
InChIKey: XWLCMGGWXNTFCV-MHZLTWQESA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Compound was tested for in vitro activity against S-phospholipase A2 (s-PLA2) isolated from human platelets
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 489.68, ALogP 6.52, HBA 3, HBD 2, PSA 66.4, QED 0.19
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)CC(C)C
InChIKey: RMPBHUCYVVCRTM-QFIPXVFZSA-N
Target: Group VII phospholipase A2 (SINGLE PROTEIN), Sus scrofa
UniProt: Q6UB75
Assay: In vitro activity against porcine pancreatic phospholipase-A2 (PLA2) and monomerically dispersed substrate
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 397.64, ALogP 6.86, HBA 2, HBD 2, PSA 66.4, QED 0.22
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)COc1ccccc1OCC(=O)O)C(C)C)C(=O)c1nc2ccccc2o1
InChIKey: WRVGSOVQMBSZEJ-NUKCWJJBSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of the human neutrophil elastase-catalyzed hydrolysis of the synthetic substrate Suc-Ala-Pro-Ala-MCA
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 622.68, ALogP 2.83, HBA 9, HBD 3, PSA 177.37, QED 0.23
Compound (SMILES): Cc1ccc(-c2sc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c2-c2ccc(F)cc2)cc1.[Na+]
InChIKey: AYHXBBDDPHZDRN-AJOFXCDPSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Tested in vitro for the HMG-CoA reductase inhibitory activity in a microsomal preparation
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 468.59, ALogP 6.25, HBA 4, HBD 3, PSA 77.76, QED 0.35
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCC(=O)O)CC(C)C
InChIKey: AUGDTKJBFCDZHS-QHCPKHFHSA-N
Target: Group VII phospholipase A2 (SINGLE PROTEIN), Sus scrofa
UniProt: Q6UB75
Assay: In vitro activity against porcine pancreatic phospholipase-A2 (PLA2) and monomerically dispersed substrate
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 411.67, ALogP 7.25, HBA 2, HBD 2, PSA 66.4, QED 0.2
Compound (SMILES): C[C@@H](O)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H]([C@@H](C)c2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccc(N)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: UVSWJEYTOINXPF-ZLOGYFEASA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity at human Somatostatin receptor type 1 by [125I][Leu8,D-Trp22,Tyr25]SRIF-28 displacement.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1119.38
Compound (SMILES): CC(=O)N1CCC(C(Oc2ccccc2)c2ccc(F)cc2)CC1
InChIKey: NBDCHRYNSWMLCY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor (5-HT1A) by displacement of [3H]8-OH-DPAT from rat hippocampus membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 327.4, ALogP 4.2, HBA 2, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): CCc1ccccc1N1CCN(Cc2ccc(CN3CCCC3=O)n2C)CC1
InChIKey: GTKMLSMARUAOQQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 by displacing [3H]spiperone radioligand in rat striatum
Measurement: Ki = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 380.54, ALogP 3.03, HBA 4, HBD 0, PSA 31.72, QED 0.77
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](NC=O)C(=O)N[C@@H]1CCCNC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: RDESNYSWGXYWMH-OKDNLZPVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity was determined by displacement of [3H]- DSLET at Opioid receptor delta 1 in rat brain membrane homogenates
Measurement: Ki = 32.8 nM (pChEMBL 7.480000019073486)
Descriptors: MW 684.79, ALogP 1.05, HBA 7, HBD 6, PSA 186.04, QED 0.19
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCNC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: BTZZBQIAACENPC-XFBWMNOSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity was determined by displacement of [3H]- DSLET at Opioid receptor delta 1 in rat brain membrane homogenates
Measurement: Ki = 0.467 nM (pChEMBL 9.329999923706055)
Descriptors: MW 656.78, ALogP 1.26, HBA 7, HBD 6, PSA 182.96, QED 0.23
Compound (SMILES): CCCCN1CC(C)C(O)C(O)C1
InChIKey: JKZOTXGKCQKAFC-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Compound was evaluated for inhibition of beta-glucosidase from almonds(sigma G 4511).
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 187.28, ALogP 0.46, HBA 3, HBD 2, PSA 43.7, QED 0.67
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](CC(=O)O)CC(C)C
InChIKey: NGAJSICLJNHIMO-OAHLLOKOSA-N
Target: Group VII phospholipase A2 (SINGLE PROTEIN), Sus scrofa
UniProt: Q6UB75
Assay: In vitro activity against porcine pancreatic phospholipase-A2 (PLA2) and monomerically dispersed substrate
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 299.45, ALogP 4.13, HBA 2, HBD 2, PSA 66.4, QED 0.5
Compound (SMILES): CCCCCC/C=C/CC(=O)N[C@H](CSc1ccccc1)CC(=O)O
InChIKey: CBZCAUILHUNILM-ZBZNSMLMSA-N
Target: Group VII phospholipase A2 (SINGLE PROTEIN), Sus scrofa
UniProt: Q6UB75
Assay: In vitro activity against porcine pancreatic phospholipase-A2 (PLA2) and monomerically dispersed substrate
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 363.52, ALogP 4.65, HBA 3, HBD 2, PSA 66.4, QED 0.3
Compound (SMILES): CCCCN1CC(O)C(O)C(O)C1
InChIKey: HEYWGMZXBVJFJO-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P16278
Assay: Compound was evaluated for inhibition of beta-galactosidase from aspergillus oryzae (sigma G 7256).
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 189.25, ALogP -0.82, HBA 4, HBD 3, PSA 63.93, QED 0.54
Compound (SMILES): CC(C)c1sc(-c2ccc(Cl)cc2)c(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: VKMMTAULPVKCFO-JUGDMTMFSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Tested in vitro for the HMG-CoA reductase inhibitory activity in a microsomal preparation
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 489.01, ALogP 6.6, HBA 4, HBD 3, PSA 77.76, QED 0.32
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(-c3ccc(F)cc3)c(C(F)(F)F)n2)cc1
InChIKey: ZFOJSDBIQICCNR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.35, ALogP 4.1, HBA 4, HBD 0, PSA 51.96, QED 0.64
Compound (SMILES): CCCn1c(=O)[nH]c2nc(C3CCCC3)n(C)c2c1=O
InChIKey: NWNYVXAOYLYJOB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CPX from Adenosine A1 receptor of bovine brain cerebral cortex membranes
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 276.34, ALogP 1.49, HBA 5, HBD 1, PSA 72.68, QED 0.92
Compound (SMILES): CCCCC(NC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: SFHYAFLFHKHJMC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 371.42, ALogP -0.18, HBA 5, HBD 4, PSA 155.66, QED 0.47
Compound (SMILES): CC(=N)N1CCC(Oc2ccc3c(c2)OCC(=O)N3Cc2cc(-c3cccc(C(=N)N)c3)no2)CC1
InChIKey: ACXCBNGYJVXXMN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration to factor Xa
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 488.55, ALogP 3.39, HBA 7, HBD 3, PSA 141.76, QED 0.36
Compound (SMILES): CC(C)CC(NC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: AMGLYGGFKSSJEU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 371.42, ALogP -0.32, HBA 5, HBD 4, PSA 155.66, QED 0.49
Compound (SMILES): CC(=N)N1CCC(Oc2ccc3c(c2)OCC(=O)N3Cc2cccc(-c3cccc(C(=N)N)c3)c2)CC1
InChIKey: PHDWMIRCMOIKBY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration to factor Xa
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 497.6, ALogP 4.4, HBA 5, HBD 3, PSA 115.73, QED 0.34
Compound (SMILES): CSCCC(NC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: HGLVJESFMQLCDS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 389.46, ALogP -0.61, HBA 6, HBD 4, PSA 155.66, QED 0.44
Compound (SMILES): NC(=O)CCC(NC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: NFUFLRSHWOMCHO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 329.33, ALogP -1.22, HBA 5, HBD 4, PSA 169.65, QED 0.49
Compound (SMILES): CC(O)C(NC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: NKLFJHRPBXXAIE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 302.31, ALogP -1.1, HBA 5, HBD 4, PSA 146.79, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCO)c2ccccc2CN(C)C/C=C/c2ccc(Cl)cc2)cc1
InChIKey: LLLQTDSSHZREGW-AATRIKPKSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 501.05, ALogP 4.68, HBA 5, HBD 1, PSA 70.08, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NC(CO)C(=O)O)cc1
InChIKey: VIELMLHCIMBZBG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 288.28, ALogP -1.49, HBA 5, HBD 4, PSA 146.79, QED 0.52
Compound (SMILES): NCC1c2ccccc2Oc2ccccc21
InChIKey: VYDDHEPARBFMGU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor expressed NIH3T3 cells using [3H]ketanserin
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 211.26, ALogP 2.88, HBA 2, HBD 1, PSA 35.25, QED 0.79
Compound (SMILES): CCCCC(NC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: ZVYQTNZOKQAWTN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 314.36, ALogP 0.71, HBA 4, HBD 3, PSA 126.56, QED 0.68
Compound (SMILES): CC(C)CC(NC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: ABJAWIURZINEPF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 314.36, ALogP 0.56, HBA 4, HBD 3, PSA 126.56, QED 0.71
Compound (SMILES): N=C(N)NCCCC(NC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: HHRWCHHWBFQVDE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 357.39, ALogP -1.22, HBA 5, HBD 6, PSA 188.46, QED 0.19
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)NCC(=O)O)cc1
InChIKey: BDKGVFLXBLQFEN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 372.36, ALogP -2.62, HBA 6, HBD 5, PSA 184.76, QED 0.33
Compound (SMILES): CN1CCN(CCCNC(=O)CCC2=C(CCC(=O)NCCCN3CCN(C)CC3)C(=O)c3c(O)cccc3C2=O)CC1
InChIKey: MTXSGFZTKANPBL-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 596.77, ALogP 1.14, HBA 9, HBD 3, PSA 125.53, QED 0.27
Compound (SMILES): CC(C)(C)C(NC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: VJHZXAQTLPWGDG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 314.36, ALogP 0.56, HBA 4, HBD 3, PSA 126.56, QED 0.75
Compound (SMILES): O=C(O)c1cnc2ccccc2n1
InChIKey: UPUZGXILYFKSGE-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 174.16, ALogP 1.33, HBA 3, HBD 1, PSA 63.08, QED 0.71
Compound (SMILES): O=C(O)CCCCCC1=C(CCCCCC(=O)O)C(=O)c2ccccc2C1=O
InChIKey: INOVTVXDRPCKHN-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 386.44, ALogP 4.43, HBA 4, HBD 2, PSA 108.74, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCC(=O)NC(Cc2ccccc2)C(=O)O)cc1
InChIKey: MOEQVUVKSBKREE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 405.43, ALogP -0.12, HBA 5, HBD 4, PSA 155.66, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCCC2C(=O)O)cc1
InChIKey: QCHKAZVPUNGJKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 298.32, ALogP 0.02, HBA 4, HBD 2, PSA 117.77, QED 0.82
Compound (SMILES): Nc1ccc(CC(NC(=O)c2ccc(S(N)(=O)=O)cc2)C(=O)O)cc1
InChIKey: ZMULAGGVQLDKFS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 363.39, ALogP 0.34, HBA 5, HBD 4, PSA 152.58, QED 0.54
Compound (SMILES): COc1ccccc1CN[C@@H]1C2CCN(CC2)[C@@H]1Cc1ccccc1
InChIKey: JTNZAZWXIUSVNY-IFMALSPDSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Binding affinity towards Tachykinin receptor 1 binding in guinea pig cerebral cortex membranes was determined using [3H]SP as the radioligand
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 336.48, ALogP 3.49, HBA 3, HBD 1, PSA 24.5, QED 0.87
Compound (SMILES): CC1=C(CCC(=O)O)C(=O)c2c(O)cccc2C1=O
InChIKey: NXZAUINGPRFZPU-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 260.24, ALogP 1.95, HBA 4, HBD 2, PSA 91.67, QED 0.87
Compound (SMILES): CC1=C(CCCC(=O)NCCCN2CCN(C)CC2)C(=O)c2c(O)cccc2C1=O
InChIKey: GKDLJVRCITXMSH-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 413.52, ALogP 2.01, HBA 6, HBD 2, PSA 89.95, QED 0.63
Compound (SMILES): CS(=O)(=O)N(Cc1ccc2ccc(C(=N)N)cc2c1)c1ccc(C(=O)N2CCC[C@@H]2C(N)=O)cc1
InChIKey: FNDPANPRUZFNOG-JOCHJYFZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration to factor Xa
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 493.59, ALogP 2.18, HBA 5, HBD 3, PSA 150.65, QED 0.34
Compound (SMILES): O=C1c2cccc3cccc(c23)N1CCCCN1CC=C(c2ccccc2)CC1
InChIKey: SUSVUGPITAYKEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity towards 5-hydroxytryptamine receptor 7 on rat hypothalamus membranes using [3H]5-CT as radioligand.
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 382.51, ALogP 5.37, HBA 2, HBD 0, PSA 23.55, QED 0.54
Compound (SMILES): Nc1ccccc1Nc1ccc(C(=O)c2ccccc2Br)cc1
InChIKey: MSGGRRJXKDUMOF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity determined against human mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 367.25, ALogP 5.01, HBA 3, HBD 2, PSA 55.12, QED 0.5
Compound (SMILES): CCC(C)C(NC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: JTOABWUYFZUJLX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 371.42, ALogP -0.32, HBA 5, HBD 4, PSA 155.66, QED 0.49
Compound (SMILES): CC(C)(C)C(NC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: UOZGXSNYEHVSBK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 371.42, ALogP -0.32, HBA 5, HBD 4, PSA 155.66, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: QZEVTOIQUDQNAS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 330.32, ALogP -0.62, HBA 5, HBD 4, PSA 163.86, QED 0.52
Compound (SMILES): COc1ccccc1CN[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1
InChIKey: FLNYLINBEZROPL-VSGBNLITSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards Tachykinin receptor 1 in human IM-9 cells using [3H]-substance P as ligand
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 412.58, ALogP 5.08, HBA 3, HBD 1, PSA 24.5, QED 0.59
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(/C=C/CI)c1=O
InChIKey: AWIABVJVRSUEBQ-BJMVGYQFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CPX from Adenosine A1 receptor of bovine brain cerebral cortex membranes
Measurement: Ki = 0.237 nM (pChEMBL 9.619999885559082)
Descriptors: MW 428.27, ALogP 2.86, HBA 5, HBD 1, PSA 72.68, QED 0.59
Compound (SMILES): C=C(c1ccccc1C)c1ccc(Nc2ccccc2N)cc1Cl
InChIKey: INHFBGJAGMGYSQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity determined against human mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 334.85, ALogP 6.04, HBA 2, HBD 2, PSA 38.05, QED 0.57
Compound (SMILES): O=C(c1ccccc1)c1ccc(Nc2ccccc2)cc1
InChIKey: XCTLHQGUEQKAQS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity determined against human mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 273.34, ALogP 4.66, HBA 2, HBD 1, PSA 29.1, QED 0.7
Compound (SMILES): CC1=C(CCC(=O)NCCCN2CCN(C)CC2)C(=O)c2ccccc2C1=O
InChIKey: AKKRRGPSZXUACB-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 383.49, ALogP 1.92, HBA 5, HBD 1, PSA 69.72, QED 0.73
Compound (SMILES): CC(C)C(NC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: YDBPGLRNWGSMCO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 300.34, ALogP 0.17, HBA 4, HBD 3, PSA 126.56, QED 0.71
Compound (SMILES): CN1CCC(=C2c3ccccc3Cc3ccccc32)CC1
InChIKey: ZOARGTMABFXNDY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor expressed NIH3T3 cells using [3H]ketanserin
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 275.39, ALogP 4.12, HBA 1, HBD 0, PSA 3.24, QED 0.6
Compound (SMILES): C[C@]1(CCF)CC=C2C(CCC3[C@](C)(C(=O)F)CCC[C@@]23C)C1
InChIKey: KEHIUHIQIPZQRY-IAJRKJRPSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against Prostaglandin G/H synthase 1 from rabbit renal microsomes
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 324.46, ALogP 5.79, HBA 1, HBD 0, PSA 17.07, QED 0.47
Compound (SMILES): CC1=C(CCCC(=O)NCCCN2CCN(C)CC2)C(=O)c2ccccc2C1=O
InChIKey: XZMGYNOARMDSOY-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 397.52, ALogP 2.31, HBA 5, HBD 1, PSA 69.72, QED 0.68
Compound (SMILES): CC(=C1CCN(C)CC1)c1ccccc1
InChIKey: AHNSVACBRVELJS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor from rat forebrain using [3H]ketanserin as radioligand
Measurement: Ki = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 201.31, ALogP 3.19, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): CN1CCC(=C2c3ccccc3-c3ccccc32)CC1
InChIKey: SAPQBYOLPXMHJL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETD7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTS6
Assay: Inhibition of recombinant SET7/9 (unknown origin) using biotinylated histone H3-derived peptide/SAM as substrate after 60 mins by AlphaLISA assay
Measurement: IC50 = 41500 nM (pChEMBL 4.380000114440918)
Descriptors: MW 261.37, ALogP 4.19, HBA 1, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): CCCn1c(=O)n(CC(C)F)c(=O)c2[nH]c(C3CCCC3)nc21
InChIKey: CUKFVHUCWRAPGZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CPX from Adenosine A1 receptor of bovine brain cerebral cortex membranes
Measurement: Ki = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 322.38, ALogP 2.31, HBA 5, HBD 1, PSA 72.68, QED 0.92
Compound (SMILES): Cc1ccccc1Nc1ccc(C(=O)c2ccccc2C)c(Cl)c1
InChIKey: LUZARSGELRSGPD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity determined against human mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 335.83, ALogP 5.93, HBA 2, HBD 1, PSA 29.1, QED 0.6
Compound (SMILES): Nc1ccccc1Nc1ccc(C(=O)c2ccccc2)c(Cl)c1
InChIKey: ITHPNVNBELRBSK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity determined against human mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 322.8, ALogP 4.9, HBA 3, HBD 2, PSA 55.12, QED 0.53
Compound (SMILES): CS(=O)(=O)N(Cc1ccc2ccc(C(=N)N)cc2c1)c1ccc(C(=O)N2CCCC2)cc1
InChIKey: KXVRSHZACRXESJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration to factor Xa
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 450.56, ALogP 3.33, HBA 4, HBD 2, PSA 107.56, QED 0.44
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)C(=O)N[C@H](CO)Cc1ccccc1
InChIKey: NYMRMIFFAHHBIN-UHRJKHEESA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type A receptor in the rat pancreas.
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 529.68, ALogP 4.88, HBA 4, HBD 4, PSA 103.45, QED 0.32
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(N(Cc3cc(C)nn3-c3cccc(C(=N)N)c3)S(C)(=O)=O)cc2)CC1
InChIKey: FIVLNKNLIFYQSP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration to factor Xa
Measurement: IC50 = 6920 nM (pChEMBL 5.159999847412109)
Descriptors: MW 523.66, ALogP 3.27, HBA 7, HBD 3, PSA 141.39, QED 0.31
Compound (SMILES): C[C@@H](NCC(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: KWVWNDUVOWLFFV-RQJHMYQMSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 244.25, ALogP -0.88, HBA 4, HBD 3, PSA 106.94, QED 0.58
Compound (SMILES): Cc1ccccc1CN[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1
InChIKey: KHWRHXNNDGPGGG-VSGBNLITSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Binding affinity towards Tachykinin receptor 1 binding in guinea pig cerebral cortex membranes was determined using [3H]SP as the radioligand
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 396.58, ALogP 5.38, HBA 2, HBD 1, PSA 15.27, QED 0.6
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(N(Cc3ccccc3-c3ccc(C(=N)N)cc3)S(C)(=O)=O)cc2)CC1
InChIKey: JHTUMDZXPBZMDQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration to factor Xa
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.67, ALogP 4.44, HBA 5, HBD 3, PSA 123.57, QED 0.3
Compound (SMILES): CN1CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIKey: PPACNRLZTRXGPJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETD7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTS6
Assay: Inhibition of recombinant SET7/9 (unknown origin) using biotinylated histone H3-derived peptide/SAM as substrate after 60 mins by AlphaLISA assay
Measurement: IC50 = 94600 nM (pChEMBL 4.019999980926514)
Descriptors: MW 263.38, ALogP 4.21, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CN1CCC(=C2c3ccccc3CCc3ccccc32)CC1
InChIKey: BCTLPBWGLJDKHE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETD7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTS6
Assay: Inhibition of recombinant SET7/9 (unknown origin) using biotinylated histone H3-derived peptide/SAM as substrate after 60 mins by AlphaLISA assay
Measurement: IC50 = 59100 nM (pChEMBL 4.230000019073486)
Descriptors: MW 289.42, ALogP 4.31, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): Cc1ccccc1Cc1ccc(Nc2ccc(F)cc2N)cc1Cl
InChIKey: VXFCAQKZFNIUOJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity determined against human mitogen-activated protein kinase p38 alpha
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.83, ALogP 5.7, HBA 2, HBD 2, PSA 38.05, QED 0.6
Compound (SMILES): CN1CCN(C(=O)CCC2=C(CCC(=O)N3CCN(C)CC3)C(=O)c3c(O)cccc3C2=O)CC1
InChIKey: SMHFLHWDDIGZID-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 482.58, ALogP 1.18, HBA 7, HBD 1, PSA 101.47, QED 0.65
Compound (SMILES): CC1=C(CCCC(=O)N2CCN(C)CC2)C(=O)c2c(O)cccc2C1=O
InChIKey: BSCGAIKELVASTO-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 356.42, ALogP 2.03, HBA 5, HBD 1, PSA 77.92, QED 0.89
Compound (SMILES): Cc1cc(F)ccc1Nc1ccc(C(=O)c2ccccc2C)c(Cl)c1
InChIKey: QIBLVZMAUUVSMB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity determined against human mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 353.82, ALogP 6.07, HBA 2, HBD 1, PSA 29.1, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)c3cccc4cccc2c34)CC1
InChIKey: KKWLAMDBMSSPBI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity towards 5-hydroxytryptamine receptor 7 on rat hypothalamus membranes using [3H]5-CT as radioligand.
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 401.51, ALogP 4.02, HBA 4, HBD 0, PSA 36.02, QED 0.63
Compound (SMILES): Clc1ccccc1CCCN[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1
InChIKey: RGXKBMFDOAFNBV-FQLXRVMXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Binding affinity towards Tachykinin receptor 1 binding in guinea pig cerebral cortex membranes was determined using [3H]SP as the radioligand
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 445.05, ALogP 6.16, HBA 2, HBD 1, PSA 15.27, QED 0.42
Compound (SMILES): Clc1ccccc1CCN[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1
InChIKey: LKTXZRZNGUFCKQ-VSGBNLITSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Binding affinity towards Tachykinin receptor 1 binding in guinea pig cerebral cortex membranes was determined using [3H]SP as the radioligand
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 431.02, ALogP 5.77, HBA 2, HBD 1, PSA 15.27, QED 0.51
Compound (SMILES): c1ccc(CN[C@@H]2C3CCN(CC3)[C@@H]2C(c2ccccc2)c2ccccc2)cc1
InChIKey: SVHVLAGNGAWUQU-KAYWLYCHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Binding affinity towards Tachykinin receptor 1 binding in guinea pig cerebral cortex membranes was determined using [3H]SP as the radioligand
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 382.55, ALogP 5.07, HBA 2, HBD 1, PSA 15.27, QED 0.64
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(N(Cc3cc(-c4cccc(C(=N)N)c4)no3)S(C)(=O)=O)cc2)CC1
InChIKey: UXZHSOPGBUGSOZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration to factor Xa
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 510.62, ALogP 3.43, HBA 7, HBD 3, PSA 149.6, QED 0.31
Compound (SMILES): Fc1ccccc1CN[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1
InChIKey: AWHGFLZRMMYOLB-KAYWLYCHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Binding affinity towards Tachykinin receptor 1 binding in guinea pig cerebral cortex membranes was determined using [3H]SP as the radioligand
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 400.54, ALogP 5.21, HBA 2, HBD 1, PSA 15.27, QED 0.61
Compound (SMILES): CC1=C(CCC(=O)N2CCN(C)CC2)C(=O)c2c(O)cccc2C1=O
InChIKey: LIQSWRDITGCYEM-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 342.39, ALogP 1.64, HBA 5, HBD 1, PSA 77.92, QED 0.9
Compound (SMILES): CC1=C(CCC(=O)N2CCN(C)CC2)C(=O)c2ccccc2C1=O
InChIKey: YATACEGRGLMIPR-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 326.4, ALogP 1.94, HBA 4, HBD 0, PSA 57.69, QED 0.85
Compound (SMILES): CN1CCC(=C2c3ccccc3Oc3ccccc32)CC1
InChIKey: CSKMXVOVYIXALX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor from rat forebrain using [3H]ketanserin as radioligand
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 277.37, ALogP 4.32, HBA 2, HBD 0, PSA 12.47, QED 0.61
Compound (SMILES): CN1CCC(=C2c3ccccc3Sc3ccccc32)CC1
InChIKey: NZLVRVYNQYGMAB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETD7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTS6
Assay: Inhibition of recombinant SET7/9 (unknown origin) using biotinylated histone H3-derived peptide/SAM as substrate after 60 mins by AlphaLISA assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 293.43, ALogP 4.68, HBA 2, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): Cc1ccccc1C(=O)c1ccc(Nc2ccccc2N)cc1
InChIKey: SIOLNXSDRQRYLQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity determined against human mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 302.38, ALogP 4.55, HBA 3, HBD 2, PSA 55.12, QED 0.55