lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#CCN1C(=O)C(CC(=O)NO)Sc2ccccc21
InChIKey: DUGUZRBITYVBPY-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus Mu50
UniProt: P68825
Assay: Inhibitory activity towards Ni-peptide deformylase of Staphylococcus aureus
Measurement: IC50 = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 277.31, ALogP 0.91, HBA 5, HBD 2, PSA 93.43, QED 0.49
Compound (SMILES): C[C@@H](c1ccccc1)[C@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: NJEGUEXVKDRURH-DCPHZVHLSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibition of neutral endopeptidase (NEP) isolated from rabbit kidney
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 396.51, ALogP 3.63, HBA 3, HBD 4, PSA 82.19, QED 0.44
Compound (SMILES): CC(=O)Nc1cc(C(C)(C)C)c(SC2=C(O)OC(CCc3ccccc3)(C(C)C)CC2=O)cc1C
InChIKey: OFSWLLKBVIAGNH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro binding affinity against HIV protease at pH 6.2.
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 495.69, ALogP 7.09, HBA 5, HBD 2, PSA 75.63, QED 0.43
Compound (SMILES): O=C(O)CC[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)Nc1nc(CC(=O)O)cs1
InChIKey: OGPBYZWYDYTJKK-SFHVURJKSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vitro inhibition of Neutral Endopeptidase
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 438.51, ALogP 4.1, HBA 5, HBD 3, PSA 116.59, QED 0.44
Compound (SMILES): O=C1NC(CCN2CCN(c3ccc4ccccc4c3)CC2)c2ccccc21
InChIKey: GNYXSGLNCOUDJV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 371.48, ALogP 3.84, HBA 3, HBD 1, PSA 35.58, QED 0.76
Compound (SMILES): Cc1ccc(N2CCN(CC[C@@H]3NC(=O)c4ccccc43)CC2)cc1C
InChIKey: WQEPZBNLBWDIRZ-NRFANRHFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 5882 nM (pChEMBL 5.230000019073486)
Descriptors: MW 349.48, ALogP 3.3, HBA 3, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): O=C(O)C(Cc1cccc(-c2ccccc2)c1)NCP(=O)(O)O
InChIKey: PNYOBMQZMAVTGO-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 335.3, ALogP 2.07, HBA 3, HBD 4, PSA 106.86, QED 0.58
Compound (SMILES): CC(c1ccc2ccccc2c1)C(CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: HJQAHFSQODKSPR-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibition of neutral endopeptidase (NEP) isolated from rabbit kidney
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 446.57, ALogP 4.78, HBA 3, HBD 4, PSA 82.19, QED 0.29
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1NC(=O)c1ccccn1
InChIKey: FOUHEJAAKYFIAE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro binding affinity against HIV protease at pH 6.2.
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 574.74, ALogP 7.48, HBA 7, HBD 3, PSA 108.75, QED 0.26
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1NC(=O)c1ccc(C(F)(F)F)cc1
InChIKey: ZCHZSUAVVGAYEY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro binding affinity against HIV protease at pH 6.2.
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 641.75, ALogP 9.11, HBA 6, HBD 3, PSA 95.86, QED 0.23
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1NC(=O)c1cccc(C#N)c1
InChIKey: ZHXRYDAPXSYNOD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro binding affinity against HIV protease at pH 6.2.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 598.77, ALogP 7.96, HBA 7, HBD 3, PSA 119.65, QED 0.24
Compound (SMILES): Oc1nc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc2o1
InChIKey: ZWSBCAMYZMCUFX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]NPA from rat brain Dopamine receptor D2
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 380.47, ALogP 3.51, HBA 7, HBD 1, PSA 65.63, QED 0.58
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: ZFZPJDFBJFHYIV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 receptor of rat corpus striatal tissue with [3H]spiperone
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 440.61, ALogP 3.91, HBA 6, HBD 0, PSA 56.75, QED 0.5
Compound (SMILES): COCCN1C(=O)C(CC(=O)NO)Sc2ccccc21
InChIKey: OFOKZPXQVSKVGW-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus Mu50
UniProt: P68825
Assay: Inhibitory activity towards Ni-peptide deformylase of Staphylococcus aureus
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 296.35, ALogP 1.04, HBA 5, HBD 2, PSA 78.87, QED 0.63
Compound (SMILES): C[C@@H](c1ccccc1)[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: NJEGUEXVKDRURH-QMIHWGKISA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibition of neutral endopeptidase (NEP) isolated from rabbit kidney
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 396.51, ALogP 3.63, HBA 3, HBD 4, PSA 82.19, QED 0.44
Compound (SMILES): CCCCc1ncc(CO)n1Cc1cccc2c1ccn2-c1ccccc1C(=O)[O-].[Li+]
InChIKey: VJGGAQTYVMEERI-UHFFFAOYSA-M
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for Angiotensin II receptor, type 1 determined using [125I]- labeled [Sar1,Ile8] angiotensin II in rat adrenocortical membranes
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 403.48, ALogP 4.41, HBA 5, HBD 2, PSA 80.28, QED 0.46
Compound (SMILES): O=C(O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CS)C1CCc2ccccc21
InChIKey: AXECOZSOSVNVEZ-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibition of Neutral endopeptidase.
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 408.52, ALogP 3.56, HBA 3, HBD 4, PSA 82.19, QED 0.45
Compound (SMILES): CS[C@H]1CC(C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)N(C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C1
InChIKey: OCMWWQQXGMTNQL-KOCHTHTNSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards Cholecystokinin type A receptor by displacement of [125I]BH-CCK-8 from rat pancreatic acini
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 608.72, ALogP 0.54, HBA 7, HBD 6, PSA 200.71, QED 0.16
Compound (SMILES): N#C/C(=C(/N)Sc1ccccc1N)c1cccc(C(O)c2cccc3ccccc23)c1
InChIKey: SRSMMXNTIGLKAU-XTCLZLMSSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory potency against mitogen activated protein kinase kinase 1
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 423.54, ALogP 5.45, HBA 5, HBD 3, PSA 96.06, QED 0.23
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)NO)cnc3cc(Br)ccc23)cc1
InChIKey: DCWUWJBJOHDJGB-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease 1 (MMP-1).
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 542.41, ALogP 4.52, HBA 6, HBD 2, PSA 108.83, QED 0.26
Compound (SMILES): O=C(CC1Sc2ccccc2N(CCC2OCCO2)C1=O)NO
InChIKey: BVLDZANUDHSBSW-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus Mu50
UniProt: P68825
Assay: Inhibitory activity towards Ni-peptide deformylase of Staphylococcus aureus
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 338.39, ALogP 1.15, HBA 6, HBD 2, PSA 88.1, QED 0.62
Compound (SMILES): O=C(CC1Sc2ccccc2N(CCc2ccccc2)C1=O)NO
InChIKey: QNLDSNPNBSQVPS-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus Mu50
UniProt: P68825
Assay: Inhibitory activity towards Ni-peptide deformylase of Staphylococcus aureus
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 342.42, ALogP 2.63, HBA 4, HBD 2, PSA 69.64, QED 0.65
Compound (SMILES): O=C(O)c1ccc(O)c(O)c1
InChIKey: YQUVCSBJEUQKSH-UHFFFAOYSA-N
Target: 3-dehydroquinate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07639
Assay: Inhibition constant for binding to Co2+ form of 3-dehydroquinate synthase (DHQ) purified from Escherichia coli
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 154.12, ALogP 0.8, HBA 3, HBD 3, PSA 77.76, QED 0.52
Compound (SMILES): O=C(O)c1cc(O)c(O)c(CCP(=O)(O)O)c1
InChIKey: RPEHOQPIOJRIRA-UHFFFAOYSA-N
Target: 3-dehydroquinate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07639
Assay: Inhibition constant for binding to Co2+ form of 3-dehydroquinate synthase (DHQ) purified from Escherichia coli
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 262.15, ALogP 0.52, HBA 4, HBD 5, PSA 135.29, QED 0.39
Compound (SMILES): CCS[C@@H]1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HCXMHVNDWSXYKX-AFBVCZJXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards Cholecystokinin type A receptor by displacement of [125I]BH-CCK-8 from rat pancreatic acini
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 664.79, ALogP 1.11, HBA 7, HBD 6, PSA 203.79, QED 0.14
Compound (SMILES): CCCN(CCC)[C@@H]1C[C@H]1c1cccs1
InChIKey: HKWCDGQNESCBNT-VXGBXAGGSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity of compound towards 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand; range=12-14
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 223.38, ALogP 3.73, HBA 2, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): CCCN(CCC)[C@@H]1C[C@H]1c1ccccc1OC
InChIKey: NHIZHIQMHLZUQZ-LSDHHAIUSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity of compound towards 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand; range=16-20
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 247.38, ALogP 3.67, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): CCc1cccc2c(N(Cc3ccccc3)S(=O)(=O)c3ccc(OC)cc3)c(C(=O)NO)cnc12
InChIKey: OMMFNEZCURCLPN-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease 1 (MMP-1).
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 491.57, ALogP 4.32, HBA 6, HBD 2, PSA 108.83, QED 0.28
Compound (SMILES): C=Cc1cccc2c(N(C)S(=O)(=O)c3ccc(OC)cc3)c(C(=O)NO)cnc12
InChIKey: JXIIDVGEPSOIKK-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease 1 (MMP-1).
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 413.46, ALogP 2.83, HBA 6, HBD 2, PSA 108.83, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)cnc3c(Cc4ccccc4)cccc23)cc1
InChIKey: KGVROUUAKSRCEI-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease 1 (MMP-1).
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 554.63, ALogP 4.74, HBA 7, HBD 2, PSA 121.72, QED 0.2
Compound (SMILES): O=C(O)Cn1ccnc1NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)CC(COc1ccccc1)C(=O)O
InChIKey: HUYJKXLZHUFJSL-IKOFQBKESA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vitro inhibition of Neutral Endopeptidase
Measurement: IC50 = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 527.58, ALogP 4.6, HBA 6, HBD 3, PSA 130.75, QED 0.23
Compound (SMILES): O=C(O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CS)C1CCCc2ccccc21
InChIKey: NEVHGNNWXYABCA-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibition of neutral endopeptidase (NEP) isolated from rabbit kidney
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 422.55, ALogP 3.95, HBA 3, HBD 4, PSA 82.19, QED 0.44
Compound (SMILES): CS[C@H]1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ILPFXXPKWUDSBN-LFGITCQGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards Cholecystokinin type A receptor by displacement of [125I]BH-CCK-8 from rat pancreatic acini
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 650.76, ALogP 0.72, HBA 7, HBD 6, PSA 203.79, QED 0.15
Compound (SMILES): CCCS[C@@H]1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: CJJASUCBPBCZIK-UFEOFEBPSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards Cholecystokinin type A receptor by displacement of [125I]BH-CCK-8 from rat pancreatic acini
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 678.81, ALogP 1.5, HBA 7, HBD 6, PSA 203.79, QED 0.13
Compound (SMILES): CCCS[C@@H]1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: CJJASUCBPBCZIK-RKBVRRORSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards Cholecystokinin type A receptor by displacement of [125I]BH-CCK-8 from rat pancreatic acini
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 678.81, ALogP 1.5, HBA 7, HBD 6, PSA 203.79, QED 0.13
Compound (SMILES): CC(c1cccc2ccccc12)C(CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: VTSXTPMKHFFGTJ-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibition of neutral endopeptidase (NEP) isolated from rabbit kidney
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 446.57, ALogP 4.78, HBA 3, HBD 4, PSA 82.19, QED 0.29
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: BWQNSMPVLDMOJV-CQJMVLFOSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards Cholecystokinin type A receptor by displacement of [125I]BH-CCK-8 from rat pancreatic acini
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 604.66, ALogP 0.38, HBA 6, HBD 6, PSA 203.79, QED 0.16
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MVCICMZJXNZUCN-LJWNLINESA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards Cholecystokinin type A receptor by displacement of [125I]BH-CCK-8 from rat pancreatic acini
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 634.73, ALogP 1.26, HBA 6, HBD 6, PSA 203.79, QED 0.14
Compound (SMILES): CCS[C@H]1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HCXMHVNDWSXYKX-HSGWZQNQSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards Cholecystokinin type A receptor by displacement of [125I]BH-CCK-8 from rat pancreatic acini
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 664.79, ALogP 1.11, HBA 7, HBD 6, PSA 203.79, QED 0.14
Compound (SMILES): N#C/C(=C(/N)Sc1ccccc1N)c1cccc(C(O)c2ccc3ccccc3c2)c1
InChIKey: WIHOMMHYFAQSOS-XTCLZLMSSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory potency against mitogen activated protein kinase kinase 1
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 423.54, ALogP 5.45, HBA 5, HBD 3, PSA 96.06, QED 0.23
Compound (SMILES): CN(C(=O)c1cccc(/C(C#N)=C(\N)Sc2ccccc2N)c1)c1ccccc1
InChIKey: ZSTMTXFUHYZITM-ZBJSNUHESA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory potency against mitogen activated protein kinase kinase 1
Measurement: IC50 = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 400.51, ALogP 4.49, HBA 5, HBD 2, PSA 96.14, QED 0.37
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N(C)c2c(C(=O)NO)cnc3c2c(C)nn3C)cc1
InChIKey: KQYGUXCNMQFLRN-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease 1 (MMP-1).
Measurement: IC50 = 1922 nM (pChEMBL 5.71999979019165)
Descriptors: MW 447.52, ALogP 2.4, HBA 8, HBD 2, PSA 126.65, QED 0.31
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C=O)CCCN=C(N)N
InChIKey: JDXUSWQJCGTBLN-VAMGGRTRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Ability to inhibit Thrombin was evaluated by amidolytic method using fluorogenic or chromogenic substrates
Measurement: IC50 = 5440 nM (pChEMBL 5.260000228881836)
Descriptors: MW 502.62, ALogP 0.85, HBA 6, HBD 4, PSA 169.21, QED 0.15
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC=O)CCCN=C(N)N
InChIKey: RXOVUNCDSXLICR-PWRODBHTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Ability to inhibit Thrombin was evaluated by amidolytic method using fluorogenic or chromogenic substrates
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 516.64, ALogP 1.24, HBA 6, HBD 4, PSA 169.21, QED 0.14
Compound (SMILES): CC(=O)c1nccc(N2C[C@@H](C)N(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)n1
InChIKey: DLPMVUPWUJUTCG-MBNYWOFBSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: In vitro inhibition against human recombinant sorbitol dehydrogenase
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 356.43, ALogP 1.63, HBA 8, HBD 1, PSA 95.34, QED 0.83
Compound (SMILES): N#C/C(=C(/N)Sc1ccccc1N)c1cccc(C(O)c2cccc(C#N)c2)c1
InChIKey: PNGKHTXBXPGJKZ-FCDQGJHFSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory potency against mitogen activated protein kinase kinase 1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 398.49, ALogP 4.17, HBA 6, HBD 3, PSA 119.85, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)NO)cnc3c(C)cccc23)cc1
InChIKey: JFQFSHSHMHJPSW-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease 1 (MMP-1).
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 477.54, ALogP 4.07, HBA 6, HBD 2, PSA 108.83, QED 0.31
Compound (SMILES): O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CS)[C@H]1CCc2ccccc21
InChIKey: AXECOZSOSVNVEZ-ZJOUEHCJSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibition of neutral endopeptidase (NEP) isolated from rabbit kidney
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 408.52, ALogP 3.56, HBA 3, HBD 4, PSA 82.19, QED 0.45
Compound (SMILES): N#CC(c1ccc(Cl)cc1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl
InChIKey: ZSZFUDFOPOMEET-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of human PXR expressed in human HepG2 (DPX-2) cells after 24 hrs by luciferase reporter gene based luminescent analysis
Measurement: EC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 407.64, ALogP 3.54, HBA 5, HBD 1, PSA 91.54, QED 0.72
Compound (SMILES): CCCN(CCC)[C@H]1C[C@@H]1c1ccccc1OC
InChIKey: NHIZHIQMHLZUQZ-CABCVRRESA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35364
Assay: Inhibition of specific [3H]OH-DPAT binding at 5-hydroxytryptamine 1A receptor in rat hippocampal membranes
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 247.38, ALogP 3.67, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): CCCN(CCC)[C@H]1C[C@@H]1c1cccc(O)c1
InChIKey: SGAIAYHFAITRSL-CABCVRRESA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35364
Assay: Inhibition of specific [3H]OH-DPAT binding at 5-hydroxytryptamine 1A receptor in rat hippocampal membranes
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 233.35, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): CCCN(CCC)[C@@H]1C[C@H]1c1cccc(O)c1
InChIKey: SGAIAYHFAITRSL-LSDHHAIUSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity of compound towards 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand; range=240-760
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 233.35, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: JDXUSWQJCGTBLN-XUVXKRRUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Ability to inhibit Thrombin was evaluated by amidolytic method using fluorogenic or chromogenic substrates
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 502.62, ALogP 0.85, HBA 6, HBD 4, PSA 169.21, QED 0.15
Compound (SMILES): CCOc1ccc(Nc2cc3n(c(=O)n2)CCc2cc(OC)c(OC)cc2-3)cc1
InChIKey: IVYBHLHKXBSWKS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 393.44, ALogP 3.63, HBA 7, HBD 1, PSA 74.61, QED 0.69
Compound (SMILES): COc1ccc(CCc2ccc(C(=O)O)cc2)cc1Cc1cnc(N)nc1N
InChIKey: LUBRVLUNYNBWGR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory concentration against dihydrofolate reductace enzyme of Pneumocystis carinii
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 378.43, ALogP 2.72, HBA 6, HBD 3, PSA 124.35, QED 0.58
Compound (SMILES): COc1ccc(C#Cc2ccc(C(=O)O)cc2)cc1Cc1cnc(N)nc1N
InChIKey: PTAXYASOBQJNTL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory concentration against dihydrofolate reductace enzyme of Pneumocystis carinii
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 374.4, ALogP 2.34, HBA 6, HBD 3, PSA 124.35, QED 0.6
Compound (SMILES): N#C/C(=C(/N)Sc1ccc(N)cc1N)c1cccc(C(O)c2ccc(C#N)cc2)c1
InChIKey: PXQHOEYBQIQFFE-FCDQGJHFSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory potency against mitogen activated protein kinase kinase 1
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 413.51, ALogP 3.75, HBA 7, HBD 4, PSA 145.87, QED 0.28
Compound (SMILES): CCCN(CCC)C1CC1c1cccs1.O=C(O)C(=O)O
InChIKey: ULALIAGZLWMMQX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity of compound towards 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand; range=12-14
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 223.38, ALogP 3.73, HBA 2, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)[C@H]1CCCc2ccccc21
InChIKey: NEVHGNNWXYABCA-VWPQPMDRSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibition of neutral endopeptidase (NEP) isolated from rabbit kidney
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 422.55, ALogP 3.95, HBA 3, HBD 4, PSA 82.19, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)cnc3c2c(C)nn3-c2ccccc2)cc1
InChIKey: KWWNNPAPYSJGQH-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease 1 (MMP-1).
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 544.59, ALogP 3.65, HBA 9, HBD 2, PSA 139.54, QED 0.22
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccccc3)(c3ccccc3)CC2=O)c(C(C)(C)C)cc1N
InChIKey: KPWMSPNYRINKEG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro binding affinity against HIV protease at pH 6.2.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 487.67, ALogP 7.21, HBA 5, HBD 2, PSA 72.55, QED 0.36
Compound (SMILES): CCCN(CCC)[C@H]1C[C@@H]1c1ccccc1O
InChIKey: LARFBOKVMNMLSW-KGLIPLIRSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35364
Assay: Inhibition of specific [3H]OH-DPAT binding at 5-hydroxytryptamine 1A receptor in rat hippocampal membranes
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 233.35, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): COc1ccc(C#Cc2cccc(C(=O)O)c2)cc1Cc1cnc(N)nc1N
InChIKey: FDATUBLGQYKORE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory concentration against dihydrofolate reductace enzyme of Pneumocystis carinii
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 374.4, ALogP 2.34, HBA 6, HBD 3, PSA 124.35, QED 0.6
Compound (SMILES): N#C/C(=C(/N)Sc1ccccc1N)c1cccc(C(O)c2ccc(C#N)cc2)c1
InChIKey: NOQLUDGEWWSKIF-FCDQGJHFSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory potency against mitogen activated protein kinase kinase 1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 398.49, ALogP 4.17, HBA 6, HBD 3, PSA 119.85, QED 0.34
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(CS)[C@@H]1CCCc2ccccc21
InChIKey: NEVHGNNWXYABCA-OBIJOXKXSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibition of neutral endopeptidase (NEP) isolated from rabbit kidney
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 422.55, ALogP 3.95, HBA 3, HBD 4, PSA 82.19, QED 0.44
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccccc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1N
InChIKey: WNDDPKPZKRDDOP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Activity of potent nonpeptidic inhibitor against protease
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 453.65, ALogP 6.71, HBA 5, HBD 2, PSA 72.55, QED 0.48
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccc(N)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1N
InChIKey: NCBPMRLLQNPAHI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro binding affinity against HIV protease at pH 6.2.
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 468.66, ALogP 6.29, HBA 6, HBD 3, PSA 98.57, QED 0.43
Compound (SMILES): N#C/C(=C(/N)Sc1ccccc1N)c1ccccc1Oc1ccccc1
InChIKey: BQIIWHRUWNKCHZ-HEHNFIMWSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory potency against mitogen activated protein kinase kinase 1
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 359.45, ALogP 5, HBA 5, HBD 2, PSA 85.06, QED 0.38
Compound (SMILES): N#C/C(=C(/N)Sc1ccccc1N)c1cccc(C(=O)c2ccccc2)c1
InChIKey: BTTKVTKPCFKIHM-RELWKKBWSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory potency against mitogen activated protein kinase kinase 1
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 371.46, ALogP 4.44, HBA 5, HBD 2, PSA 92.9, QED 0.3
Compound (SMILES): CC(C)CCN1C(=O)C(CC(=O)NO)Sc2ccccc21
InChIKey: JGRZCAWQCVDBTJ-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus Mu50
UniProt: P68825
Assay: Inhibitory activity towards Ni-peptide deformylase of Staphylococcus aureus
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 308.4, ALogP 2.44, HBA 4, HBD 2, PSA 69.64, QED 0.65
Compound (SMILES): CN1C(=O)C(CC(=O)NO)Sc2ccccc21
InChIKey: HTOKZQYVLHRUDM-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus Mu50
UniProt: P68825
Assay: Inhibitory activity towards Ni-peptide deformylase of Staphylococcus aureus
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 252.29, ALogP 1.02, HBA 4, HBD 2, PSA 69.64, QED 0.61
Compound (SMILES): CCCN(CCC)[C@H]1C[C@@H]1c1cccs1
InChIKey: HKWCDGQNESCBNT-RYUDHWBXSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity of compound towards 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand; range=710-980
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 223.38, ALogP 3.73, HBA 2, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: XOGJUNSORVLOQY-JEQOYQROSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards Cholecystokinin type A receptor by displacement of [125I]BH-CCK-8 from rat pancreatic acini
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 592.65, ALogP 0.23, HBA 6, HBD 6, PSA 203.79, QED 0.15
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccc(O)cc3)(C3CCCCC3)CC2=O)c(C(C)(C)C)cc1N
InChIKey: FXUHPUWADIBFSH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro binding affinity against HIV protease at pH 6.2.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 509.71, ALogP 7.34, HBA 6, HBD 3, PSA 92.78, QED 0.35
Compound (SMILES): N#C/C(=C(/N)Sc1ccccc1N)c1cccc(C(O)(c2ccccc2)c2ccccc2)c1
InChIKey: GRXVERJBXWTLFS-SOYKGTTHSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory potency against mitogen activated protein kinase kinase 1
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 449.58, ALogP 5.5, HBA 5, HBD 3, PSA 96.06, QED 0.16
Compound (SMILES): CC(C)(O)c1cccc(/C(C#N)=C(\N)Sc2ccccc2N)c1
InChIKey: PNDNLQLFKNQAFW-SAPNQHFASA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory potency against mitogen activated protein kinase kinase 1
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 325.44, ALogP 3.44, HBA 5, HBD 3, PSA 96.06, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)cnc3c2cnn3-c2ccccc2)cc1
InChIKey: GTRSMAWFAMXNCF-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease 1 (MMP-1).
Measurement: IC50 = 913 nM (pChEMBL 6.039999961853027)
Descriptors: MW 530.57, ALogP 3.34, HBA 9, HBD 2, PSA 139.54, QED 0.23
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)cnc3c2c(C)nn3C)cc1
InChIKey: TVRLHUWRJSTBAB-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease 1 (MMP-1).
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 482.52, ALogP 2.19, HBA 9, HBD 2, PSA 139.54, QED 0.3
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N(C)c2c(C(=O)NO)cnc3c(OC)cccc23)cc1
InChIKey: DWBZTKJXPJGGSU-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease 1 (MMP-1).
Measurement: IC50 = 857 nM (pChEMBL 6.070000171661377)
Descriptors: MW 455.49, ALogP 2.59, HBA 7, HBD 2, PSA 118.06, QED 0.32
Compound (SMILES): N#C/C(=C(/N)Sc1ccccc1N)c1ccc(C(=O)c2ccccc2)cc1
InChIKey: BLYGTGXBTHZDMD-RELWKKBWSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory potency against mitogen activated protein kinase kinase 1
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 371.46, ALogP 4.44, HBA 5, HBD 2, PSA 92.9, QED 0.3
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)C3CC3)c2c1
InChIKey: HSOHROOUHRUSJR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 258.32, ALogP 2.25, HBA 2, HBD 2, PSA 54.12, QED 0.86
Compound (SMILES): COc1ccc2cccc(CCNC(=O)c3cc4ccccc4[nH]3)c2c1
InChIKey: VRWWBTBOWUNVQD-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 344.41, ALogP 4.3, HBA 2, HBD 2, PSA 54.12, QED 0.57
Compound (SMILES): O=C(O)CC1Sc2ccccc2NC1=O
InChIKey: QWXLTZQRYJBZQT-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus Mu50
UniProt: P68825
Assay: Inhibitory activity towards Ni-peptide deformylase of Staphylococcus aureus
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 223.25, ALogP 1.57, HBA 3, HBD 2, PSA 66.4, QED 0.8
Compound (SMILES): C[C@@H](c1ccc(-c2ccccc2)cc1)[C@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: CKIOTOMZKGPZHH-SQOVJYTMSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibition of neutral endopeptidase (NEP) isolated from rabbit kidney
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 472.61, ALogP 5.3, HBA 3, HBD 4, PSA 82.19, QED 0.25
Compound (SMILES): [N-]=[N+]=NCC1OC(OC2C(O)C(OC3OC(CN)C(O)C(O)C3N)C(N)CC2(N)CO)C(O)C(N)C1O
InChIKey: FKYSKRMRCYUGID-UHFFFAOYSA-N
Target: Acyl-protein thioesterase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70470
Assay: in vitro inhibitory activity against Lysosomal phospholipase A1 consisting of negatively charged liposomes and lysosomal extracts. p<0.05
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 538.56, ALogP -6.64, HBA 16, HBD 11, PSA 337.16, QED 0.08
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccc(O)cc3)(C3CCCC3)CC2=O)c(C(C)(C)C)cc1N
InChIKey: UCRBSVWDZRQGAS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro binding affinity against HIV protease at pH 6.2.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 495.69, ALogP 6.95, HBA 6, HBD 3, PSA 92.78, QED 0.38
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccc(O)cc3)(C3CC3)CC2=O)c(C(C)(C)C)cc1N
InChIKey: UEQSGAMFNRQLCK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro binding affinity against HIV protease at pH 6.2.
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 467.63, ALogP 6.17, HBA 6, HBD 3, PSA 92.78, QED 0.44
Compound (SMILES): CC(O)(c1ccccc1)c1cccc(/C(C#N)=C(\N)Sc2ccccc2N)c1
InChIKey: XCACMUUUJDXIGW-ZBJSNUHESA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory potency against mitogen activated protein kinase kinase 1
Measurement: IC50 = 682 nM (pChEMBL 6.170000076293945)
Descriptors: MW 387.51, ALogP 4.47, HBA 5, HBD 3, PSA 96.06, QED 0.34
Compound (SMILES): N#C/C(=C(/N)Sc1ccccc1N)c1cccc(C(O)Cc2ccccc2)c1
InChIKey: CYPLUVFABKJRCT-FCDQGJHFSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory potency against mitogen activated protein kinase kinase 1
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 387.51, ALogP 4.49, HBA 5, HBD 3, PSA 96.06, QED 0.33
Compound (SMILES): Cc1ccccc1-c1nc(-c2ccccc2)nc(N)c1CN
InChIKey: BCCBGRQUXTZXBP-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against Dipeptidylpeptidase IV mediated cleavage of Ala-Pro-7-amido-4-tri-fluoromethylcoumarin in a fluorogenic assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 290.37, ALogP 3.16, HBA 4, HBD 2, PSA 77.82, QED 0.78
Compound (SMILES): CC(C)(C)c1ccccc1Sc1c(O)cc(-c2ccccc2)oc1=O
InChIKey: XGPLSSMARBREMF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease at pH 4.7
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 352.46, ALogP 5.46, HBA 4, HBD 1, PSA 50.44, QED 0.68
Compound (SMILES): N#C/C(=C(/N)Sc1ccccc1N)c1cccc(C(O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIKey: YSNCPAJGYPDDEK-OQKWZONESA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory potency against mitogen activated protein kinase kinase 1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 463.48, ALogP 4.11, HBA 9, HBD 3, PSA 182.34, QED 0.15
Compound (SMILES): COc1ccc(CCCCCC(=O)O)cc1Cc1cnc(N)nc1N
InChIKey: LJRZTUYWOPFKKK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Dihydrohydrofolate reductase(DHFR) of Pneumocystis carinii
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 344.42, ALogP 2.43, HBA 6, HBD 3, PSA 124.35, QED 0.6
Compound (SMILES): COc1ccc(C#CCCCCC(=O)O)cc1Cc1cnc(N)nc1N
InChIKey: CIUYZEMTWPMSNU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Dihydrohydrofolate reductase(DHFR) of Pneumocystis carinii
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 354.41, ALogP 2.24, HBA 6, HBD 3, PSA 124.35, QED 0.51
Compound (SMILES): O=C1c2ccccc2C(=O)N1CNc1ccccc1
InChIKey: YQBGAGYLFPRNEM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 252.27, ALogP 2.35, HBA 3, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): NCc1c(N)nc(-c2cccc(F)c2)nc1-c1ccc(Cl)cc1Cl
InChIKey: FRMYNKOJRNMSQP-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against Dipeptidylpeptidase IV mediated cleavage of Ala-Pro-7-amido-4-tri-fluoromethylcoumarin in a fluorogenic assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 363.22, ALogP 4.3, HBA 4, HBD 2, PSA 77.82, QED 0.73
Compound (SMILES): NCc1c(N)nc(-c2ccccc2F)nc1-c1ccc(Cl)cc1Cl
InChIKey: RCYYITOQVYJJJX-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against Dipeptidylpeptidase IV mediated cleavage of Ala-Pro-7-amido-4-tri-fluoromethylcoumarin in a fluorogenic assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 363.22, ALogP 4.3, HBA 4, HBD 2, PSA 77.82, QED 0.73
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)NO)cnc3cc(C(F)(F)F)ccc23)cc1
InChIKey: RPOHBDSRTDJNFN-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease 1 (MMP-1).
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 531.51, ALogP 4.78, HBA 6, HBD 2, PSA 108.83, QED 0.26
Compound (SMILES): COc1cc(OC)cc(-c2nc(N)c(CN)c(-c3ccc(Cl)cc3Cl)n2)c1
InChIKey: RCJFINNFYUNFGH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against Dipeptidylpeptidase IV mediated cleavage of Ala-Pro-7-amido-4-tri-fluoromethylcoumarin in a fluorogenic assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 405.29, ALogP 4.18, HBA 6, HBD 2, PSA 96.28, QED 0.66
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1N
InChIKey: VNWVSPQAFZAGQN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro binding affinity against HIV protease at pH 6.2.
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 469.65, ALogP 6.42, HBA 6, HBD 3, PSA 92.78, QED 0.42
Compound (SMILES): C[C@@H](c1ccc(-c2ccccc2)cc1)[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: CKIOTOMZKGPZHH-FODJJAHYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibition of neutral endopeptidase (NEP) isolated from rabbit kidney
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 472.61, ALogP 5.3, HBA 3, HBD 4, PSA 82.19, QED 0.25
Compound (SMILES): C[C@H](c1ccccc1)[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: NJEGUEXVKDRURH-DJKXOVBDSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibition of neutral endopeptidase (NEP) isolated from rabbit kidney
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 396.51, ALogP 3.63, HBA 3, HBD 4, PSA 82.19, QED 0.44
Compound (SMILES): N#C/C(=C(/N)Sc1ccccc1N)c1cccc(C(O)c2ccc([N+](=O)[O-])cc2)c1
InChIKey: HUZLGHFSENSWAU-RELWKKBWSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory potency against mitogen activated protein kinase kinase 1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 418.48, ALogP 4.2, HBA 7, HBD 3, PSA 139.2, QED 0.18
Compound (SMILES): N#C/C(=C(/N)Sc1ccccc1O)c1cccc(C(O)c2cccc([N+](=O)[O-])c2)c1
InChIKey: KKYJAXXBPVYUBF-RELWKKBWSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory potency against mitogen activated protein kinase kinase 1
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 419.46, ALogP 4.33, HBA 7, HBD 3, PSA 133.41, QED 0.23
Compound (SMILES): N#C/C(=C(/N)Sc1ccccc1N)c1cccc(C(O)c2cccc([N+](=O)[O-])c2)c1
InChIKey: ODYQZTCQXFAHNO-RELWKKBWSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory potency against mitogen activated protein kinase kinase 1
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 418.48, ALogP 4.2, HBA 7, HBD 3, PSA 139.2, QED 0.18
Compound (SMILES): O=C(NC1CCN2CCCC12)c1ccccc1
InChIKey: GRPZIKODAMHEFJ-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Inhibition of [3H]GR-65630 binding to 5-hydroxytryptamine 3 receptor
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 230.31, ALogP 1.65, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): Cc1cc(SC2=C(O)O[C@](CCc3ccc(N)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO
InChIKey: OKUPGFDLSGBQRZ-NDEPHWFRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested in vitro for HIV protease (PR) binding affinity
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 483.67, ALogP 6.2, HBA 6, HBD 3, PSA 92.78, QED 0.41
Compound (SMILES): N#C/C(=C(/N)Sc1ccccc1N)c1cccc(C(O)c2cccc(F)c2)c1
InChIKey: LZNITGYIYIZNLQ-RELWKKBWSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory potency against mitogen activated protein kinase kinase 1
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 391.47, ALogP 4.43, HBA 5, HBD 3, PSA 96.06, QED 0.34
Compound (SMILES): C[n+]1ccc(C(O)c2cccc(/C(C#N)=C(\N)Sc3ccccc3N)c2)cc1.[I-]
InChIKey: VPGSSTHQMHDQAV-MLWJBJAVSA-M
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory potency against mitogen activated protein kinase kinase 1
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 389.5, ALogP 3.12, HBA 5, HBD 3, PSA 99.94, QED 0.27
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NC(CN1CCCC1)C(O)c1ccc2c(c1)OCCO2
InChIKey: BBTZZVJOQCCAOR-UHFFFAOYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibitory concentration against glucosylceramide synthase in MDCK cell line
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 516.77, ALogP 6.55, HBA 5, HBD 2, PSA 71.03, QED 0.2
Compound (SMILES): N#C/C(=C(/N)Sc1ccccc1N)c1cccc(C(O)c2ccsc2)c1
InChIKey: LRMZIIZKIYGYSJ-CAPFRKAQSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory potency against mitogen activated protein kinase kinase 1
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 379.51, ALogP 4.36, HBA 6, HBD 3, PSA 96.06, QED 0.35
Compound (SMILES): N#C/C(=C(/N)Sc1ccccc1N)c1cccc(C(O)c2ccoc2)c1
InChIKey: VHIMEGWBMFCINX-CAPFRKAQSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory potency against mitogen activated protein kinase kinase 1
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 363.44, ALogP 3.89, HBA 6, HBD 3, PSA 109.2, QED 0.36
Compound (SMILES): N#C/C(=C(/N)Sc1ccccc1N)c1cccc(C(O)c2ccco2)c1
InChIKey: HJKJQEYGHCSTQW-HMMYKYKNSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory potency against mitogen activated protein kinase kinase 1
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 363.44, ALogP 3.89, HBA 6, HBD 3, PSA 109.2, QED 0.36
Compound (SMILES): O=C(O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CS)C(c1ccccc1)c1ccccc1
InChIKey: RSRFAHTWPLPZSJ-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibition of neutral endopeptidase (NEP)
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 458.58, ALogP 4.66, HBA 3, HBD 4, PSA 82.19, QED 0.28
Compound (SMILES): Cc1cccc(C(O)c2cccc(/C(C#N)=C(\N)Sc3ccc(N)cc3)c2)c1
InChIKey: CJNSUWHHNMFCAP-XTQSDGFTSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory potency against mitogen activated protein kinase kinase 1
Measurement: IC50 = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 387.51, ALogP 4.6, HBA 5, HBD 3, PSA 96.06, QED 0.34
Compound (SMILES): Cc1cccc(C(O)c2cccc(/C(C#N)=C(\N)Sc3ccccc3N)c2)c1
InChIKey: SQDXEYXPUGIWGZ-FCDQGJHFSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory potency against mitogen activated protein kinase kinase 1
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 387.51, ALogP 4.6, HBA 5, HBD 3, PSA 96.06, QED 0.34