lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1ccc(C(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2ccc(-n3cccn3)cc2)cc1
InChIKey: ZDFSYAOXTZGFDT-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity against human glucagon receptor (h-GlucR) was determined
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 538.65, ALogP 5.34, HBA 5, HBD 3, PSA 113.32, QED 0.25
Compound (SMILES): C#CCN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C#N)cc1
InChIKey: MZDJMEWMEZJEBS-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: The compound was not tested for inhibition of L1210 Thymidylate synthase due to insolubility
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 329.36, ALogP 2.43, HBA 6, HBD 2, PSA 99.06, QED 0.71
Compound (SMILES): C#CCN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc([N+](=O)[O-])cc1
InChIKey: MNUZJESDLXCPRG-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: The compound was not tested for inhibition of L1210 Thymidylate synthase due to insolubility
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 349.35, ALogP 2.47, HBA 7, HBD 2, PSA 118.41, QED 0.41
Compound (SMILES): C#CCN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(S(=O)(=O)N(C)C)cc1
InChIKey: ZDBLFOYEZBGIPZ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: The compound was not tested for inhibition of L1210 Thymidylate synthase due to insolubility
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 411.49, ALogP 1.81, HBA 7, HBD 2, PSA 112.65, QED 0.59
Compound (SMILES): NCCCC[C@H]1NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: LIVJMKKGGBCAKD-XGUBFFRZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 617.69, ALogP -4.47, HBA 10, HBD 10, PSA 310.52, QED 0.06
Compound (SMILES): NCCCC[C@@H]1NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: LIVJMKKGGBCAKD-AJNGGQMLSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 617.69, ALogP -4.47, HBA 10, HBD 10, PSA 310.52, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(C)=O)C1c2ccccc2CCc2ccccc21)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: HRAQSWKGRRUBDJ-OMUAVVNCSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Inhibition of endothelin (ET-A) binding to porcine heart membranes 
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 950.15, ALogP 4.27, HBA 8, HBD 9, PSA 264.99, QED 0.05
Compound (SMILES): COc1ccc(Br)cc1-c1nc(CNC2CCN(Cc3ccccc3)CC2)cs1
InChIKey: PGWQCIREQLHHHR-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro displacement of [3H]- SCH 23390 from the dopamine receptor D1 of bovine striatal membrane
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 472.45, ALogP 5.34, HBA 5, HBD 1, PSA 37.39, QED 0.5
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(C)=O)C1c2ccccc2CCc2ccccc21)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: MWULUOJPYLSMQH-QLKYWYFCSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Antagonist activity against ET-A from porcine heart membranes
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 937.06, ALogP 1.71, HBA 9, HBD 10, PSA 308.08, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](NC(C)=O)C1c2ccccc2CCc2ccccc21)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: SMQBXMLRUJXXOQ-MCHMVVSZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Antagonist activity against ET-A from porcine heart membranes
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 951.09, ALogP 2.1, HBA 9, HBD 10, PSA 308.08, QED 0.05
Compound (SMILES): CC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)C1CCCN1C(=O)OCc1ccccc1
InChIKey: VRSUHJFYRRJBQO-ROFXEPAZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity was measured against Cathepsin K
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 375.38, ALogP 0.29, HBA 6, HBD 2, PSA 114.04, QED 0.56
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)[nH]n1
InChIKey: LFQDHLGCVXVXIC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38 alpha 2
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 327.22, ALogP 4.66, HBA 2, HBD 3, PSA 69.81, QED 0.75
Compound (SMILES): Cn1nc(C(C)(C)C)cc1NC(=O)Nc1cccc(-c2ccccc2)c1
InChIKey: NUHPZXWHNZOAKE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38 alpha 2
Measurement: IC50 = 797 nM (pChEMBL 6.099999904632568)
Descriptors: MW 348.45, ALogP 5.03, HBA 3, HBD 2, PSA 58.95, QED 0.7
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](NC(C)=O)C1c2ccccc2CCc2ccccc21)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: HTQIQEVLRNVBKN-MXDWFSFYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Antagonist activity against ET-A from porcine heart membranes
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 894.04, ALogP 2.85, HBA 8, HBD 9, PSA 264.99, QED 0.06
Compound (SMILES): O=c1oc2ccccc2c(O)c1-c1ccccc1
InChIKey: CBHMYFPBBDCWSY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.66
Compound (SMILES): CN(C)C(=O)n1cc(C(=O)[C@@H]2CSC(c3cccnc3)N2)c2ccccc21
InChIKey: CZRZQPDXGBNRCC-UCFFOFKASA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonist activity against platelet activating factor (PAF) receptor in rabbit platelet membranes using [3H]C18-PAF as radioligand
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 380.47, ALogP 3.15, HBA 6, HBD 1, PSA 67.23, QED 0.71
Compound (SMILES): c1cnc(N2CCN(Cc3cccc4c3oc3ccccc34)CC2)nc1
InChIKey: VXKQWPOVAUPAIV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to cloned human Dopamine receptor D4 expressed in CHO cells using [3H]spiperone
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 344.42, ALogP 3.7, HBA 5, HBD 0, PSA 45.4, QED 0.57
Compound (SMILES): c1cnc(N2CCN(Cc3cccc(-c4ccsc4)c3)CC2)nc1
InChIKey: RRLCBKCJYXFQHA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to cloned human Dopamine receptor D2 expressed in A9L cells by [3H]spiperone displacement.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 336.46, ALogP 3.53, HBA 5, HBD 0, PSA 32.26, QED 0.73
Compound (SMILES): COc1ccccc1-c1cccc(CN2CCN(c3ncccn3)CC2)c1
InChIKey: ZTGUCZSPLRNTRO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to cloned human Dopamine receptor D2 expressed in A9L cells by [3H]spiperone displacement.
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 360.46, ALogP 3.47, HBA 5, HBD 0, PSA 41.49, QED 0.7
Compound (SMILES): c1ccc2[nH]c(N3CCNCC3)nc2c1
InChIKey: NZXGDKLTTHIYTB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity against human 5-hydroxytryptamine 3A receptor
Measurement: Ki = 19.21 nM (pChEMBL 7.71999979019165)
Descriptors: MW 202.26, ALogP 0.97, HBA 3, HBD 2, PSA 43.95, QED 0.72
Compound (SMILES): Clc1cc2nc(N3CCNCC3)n(Cc3ccccc3)c2cc1Cl
InChIKey: XFUOIMWLAPSVGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro by displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor on rat cortical membrane
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 361.28, ALogP 3.8, HBA 4, HBD 1, PSA 33.09, QED 0.77
Compound (SMILES): Cc1cc2nc(N3CCNCC3)n(Cc3ccccc3)c2cc1C
InChIKey: HBJFQCBYCFIBOI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro by displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor on rat cortical membrane
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 320.44, ALogP 3.11, HBA 4, HBD 1, PSA 33.09, QED 0.8
Compound (SMILES): COc1cccc2nc(N3CCNCC3)n(Cc3ccccc3)c12
InChIKey: OEYYBTWYWCTDKU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro by displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor on rat cortical membrane
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 322.41, ALogP 2.5, HBA 5, HBD 1, PSA 42.32, QED 0.8
Compound (SMILES): CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc2oc(-c3ccccc3-c3nnn[nH]3)c(Br)c2c1
InChIKey: FIKYECRHLXONOX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [3H]-angiotensin 2 from angiotensin AT1 receptor
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 555.82, ALogP 5.98, HBA 7, HBD 2, PSA 122.72, QED 0.24
Compound (SMILES): O=c1c(Cl)ccc2n1CC1CNCC2C1
InChIKey: NBGMTBMAENFSAW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Effective concentration in KXalpha-3-beta-4R2 cells expressing rat nicotinic acetylcholine receptor alpha3-beta4 subunits
Measurement: EC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 224.69, ALogP 1.21, HBA 3, HBD 1, PSA 34.03, QED 0.72
Compound (SMILES): COc1ccc(Br)cc1-c1nc(CNC[C@@H]2CCN(Cc3ccccc3)C2)cs1
InChIKey: FYSSSSIVDTYBFD-SFHVURJKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro displacement of [3H]- SCH 23390 from the dopamine receptor D1 of bovine striatal membrane
Measurement: Ki = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 472.45, ALogP 5.19, HBA 5, HBD 1, PSA 37.39, QED 0.49
Compound (SMILES): NC(=O)CC[C@H]1NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: JPTRMWXSXVJLJS-RNJOBUHISA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 617.64, ALogP -5.33, HBA 10, HBD 10, PSA 327.59, QED 0.06
Compound (SMILES): CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1.[Cl-]
InChIKey: ZXJXZNDDNMQXFV-UHFFFAOYSA-M
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 372.54, ALogP 4.46, HBA 2, HBD 0, PSA 9.49, QED 0.73
Compound (SMILES): COc1ccc(Br)cc1-c1nc(CN[C@@H]2CCN(Cc3ccccc3)C2)co1
InChIKey: NPLOIWFMUHLKNW-GOSISDBHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro displacement of [3H]- SCH 23390 from the dopamine receptor D1 of bovine striatal membrane
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 442.36, ALogP 4.48, HBA 5, HBD 1, PSA 50.53, QED 0.59
Compound (SMILES): c1ccc(CN2CCC(NCc3csc(-c4ccccc4)n3)CC2)cc1
InChIKey: LDOTVWGSWWUMAW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro displacement of [3H]- SCH 23390 from the dopamine receptor D1 of bovine striatal membrane
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 363.53, ALogP 4.56, HBA 4, HBD 1, PSA 28.16, QED 0.7
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](NC(C)=O)C1c2ccccc2CCc2ccccc21)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: NJVMDCLFAUZLGO-AWLUNHMSSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Antagonist activity against ET-A from porcine heart membranes
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 936.12, ALogP 3.88, HBA 8, HBD 9, PSA 264.99, QED 0.05
Compound (SMILES): NCCC[C@H]1NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: BBQOZRDGEGTYPJ-CRWXNKLISA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 603.66, ALogP -4.86, HBA 10, HBD 10, PSA 310.52, QED 0.06
Compound (SMILES): NCCC[C@@H]1NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: BBQOZRDGEGTYPJ-XUXIUFHCSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 603.66, ALogP -4.86, HBA 10, HBD 10, PSA 310.52, QED 0.06
Compound (SMILES): NC(=O)CC[C@@H]1NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: JPTRMWXSXVJLJS-CYDGBPFRSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 617.64, ALogP -5.33, HBA 10, HBD 10, PSA 327.59, QED 0.06
Compound (SMILES): CC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)OCc1ccccc1
InChIKey: YYESFYZVWDKKFF-OLMMMNRUSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity was measured against Cathepsin K
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 403.44, ALogP 0.98, HBA 6, HBD 3, PSA 122.83, QED 0.48
Compound (SMILES): CC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)C1CCCCN1C(=O)OCc1ccccc1
InChIKey: PPZLXFVYHZKNSI-MLMRRJNNSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity was measured against Cathepsin K
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 389.41, ALogP 0.68, HBA 6, HBD 2, PSA 114.04, QED 0.57
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)no1
InChIKey: LPEKZMUSADNNSA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha 2 expressed in Escherichia coli.
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 328.2, ALogP 4.92, HBA 3, HBD 2, PSA 67.16, QED 0.82
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(CC(F)(F)F)n1
InChIKey: JGBWDBZICISBDK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38 alpha 2
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 409.24, ALogP 5.69, HBA 3, HBD 2, PSA 58.95, QED 0.68
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(CCC#N)n1
InChIKey: WAUQOOKJANWHDI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38 alpha 2
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 380.28, ALogP 5.05, HBA 4, HBD 2, PSA 82.74, QED 0.78
Compound (SMILES): COc1cc(NCc2ccc3ncnc(O)c3c2)cc(OC)c1OC
InChIKey: XLWZCTUBSRFWNF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Compound was tested for inhibition of Dihydrofolate reductase isolated from human lymphoblastoid cells (WI-L2)
Measurement: IC50  63300 nM (pChEMBL 4.198999881744385)
Descriptors: MW 341.37, ALogP 2.97, HBA 7, HBD 2, PSA 85.73, QED 0.71
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C(c2cccc3ccccc23)SC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: RUZPDEXRJNESMI-RBIKLVAFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 672.72, ALogP -1.86, HBA 9, HBD 10, PSA 282, QED 0.08
Compound (SMILES): c1cnc(N2CCN(Cc3cccc4c3sc3ccccc34)CC2)nc1
InChIKey: VIRBYLWMYCFXOH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-HT1A receptor in rat hippocampus by [3H]8-OH-DPAT displacement.
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 360.49, ALogP 4.17, HBA 5, HBD 0, PSA 32.26, QED 0.55
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CCNC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: KXTBADBGYGMUFO-SRVKXCTJSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 560.59, ALogP -4.37, HBA 9, HBD 10, PSA 282, QED 0.08
Compound (SMILES): COc1ccc(Br)cc1-c1nc(CNCC[C@@H]2CCN(Cc3ccccc3)C2)co1
InChIKey: PUTIADDALKYHRM-LJQANCHMSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro displacement of [3H]- SCH 23390 from the dopamine receptor D1 of bovine striatal membrane
Measurement: Ki = 8950 nM (pChEMBL 5.050000190734863)
Descriptors: MW 470.41, ALogP 5.11, HBA 5, HBD 1, PSA 50.53, QED 0.44
Compound (SMILES): CC(C)(C)c1ccc(C(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2ccc(-c3ccc(Cl)cc3Cl)cc2)cc1
InChIKey: DCXARCKEWAQLJB-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity against human glucagon receptor (h-GlucR) was determined
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 617.57, ALogP 8.13, HBA 3, HBD 3, PSA 95.5, QED 0.17
Compound (SMILES): Cc1ccc(N2CCN(C(=O)C(Cc3ccc(C(=O)NCCC(=O)O)cc3)c3ccc(C(C)(C)C)cc3)CC2)cc1
InChIKey: DBBGXKSTFWBLQK-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity against human glucagon receptor (h-GlucR) was determined
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 555.72, ALogP 5.17, HBA 4, HBD 2, PSA 89.95, QED 0.38
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: HBIADZKHMCJYMA-SLIJORJISA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of Fibrinogen binding to Fibrinogen receptor
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 652.69, ALogP -4.13, HBA 9, HBD 10, PSA 305.06, QED 0.05
Compound (SMILES): O=c1c(I)cc(I)c2n1CC1CNCC2C1
InChIKey: PZHBDNKGVXGCFL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Effective concentration in KXalpha-3-beta-4R2 cells expressing rat nicotinic acetylcholine receptor alpha3-beta4 subunits
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 442.04, ALogP 1.76, HBA 3, HBD 1, PSA 34.03, QED 0.62
Compound (SMILES): C#CCN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(N)=O)cc1
InChIKey: WONLVRBYHCSGMY-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: The compound was not tested for inhibition of L1210 Thymidylate synthase due to insolubility
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 347.38, ALogP 1.66, HBA 6, HBD 3, PSA 118.36, QED 0.6
Compound (SMILES): C#CCN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(F)cc1
InChIKey: PINQGXVGWCUYPZ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: The compound was not tested for inhibition of L1210 Thymidylate synthase due to insolubility
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 322.34, ALogP 2.7, HBA 5, HBD 2, PSA 75.27, QED 0.72
Compound (SMILES): CC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)[C@@H]1CCC[C@@H]1NC(=O)OCc1ccccc1
InChIKey: PGTPLAZJSHOGIU-FSZRXZPDSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity was measured against Cathepsin K
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 389.41, ALogP 0.59, HBA 6, HBD 3, PSA 122.83, QED 0.48
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)on1
InChIKey: AURAQYYVUVMTGJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha 2 expressed in Escherichia coli.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 328.2, ALogP 4.92, HBA 3, HBD 2, PSA 67.16, QED 0.82
Compound (SMILES): C#CCN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)C(F)(F)F)cc1
InChIKey: UQBNPHYDTWRKSA-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: The compound was not tested for inhibition of L1210 Thymidylate synthase due to insolubility
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 400.36, ALogP 3.3, HBA 6, HBD 2, PSA 92.34, QED 0.5
Compound (SMILES): CCCCCCC(C(C)O)n1ncnn1
InChIKey: ZQGUUEXJCPWYAQ-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: In vitro inhibition of adenosine deaminase isolated from calf intestine.
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 212.3, ALogP 1.57, HBA 5, HBD 1, PSA 63.83, QED 0.7
Compound (SMILES): CCCCCCC(C(C)O)n1cncn1
InChIKey: BKFJOEDXXGZDOD-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: In vitro inhibition of adenosine deaminase isolated from calf intestine.
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 211.31, ALogP 2.17, HBA 4, HBD 1, PSA 50.94, QED 0.7
Compound (SMILES): CCCCCCC(C(C)O)n1cnnc1
InChIKey: DXYLKUYBUZJUSZ-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: In vitro inhibition of adenosine deaminase isolated from calf intestine.
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 211.31, ALogP 2.17, HBA 4, HBD 1, PSA 50.94, QED 0.7
Compound (SMILES): CC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)C1(NC(=O)OCc2ccccc2)CCCCC1
InChIKey: DZHKQXPPMAFVCH-WBVHZDCISA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity was measured against Cathepsin K
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 403.44, ALogP 1.12, HBA 6, HBD 3, PSA 122.83, QED 0.48
Compound (SMILES): O=c1oc2c(-c3ccccc3)cccc2c(O)c1-c1ccccc1
InChIKey: KHZAWTVDPWVVBY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.34, ALogP 4.83, HBA 3, HBD 1, PSA 50.44, QED 0.54
Compound (SMILES): COc1ccc2nc(N3CCNCC3)n(Cc3ccccc3)c2c1
InChIKey: FWYSFXFCGNZNMX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro by displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor on rat cortical membrane
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 322.41, ALogP 2.5, HBA 5, HBD 1, PSA 42.32, QED 0.8
Compound (SMILES): CCn1nc(C)c2cc3c(C)nn(CC)c3cc21
InChIKey: QVHWUSWEOVUURJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: In vitro binding affinity to Adenosine A1 receptor of rat cerebral cortical membranes using 1 nM [3H]PIA
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 242.33, ALogP 3.04, HBA 4, HBD 0, PSA 35.64, QED 0.69
Compound (SMILES): Cc1nn(C)c2cc3c(cc12)c(C)nn3C
InChIKey: DFHAEVOWWZQRFK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: In vitro binding affinity to Adenosine A1 receptor of rat cerebral cortical membranes using 1 nM [3H]PIA
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 214.27, ALogP 2.08, HBA 4, HBD 0, PSA 35.64, QED 0.57
Compound (SMILES): Cc1n[nH]c2c([N+](=O)[O-])c3[nH]nc(C)c3cc12
InChIKey: SJGRLFUUACZQRA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: In vitro binding affinity to Adenosine A1 receptor of rat cerebral cortical membranes using 1 nM [3H]PIA
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 231.22, ALogP 1.96, HBA 4, HBD 2, PSA 100.5, QED 0.49
Compound (SMILES): O=C(NCCCNC(=O)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1
InChIKey: ORSDFVQUISPDOF-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Sus scrofa
UniProt: Q99028
Assay: In vitro inhibitory activity against Catechol-O-methyltransferase from porcine liver; Competitive mode of inhibition
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 346.34, ALogP 1.06, HBA 6, HBD 6, PSA 139.12, QED 0.34
Compound (SMILES): O=C(O)CCC/C=C1\C[C@H]2CC[C@H](/C=N/NC(=O)Nc3ccc(Cl)c(Cl)c3)[C@H]2C1
InChIKey: QXNRYEBZYAXVKN-CCJUOMDYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Ability to inhibit blood platelet aggregation of human platelet-rich plasma induced by TP-receptor agonist U 46619
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 438.36, ALogP 5.72, HBA 3, HBD 3, PSA 90.79, QED 0.22
Compound (SMILES): Cn1c(SSc2c(C(=O)Nc3ccccc3)c3cccnc3n2C)c(C(=O)Nc2ccccc2)c2cccnc21
InChIKey: HCTZFBVISJHBHE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine phosphorylation activity of the epidermal growth factor receptor (EGFR) tyrosine kinase from human A-431 carcinoma cell-shed membrane vesicles
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 564.7, ALogP 6.76, HBA 8, HBD 2, PSA 93.84, QED 0.21
Compound (SMILES): Cn1c(SSc2c(C(=O)Nc3ccccc3)c3cccc(O)c3n2C)c(C(=O)Nc2ccccc2)c2cccc(O)c21
InChIKey: DVIOTQVUWWUVNL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine phosphorylation activity of the epidermal growth factor receptor (EGFR) tyrosine kinase from human A-431 carcinoma cell-shed membrane vesicles
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 594.72, ALogP 7.39, HBA 8, HBD 4, PSA 108.52, QED 0.14
Compound (SMILES): O=C(O)CCC/C=C1\C[C@H]2C[C@@H](O)[C@H](/C=N/NC(=O)Nc3ccc(Cl)c(Cl)c3)[C@H]2C1
InChIKey: CEWRFQBBMGBXHH-MDJCMSKBSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Ability to inhibit blood platelet aggregation of human platelet-rich plasma induced by TP-receptor agonist U 46619
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 454.35, ALogP 4.69, HBA 4, HBD 4, PSA 111.02, QED 0.21
Compound (SMILES): O=C(O)COC/C=C1\C[C@H]2C[C@@H](O)[C@H](/C=N/NC(=O)Nc3cccc(Cl)c3)[C@H]2C1
InChIKey: IEPSHEPVZPHRKS-GFYQWSHISA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Ability to inhibit blood platelet aggregation of human platelet-rich plasma induced by TP-receptor agonist U 46619
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 421.88, ALogP 2.88, HBA 5, HBD 4, PSA 120.25, QED 0.23
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(-c2cccc(N)c2)n1
InChIKey: LDXAGTHPWDVZFU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38 alpha 2
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 418.33, ALogP 5.7, HBA 4, HBD 3, PSA 84.97, QED 0.48
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(-c2cccc([N+](=O)[O-])c2)n1
InChIKey: KXQRNZIJVGMDMI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38 alpha 2
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 448.31, ALogP 6.03, HBA 5, HBD 2, PSA 102.09, QED 0.38
Compound (SMILES): COc1ccc(Br)cc1-c1nc(CN(C)C[C@@H]2CCN(Cc3ccccc3)C2)co1
InChIKey: LJXKPIFQYYNLTO-IBGZPJMESA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro displacement of [3H]- SCH 23390 from the dopamine receptor D1 of bovine striatal membrane
Measurement: Ki = 5450 nM (pChEMBL 5.260000228881836)
Descriptors: MW 470.41, ALogP 5.07, HBA 5, HBD 0, PSA 41.74, QED 0.46
Compound (SMILES): COc1ccc(Br)cc1-c1nc(CNC[C@@H]2CCN(Cc3ccccc3)C2)c[nH]1
InChIKey: XWPFAYFZWMVJSL-SFHVURJKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro displacement of [3H]- SCH 23390 from the dopamine receptor D1 of bovine striatal membrane
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 455.4, ALogP 4.46, HBA 4, HBD 2, PSA 53.18, QED 0.53
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: HBIADZKHMCJYMA-VQWOUNGCSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 652.69, ALogP -4.13, HBA 9, HBD 10, PSA 305.06, QED 0.05
Compound (SMILES): CC(C)C[C@@H]1NC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: MAKSXVQDFNAIOP-BMZSTWQHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 618.67, ALogP -4.54, HBA 9, HBD 9, PSA 307.56, QED 0.05
Compound (SMILES): CC(C)[C@@H]1NC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: GPYDNKNVGLPQHE-BETHWKPISA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of Fibrinogen binding to Fibrinogen receptor
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 604.64, ALogP -4.93, HBA 9, HBD 9, PSA 307.56, QED 0.05
Compound (SMILES): NCCCC[C@@H]1NC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: LTIDGEKEJCQKNB-WQSJQMPZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of Fibrinogen binding to Fibrinogen receptor
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 633.68, ALogP -5.45, HBA 10, HBD 10, PSA 333.58, QED 0.04
Compound (SMILES): c1ccc(CN2CC[C@@H](CNCc3csc(-c4ccccc4)n3)C2)cc1
InChIKey: UIRIJSKPTMDRCG-IBGZPJMESA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro displacement of [3H]- SCH 23390 from the dopamine receptor D1 of bovine striatal membrane
Measurement: Ki = 8850 nM (pChEMBL 5.050000190734863)
Descriptors: MW 363.53, ALogP 4.42, HBA 4, HBD 1, PSA 28.16, QED 0.67
Compound (SMILES): NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: YJWSFRWGHUOKEX-KKUMJFAQSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 509.52, ALogP -3.04, HBA 8, HBD 9, PSA 272.55, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: VNNMTZFLPCRBMP-XSLAGTTESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 652.69, ALogP -3.44, HBA 10, HBD 11, PSA 302.23, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: PIVQYHTZYSKTOM-YRPNKDGESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 675.73, ALogP -2.66, HBA 9, HBD 11, PSA 297.79, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: PIVQYHTZYSKTOM-MUGJNUQGSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 675.73, ALogP -2.66, HBA 9, HBD 11, PSA 297.79, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](CO)NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: JTZFJPHPFSHXBE-YFKTTZPYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 576.59, ALogP -5.4, HBA 10, HBD 11, PSA 302.23, QED 0.07
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)Nc2cccc(Cl)c2Cl)s1
InChIKey: OCLWZPDADKFUMC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha 2 expressed in Escherichia coli.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 343.28, ALogP 6, HBA 2, HBD 2, PSA 41.13, QED 0.69
Compound (SMILES): C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1Br)c1cc(Br)ccc1N
InChIKey: DUGCWQBOAXHTLU-CIAFOILYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Concentration required for inhibition of Coagulation factor X
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 583.28, ALogP 5.45, HBA 4, HBD 3, PSA 115.28, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](NC(C)=O)C1c2ccccc2CCc2ccccc21)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: VBEUXIWTWJTWCN-DXCYWJGUSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Antagonist activity against ET-A from porcine heart membranes
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 968.19, ALogP 3.97, HBA 9, HBD 9, PSA 264.99, QED 0.05
Compound (SMILES): O=C(Nc1cc(C2CCC2)no1)Nc1cccc(Cl)c1Cl
InChIKey: BXXVKROPVWDGCX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha 2 expressed in Escherichia coli.
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 326.18, ALogP 4.89, HBA 3, HBD 2, PSA 67.16, QED 0.84
Compound (SMILES): CC(C)(C)Cc1cc(NC(=O)Nc2cccc(Cl)c2Cl)on1
InChIKey: KACJBPPRTAWEJJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha 2 expressed in Escherichia coli.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 342.23, ALogP 5.21, HBA 3, HBD 2, PSA 67.16, QED 0.8
Compound (SMILES): C#CCN(Cc1ccc2ncnc(O)c2c1)c1cc(OC)c(OC)c(OC)c1
InChIKey: LTWLIPOOXUTGEV-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: The compound was not tested for inhibition of L1210 Thymidylate synthase due to insolubility
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 379.42, ALogP 3, HBA 7, HBD 1, PSA 76.94, QED 0.63
Compound (SMILES): Oc1ccc2c(c1)nc(N1CCNCC1)n2Cc1ccccc1
InChIKey: GBIHCCAAGLOCEZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro by displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor on rat cortical membrane
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 308.38, ALogP 2.2, HBA 5, HBD 2, PSA 53.32, QED 0.78
Compound (SMILES): Cc1n[nH]c2c(C)c3[nH]nc(C)c3cc12
InChIKey: AIWFKMLZLPPKGA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: In vitro binding affinity to Adenosine A1 receptor of rat cerebral cortical membranes using 1 nM [3H]PIA
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 200.25, ALogP 2.36, HBA 2, HBD 2, PSA 57.36, QED 0.58
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)c(-c2ccccc2)s1
InChIKey: GDPHSKJEYFGMHV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38 alpha 2
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 419.38, ALogP 7.66, HBA 2, HBD 2, PSA 41.13, QED 0.45
Compound (SMILES): CC(C)C[C@H]1NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: ZVWYSDIQMZGYAI-XGUBFFRZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 602.67, ALogP -3.55, HBA 9, HBD 9, PSA 284.5, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: LUAGPVPPCBTVMI-XGUBFFRZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 626.65, ALogP -4.42, HBA 10, HBD 11, PSA 310.68, QED 0.07
Compound (SMILES): COc1ccc(Br)cc1-c1nc(CN2CCN(Cc3ccccc3)CC2)cs1
InChIKey: LDQRJOZTSIXFDZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro displacement of [3H]- SCH 23390 from the dopamine receptor D1 of bovine striatal membrane
Measurement: Ki = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 458.43, ALogP 4.9, HBA 5, HBD 0, PSA 28.6, QED 0.53
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: JTZFJPHPFSHXBE-BJDJZHNGSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 576.59, ALogP -5.4, HBA 10, HBD 11, PSA 302.23, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](NC(C)=O)C1c2ccccc2CCc2ccccc21)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: KVPBSIFWXKLCKB-KTUHFWJKSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Antagonist activity against ET-A from porcine heart membranes
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 952.08, ALogP 2.7, HBA 9, HBD 10, PSA 302.29, QED 0.05
Compound (SMILES): C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(N)c1
InChIKey: NBIRCESJGZJNRJ-KGENOOAVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Concentration required for inhibition of Coagulation factor X
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 425.49, ALogP 3.92, HBA 4, HBD 3, PSA 115.28, QED 0.42
Compound (SMILES): C/C(Cc1ccc(Br)cc1)=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1
InChIKey: GRPMPNMDSFDMKQ-PXLXIMEGSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Concentration required for inhibition of Coagulation factor X
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 503.39, ALogP 5.19, HBA 3, HBD 2, PSA 89.26, QED 0.45
Compound (SMILES): Oc1ccc(Br)cc1-c1nc(CN2CCN(c3ccccc3)CC2)co1
InChIKey: RXGOETNYBNUSSO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro displacement of [3H]- SCH 23390 from the dopamine receptor D1 of bovine striatal membrane
Measurement: Ki = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 414.3, ALogP 4.13, HBA 5, HBD 1, PSA 52.74, QED 0.7
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](NC(C)=O)C1c2ccccc2CCc2ccccc21)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: MRAIHNMXUJULQJ-OMUAVVNCSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Antagonist activity against ET-A from porcine heart membranes
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 965.16, ALogP 3.35, HBA 9, HBD 10, PSA 291.01, QED 0.04
Compound (SMILES): S=c1cccc2n1CC1CNCC2C1
InChIKey: SXRPRXJTRLBYNK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Effective concentration in KXalpha-3-beta-4R2 cells expressing rat nicotinic acetylcholine receptor alpha3-beta4 subunits
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 206.31, ALogP 1.92, HBA 3, HBD 1, PSA 16.96, QED 0.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(C)=O)C1c2ccccc2CCc2ccccc21)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: AACCBXJXNOWUHM-ZAKDVXCESA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Inhibition of endothelin (ET-A) binding to porcine heart membranes 
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 908.07, ALogP 3.24, HBA 8, HBD 9, PSA 264.99, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](NC(C)=O)C1c2ccccc2CCc2ccccc21)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: CEXDVGGVBCSCAX-BWDJFZLOSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Antagonist activity against ET-A from porcine heart membranes
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 974.13, ALogP 3.19, HBA 9, HBD 10, PSA 293.67, QED 0.05
Compound (SMILES): CC1(C)CC2(CC(C)(C)c3c(Br)c(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c(Br)c32)c2c(Br)c(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c(Br)c21.[K+].[K+].[K+].[K+]
InChIKey: BXKVOOSFZDZSNE-UHFFFAOYSA-J
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of 3'-processing (TC) in the presence of Mn2+ in vitro 
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 976.26, ALogP 5.11, HBA 12, HBD 4, PSA 254.4, QED 0.25
Compound (SMILES): CC1(C)CC2(CC(C)(C)c3cc(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])cc32)c2cc(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])cc21.[K+].[K+].[K+].[K+]
InChIKey: AQINOYIEBRTDSI-UHFFFAOYSA-J
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of 3'-processing (TC) in the presence of Mn2+ in vitro 
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 660.68, ALogP 2.06, HBA 12, HBD 4, PSA 254.4, QED 0.3
Compound (SMILES): NC(=O)[C@H](CCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: RTBQUUHGVSDMAI-NKUVHBIJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against mu-opioid receptor by using [3H]DAGO as radioligand in rat brain
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 1050.24
Compound (SMILES): O=C(O)CC/C=C1\C[C@H]2C[C@@H](O)[C@H](/C=N/NC(=O)Nc3ccccc3)[C@H]2C1
InChIKey: IWQCLWMWPCMOBY-OQLLJJNBSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Ability to inhibit blood platelet aggregation of human platelet-rich plasma induced by TP-receptor agonist U 46619
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 371.44, ALogP 2.99, HBA 4, HBD 4, PSA 111.02, QED 0.35
Compound (SMILES): O=c1ccc(Br)c2n1CC1CNCC2C1
InChIKey: QGUJDQNVLMZXLT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Change in membrane potential in K-177 cells expressing acetylcholine central neuronal receptor alpha4-beta2 subunits 
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 269.14, ALogP 1.32, HBA 3, HBD 1, PSA 34.03, QED 0.77
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(F)cc2)no1
InChIKey: UINWPTYDEZSPOL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha 2 expressed in Escherichia coli.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 277.3, ALogP 3.76, HBA 3, HBD 2, PSA 67.16, QED 0.88
Compound (SMILES): COc1ccc(Br)cc1-c1nc(CN2CCN(Cc3ccccc3)CC2)co1
InChIKey: LFIRWQIMSRISSM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro displacement of [3H]- SCH 23390 from the dopamine receptor D1 of bovine striatal membrane
Measurement: Ki = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 442.36, ALogP 4.43, HBA 5, HBD 0, PSA 41.74, QED 0.57
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(C)=O)C1c2ccccc2CCc2ccccc21)C(C)(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: KCZJULISAQHMRG-TURWEDOESA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Antagonist activity against ET-A from porcine heart membranes
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 950.15, ALogP 4.27, HBA 8, HBD 9, PSA 264.99, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](NC(C)=O)C1c2ccccc2CCc2ccccc21)C(C)(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: KNMHHIJVVLXOJH-YWIKQFMPSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Antagonist activity against ET-A from porcine heart membranes
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 965.12, ALogP 2.49, HBA 9, HBD 10, PSA 308.08, QED 0.05
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(-c2ccc(N)cc2)n1
InChIKey: SMIBCPFPBUZPDB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38 alpha 2
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 418.33, ALogP 5.7, HBA 4, HBD 3, PSA 84.97, QED 0.48
Compound (SMILES): COc1ccc(Br)cc1-c1nc(CN2CCN(c3ccccc3)CC2)cs1
InChIKey: IOPFZPQJWJQACY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro displacement of [3H]- SCH 23390 from the dopamine receptor D1 of bovine striatal membrane
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 444.4, ALogP 4.9, HBA 5, HBD 0, PSA 28.6, QED 0.56
Compound (SMILES): COc1ccc(Br)cc1-c1nc(CN2CCN(c3ccccc3)CC2)co1
InChIKey: TYIIYIRHCHVCLI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro displacement of [3H]- SCH 23390 from the dopamine receptor D1 of bovine striatal membrane
Measurement: Ki = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 428.33, ALogP 4.43, HBA 5, HBD 0, PSA 41.74, QED 0.6
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(-c2ccccn2)n1
InChIKey: HSQBWWZLDMOFSS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38 alpha 2
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 404.3, ALogP 5.52, HBA 4, HBD 2, PSA 71.84, QED 0.6