lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)CCCN=C(N)N)C(=O)O
InChIKey: SFYVVTBVRQOHEJ-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 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 459.5, ALogP -2.94, HBA 7, HBD 8, PSA 252.32, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)O
InChIKey: ZFRKNLVWQDBGEY-ZKPZVSKHSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against hepatitis C virus (HCV) NS3 protease (full-length)
Measurement: Ki = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 760.86, ALogP -1.03, HBA 11, HBD 11, PSA 320.72, QED 0.05
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)O
InChIKey: VGFHUYLCQHZNFZ-DYKIIFRCSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity against Protease
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 796.83, ALogP -3.25, HBA 13, HBD 12, PSA 361.1, QED 0.04
Compound (SMILES): COc1cccc(C2=C(C(=O)O)C(c3ccc4c(c3)OCO4)Oc3ccc(OC(C)C)cc32)c1
InChIKey: MFAYCZLPZCCFHS-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 460.48, ALogP 5.23, HBA 6, HBD 1, PSA 83.45, QED 0.54
Compound (SMILES): COc1ccc(NS(=O)(=O)c2c(F)c(Br)cc(F)c2Br)cc1N1CCN(C)CC1
InChIKey: LXHVNXMVOAXVPC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human cloned 5-hydroxytryptamine 6 receptor in HeLa cells using [3H]LSD
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 555.24, ALogP 4.05, HBA 5, HBD 1, PSA 61.88, QED 0.56
Compound (SMILES): CCCCOC1=C(C(=O)O)C(c2ccc3c(c2)OCO3)Oc2ccc(OC)cc21
InChIKey: JAPVZQKCROHIIT-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 398.41, ALogP 4.17, HBA 6, HBD 1, PSA 83.45, QED 0.7
Compound (SMILES): COc1ccc(C2=C(C(=O)O)C(c3ccc4c(c3)OCO4)Oc3ccc(OCc4ccccc4)cc32)cc1
InChIKey: CNCGFZQOGNWAMP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 508.53, ALogP 6.02, HBA 6, HBD 1, PSA 83.45, QED 0.33
Compound (SMILES): COc1c(-c2nc(CNC[C@@H]3CCN(Cc4ccccc4)C3)co2)cc(Br)c2ccccc12
InChIKey: DRRIHRQXXFYPBU-FQEVSTJZSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 506.44, ALogP 5.88, HBA 5, HBD 1, PSA 50.53, QED 0.32
Compound (SMILES): COc1ccc(Br)cc1-c1nc(CNC[C@@H]2CCN(Cc3ccccc3)C2)co1
InChIKey: HKAWCIGAEVMZGN-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 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 456.38, ALogP 4.72, HBA 5, HBD 1, PSA 50.53, QED 0.53
Compound (SMILES): O=C1CC2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1ccc(Cl)cc12
InChIKey: FXHUBUFAQBUAEN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of aldose reductase activity in a partially purified bovine lens preparation
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 465.66, ALogP 2.71, HBA 4, HBD 1, PSA 83.55, QED 0.55
Compound (SMILES): O=C1CC2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1c(F)cccc12
InChIKey: MLCWSDDOTVPFBJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of aldose reductase activity in a partially purified bovine lens preparation
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 449.21, ALogP 2.19, HBA 4, HBD 1, PSA 83.55, QED 0.56
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CS)C(=O)O
InChIKey: FCGQLGIFPLXKQV-QUQVWLGBSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against hepatitis C virus (HCV) NS3 protease (full-length)
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 864.95, ALogP -0.72, HBA 12, HBD 11, PSA 323.8, QED 0.05
Compound (SMILES): COC(=O)C1CC2CCCC1N2
InChIKey: UQNMBYYNYGZWBK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Affinity versus [3H]oxotremorine M (agonist) binding to Muscarinic acetylcholine receptor M1 in Rat Cerebral Cortical Membranes, (Kd=0.75 nM)
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 169.22, ALogP 0.69, HBA 3, HBD 1, PSA 38.33, QED 0.59
Compound (SMILES): CCOC(=O)CCNC(=O)N[C@H]1CCN(c2ccc(C(=N)N)cc2)C1=O
InChIKey: VJDOPFARMOLELX-ZDUSSCGKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human platelet (h-PRP) aggregation induced by 20 uM ADP with PPACK
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 361.4, ALogP 0.33, HBA 5, HBD 4, PSA 137.61, QED 0.31
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccccc2)cc1N1CCN(C)CC1
InChIKey: UWMHQNBQRWMRIX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human cloned 5-hydroxytryptamine 6 receptor in HeLa cells using [3H]LSD
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 361.47, ALogP 2.25, HBA 5, HBD 1, PSA 61.88, QED 0.89
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(I)cc2)cc1N1CCN(C)CC1
InChIKey: BDHMSYNBSBZCAF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human cloned 5-hydroxytryptamine 6 receptor in HeLa cells using [3H]LSD
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 487.36, ALogP 2.85, HBA 5, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): C[C@H](NC(=O)C1(CS)CCc2ccccc2C1)C(=O)OCc1ccccc1
InChIKey: KTCQIEYOEJIFPS-CISYCMJJSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of neutral endopeptidase (NEP).
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 383.51, ALogP 3.34, HBA 4, HBD 2, PSA 55.4, QED 0.59
Compound (SMILES): CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)OCc1ccccc1Cl
InChIKey: HNURLHWYFFLVEN-FHWLQOOXSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: The calpain inhibitory activity(I 50) was measured as ability to enter the platelet to inhibit calpain after cell lysis(assay 2)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 438.95, ALogP 2.84, HBA 5, HBD 2, PSA 97.03, QED 0.41
Compound (SMILES): CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)OCC(Br)(Br)Br
InChIKey: QALDDFWBSATRTL-AVGNSLFASA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: The calpain inhibitory activity(I 50) was measured as ability to enter the platelet to inhibit calpain after cell lysis(assay 2)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 579.12, ALogP 2.83, HBA 5, HBD 2, PSA 97.03, QED 0.24
Compound (SMILES): COc1ccc(C2=C(C(=O)O)C(c3ccc(OC)cc3OC)Oc3ccc(OC(C)C)cc32)cc1
InChIKey: RFIGFHXMRGNFHU-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 476.53, ALogP 5.52, HBA 6, HBD 1, PSA 83.45, QED 0.46
Compound (SMILES): CC(C)(C)c1ccc(C(Oc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2ccc(-c3ccccc3)cc2)cc1
InChIKey: FPOPGDWXBFUBKQ-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 550.66, ALogP 6.61, HBA 4, HBD 3, PSA 104.73, QED 0.21
Compound (SMILES): COc1ccc(C2=C(C(=O)O)C(c3ccc(OC)c(OC)c3)Oc3ccc(OC(C)C)cc32)cc1
InChIKey: FPKNYLGWZIIHST-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 476.53, ALogP 5.52, HBA 6, HBD 1, PSA 83.45, QED 0.46
Compound (SMILES): Oc1cc2c(cc1Cl)CNC[C@H]2c1ccccc1
InChIKey: MGAQDUSMABIJCH-ZDUSSCGKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding potency of compound for Dopamine receptor D1 by displacing [3H]SCH-23390 radioligand
Measurement: Ki = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 259.74, ALogP 3.28, HBA 2, HBD 2, PSA 32.26, QED 0.82
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]1c1ccccc1
InChIKey: AVXGCGYACIYZAR-MRXNPFEDSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding potency of compound for Dopamine receptor D1 by displacing [3H]SCH-23390 radioligand
Measurement: Ki = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 273.76, ALogP 3.62, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): O=C(O)[C@@H]1CCCC2c3ccccc3C[C@@H](CS)C(=O)N21
InChIKey: VOBYAAOXHXIEJG-UFPXDFCQSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of neutral endopeptidase (NEP).
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 305.4, ALogP 2.3, HBA 3, HBD 2, PSA 57.61, QED 0.82
Compound (SMILES): CCCCCCCCCCCCC/C(S)=N/c1c(C(C)C)cccc1C(C)C
InChIKey: ZNAMSRLUCLZWRT-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Compound was tested for inhibitory activity against ACAT from Caco-2 microsome in human
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 403.72, ALogP 9.59, HBA 1, HBD 1, PSA 12.36, QED 0.13
Compound (SMILES): CCN1CCN(C(=O)C(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2ccc(C(C)(C)C)cc2)CC1
InChIKey: VBTQLJRYVDHQCK-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 493.65, ALogP 3.68, HBA 4, HBD 2, PSA 89.95, QED 0.56
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(C[N+]4(C)CCCCC4)cc2)CCO3)cc1.[I-]
InChIKey: XDXZEPVTZWGSOC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory effect on Chemokine binding to C-C chemokine receptor type 5 using [125I]RANTES
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 467.63, ALogP 6.6, HBA 2, HBD 1, PSA 38.33, QED 0.43
Compound (SMILES): O=C1CC2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1cccc(F)c12
InChIKey: RACHTHJBHIMJDR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of aldose reductase activity in a partially purified bovine lens preparation
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 449.21, ALogP 2.19, HBA 4, HBD 1, PSA 83.55, QED 0.56
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)C1(CS)CCc2ccccc2C1
InChIKey: LPSDUDIJENZOJR-UCFFOFKASA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of neutral endopeptidase (NEP).
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 349.5, ALogP 2.8, HBA 4, HBD 2, PSA 55.4, QED 0.61
Compound (SMILES): O=C(O)[C@@H]1CCCC2c3ccccc3C[C@H](CS)C(=O)N21
InChIKey: VOBYAAOXHXIEJG-VFXSIBAZSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Compound was tested for inhibition of rat kidney neutral endopeptidase
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 305.4, ALogP 2.3, HBA 3, HBD 2, PSA 57.61, QED 0.82
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(C[N+](C)(C)C4CCC(=O)CC4)cc2)CCO3)cc1.[I-]
InChIKey: IKDKWUVLWZGHTJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory effect on Chemokine binding to C-C chemokine receptor type 5 using [125I]RANTES
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 509.67, ALogP 6.55, HBA 3, HBD 1, PSA 55.4, QED 0.38
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1N1CCN(C)CC1
InChIKey: TXBZLOLLOHEAOS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human cloned 5-hydroxytryptamine 6 receptor in HeLa cells using [3H]LSD
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 430.36, ALogP 3.55, HBA 5, HBD 1, PSA 61.88, QED 0.79
Compound (SMILES): O=C(O)CNC(=O)[C@H](CS)Cc1ccccc1
InChIKey: LJJKNPQAGWVLDQ-JTQLQIEISA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Compound was evaluated for inhibition of recombinant human neprilysin(NEP).
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 253.32, ALogP 0.98, HBA 3, HBD 3, PSA 66.4, QED 0.66
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(I)ccc2C)cc1N1CCN(C)CC1
InChIKey: LVFWTBJPVUYJFU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human cloned 5-hydroxytryptamine 6 receptor in HeLa cells using [3H]LSD
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 501.39, ALogP 3.16, HBA 5, HBD 1, PSA 61.88, QED 0.64
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc3c(Cl)cccc3c2)cc1N1CCN(C)CC1
InChIKey: IZNFRDRWOOSYSH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human cloned 5-hydroxytryptamine 6 receptor in HeLa cells using [3H]LSD
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 445.97, ALogP 4.05, HBA 5, HBD 1, PSA 61.88, QED 0.64
Compound (SMILES): CCCCCCC(Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)Nc1ccc(-c2cc3ccccc3o2)cc1
InChIKey: KHJHACWGMCPAEX-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 540.66, ALogP 7.07, HBA 4, HBD 3, PSA 108.64, QED 0.15
Compound (SMILES): COc1ccc(C2=C(C(=O)O)C(c3ccc(O)c(O)c3)Oc3ccc(OC(C)C)cc32)cc1
InChIKey: VUICZVWTTJSTBJ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 448.47, ALogP 4.91, HBA 6, HBD 3, PSA 105.45, QED 0.46
Compound (SMILES): CC[N+](CC)(CC)Cc1ccc(NC(=O)C2=Cc3cc(-c4ccccc4)ccc3CC2)cc1.[Cl-]
InChIKey: SIJBYUUYJLAHTP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory effect on Chemokine binding to C-C chemokine receptor type 5 using [125I]RANTES
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 439.62, ALogP 6.7, HBA 1, HBD 1, PSA 29.1, QED 0.39
Compound (SMILES): O=c1ccc(Cl)c2n1CC1CNCC2C1
InChIKey: FRJRAPCSCQSPBH-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 224.69, ALogP 1.21, HBA 3, HBD 1, PSA 34.03, QED 0.72
Compound (SMILES): O=c1c(I)ccc2n1CC1CNCC2C1
InChIKey: GQVTUDRXPMPVRX-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 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 316.14, ALogP 1.16, HBA 3, HBD 1, PSA 34.03, QED 0.73
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)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: JJYOLKPJMWDSBP-HYILNOOJSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Antagonist activity against ET-A from porcine heart membranes
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 924.07, ALogP 2.21, HBA 9, HBD 10, PSA 285.22, QED 0.05
Compound (SMILES): C#CCN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(C)=O)cc1
InChIKey: KWSUUWFDIXJBRS-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 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 346.39, ALogP 2.76, HBA 6, HBD 2, PSA 92.34, QED 0.55
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C(c2ccc(C(F)(F)F)cc2)SC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: NGANJPNQBBUQKM-TVISWJTBSA-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 690.66, ALogP -2, HBA 9, HBD 10, PSA 282, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C(c2ccc3ccccc3c2)SC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: CUNMRDASFORTJM-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 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 672.72, ALogP -1.86, HBA 9, HBD 10, PSA 282, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C(c2ccccc2C(F)(F)F)SC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: JUSVWLUTQHJJFB-TVISWJTBSA-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 690.66, ALogP -2, HBA 9, HBD 10, PSA 282, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: VSEAEAOBIZHMFV-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 636.69, ALogP -3.15, HBA 9, HBD 10, PSA 282, QED 0.07
Compound (SMILES): O=C1C(O)=C(C(C2=C(O)C(=O)c3ccccc3C2=O)c2ccc(C(C3=C(O)C(=O)c4ccccc4C3=O)C3=C(O)C(=O)c4ccccc4C3=O)cc2)C(=O)c2ccccc21
InChIKey: ZSKMTNCMTAEAHJ-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 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 794.72, ALogP 7.42, HBA 12, HBD 4, PSA 217.48, QED 0.13
Compound (SMILES): C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1C(N)=O)c1ccc2ccnc(N)c2c1
InChIKey: SOYGOCNMUHGZBK-OEAKJJBVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Concentration required for inhibition of Coagulation factor X
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 519.56, ALogP 3.57, HBA 6, HBD 4, PSA 171.26, QED 0.28
Compound (SMILES): CC(C)Oc1ccc2c(c1)C(C1CCCC1)=C(C(=O)O)C(c1ccc3c(c1)OCO3)O2
InChIKey: FMCJZFZHWFVXMF-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 422.48, ALogP 5.36, HBA 5, HBD 1, PSA 74.22, QED 0.7
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=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: OUCFDGBUWSPJOQ-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 907.08, ALogP 2.64, HBA 8, HBD 9, PSA 270.78, QED 0.06
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(C[N+]4(C)CCCCC4)cc2)CCC3)cc1.[I-]
InChIKey: NXURBODCEPDOMC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory effect on Chemokine binding to C-C chemokine receptor type 5 using [125I]RANTES
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 465.66, ALogP 7.15, HBA 1, HBD 1, PSA 29.1, QED 0.4
Compound (SMILES): O=C(OCc1ccccc1)[C@H](Cc1ccc(O)cc1)NC(=O)C1(CS)CCc2ccccc2C1
InChIKey: GXMWVVKYMVCKFI-ALLRNTDFSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of neutral endopeptidase (NEP).
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 475.61, ALogP 4.27, HBA 5, HBD 3, PSA 75.63, QED 0.34
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cnco3)cc2)c1
InChIKey: AISMDELMNHIKBP-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of inosine-5'-monophosphate dehydrogenase 2.
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 293.33, ALogP 4.29, HBA 3, HBD 2, PSA 67.16, QED 0.76
Compound (SMILES): O=C(CS)N[C@H]1Cc2ccccc2C2CCC[C@@H](C(=O)O)N2C1=O
InChIKey: CZDSEQUNZGMJPF-HPNRGHHYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of neutral endopeptidase (NEP).
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 348.42, ALogP 1.16, HBA 4, HBD 3, PSA 86.71, QED 0.72
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)C1(CS)CCc2ccccc2C1
InChIKey: ZVSCHBGLHVDERE-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of neutral endopeptidase (NEP).
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 355.46, ALogP 3.14, HBA 4, HBD 2, PSA 47.56, QED 0.83
Compound (SMILES): CC(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(C)C)C1c2ccccc2CCc2ccccc21
InChIKey: FXGSKPQDZZJFEL-JAFIQOSWSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Inhibition of endothelin (ET-A) binding to porcine heart membranes 
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 852, ALogP 1.98, HBA 8, HBD 9, PSA 247.92, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)O)C(c1ccccc1)c1ccccc1
InChIKey: UJAUCRPOZPWCGV-XJJOYFJPSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory concentration against Protease
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 913.02, ALogP 0.94, HBA 11, HBD 11, PSA 323.8, QED 0.06
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](CS)C(=O)O
InChIKey: WLXMMKXNDCWWHB-KGIQSIOISA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against hepatitis C virus (HCV) NS3 protease (full-length)
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 781.97, ALogP 3.16, HBA 8, HBD 8, PSA 220.1, QED 0.09
Compound (SMILES): COc1ccc(OC2=C(C(=O)O)C(c3ccc4c(c3)OCO4)Oc3ccc(OC(C)C)cc32)cc1
InChIKey: GSZJAFQLGMAJHZ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 476.48, ALogP 5.22, HBA 7, HBD 1, PSA 92.68, QED 0.5
Compound (SMILES): COc1ccc(Br)cc1-c1nc(CNC2CCN(Cc3ccccc3)CC2)co1
InChIKey: MLHOXJCQVSTIML-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 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 456.38, ALogP 4.87, HBA 5, HBD 1, PSA 50.53, QED 0.55
Compound (SMILES): CC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: BPWLNYHXMVOMFP-DAYGRLMNSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity was measured against Cathepsin K
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 391.42, ALogP 0.83, HBA 6, HBD 3, PSA 122.83, QED 0.45
Compound (SMILES): O=C(NC1(C(=O)N[C@@H]2C(=O)N[C@@H]2Oc2ccccc2)CCCCC1)OCc1ccccc1
InChIKey: AOOLAAKZAJVJMI-TZIWHRDSSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity was measured against Cathepsin K
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 437.5, ALogP 2.64, HBA 5, HBD 3, PSA 105.76, QED 0.58
Compound (SMILES): CC(C)Oc1ccc2c(c1)C(C(C)C)=C(C(=O)O)C(c1ccc3c(c1)OCO3)O2
InChIKey: WNURCUNAGRKKOO-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 396.44, ALogP 4.83, HBA 5, HBD 1, PSA 74.22, QED 0.78
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(C[N+]4(C)CCCCC4)cc2)CO3)cc1.[I-]
InChIKey: RXGBSDQSCPVWTC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory effect on Chemokine binding to C-C chemokine receptor type 5 using [125I]RANTES
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 453.61, ALogP 6.21, HBA 2, HBD 1, PSA 38.33, QED 0.47
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)C1(CS)CCc2ccccc2C1
InChIKey: DFQLTRPEOGMXFA-YDNXMHBPSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of neutral endopeptidase (NEP).
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 383.51, ALogP 2.99, HBA 4, HBD 2, PSA 55.4, QED 0.6
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3ocnc3C)cc2)c1
InChIKey: DLMYCCWASJWZCC-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of inosine-5'-monophosphate dehydrogenase 2.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 307.35, ALogP 4.6, HBA 3, HBD 2, PSA 67.16, QED 0.74
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cnco3)c(Cl)c2)c1
InChIKey: PEPPTNBIRWBVEA-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of inosine-5'-monophosphate dehydrogenase 2.
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 327.77, ALogP 4.95, HBA 3, HBD 2, PSA 67.16, QED 0.72
Compound (SMILES): CNc1nc(Nc2ccc(-c3cnco3)cc2)nc(-c2ccccc2)n1
InChIKey: HMUXKXVYTIQXSJ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of inosine-5'-monophosphate dehydrogenase 2.
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 344.38, ALogP 3.98, HBA 7, HBD 2, PSA 88.76, QED 0.57
Compound (SMILES): CCCCOc1ccc2c(c1)C(c1ccc3c(c1)OCO3)=C(C(=O)O)C(c1ccc(OC)c(OC)c1)O2
InChIKey: GXARYZYCSGAVQB-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 504.54, ALogP 5.63, HBA 7, HBD 1, PSA 92.68, QED 0.37
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(C[N+](C)(C)C4CCSCC4)cc2)CCO3)cc1.[I-]
InChIKey: UEJHWWWMSWUXEV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory effect on Chemokine binding to C-C chemokine receptor type 5 using [125I]RANTES
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 513.73, ALogP 6.94, HBA 3, HBD 1, PSA 38.33, QED 0.36
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(C[N+](C)(C)C4CCOCC4)cc2)CCO3)cc1.[I-]
InChIKey: VNZFRVLBRTUQDH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory effect on Chemokine binding to C-C chemokine receptor type 5 using [125I]RANTES
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 497.66, ALogP 6.22, HBA 3, HBD 1, PSA 47.56, QED 0.41
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(CC[N+]4(C)CCCCC4)cc2)CCO3)cc1.[I-]
InChIKey: JKZQUVVCGRFKNC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory effect on Chemokine binding to C-C chemokine receptor type 5 using [125I]RANTES
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 481.66, ALogP 6.64, HBA 2, HBD 1, PSA 38.33, QED 0.4
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(-c2cccc(C(F)(F)F)c2)n1
InChIKey: ASLUGIHVFGZDPU-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 = 56 nM (pChEMBL 7.25)
Descriptors: MW 471.31, ALogP 7.14, HBA 3, HBD 2, PSA 58.95, QED 0.43
Compound (SMILES): COc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Cl)c2Cl)cc1
InChIKey: MTDBGUSQNDHXBI-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 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 433.34, ALogP 6.13, HBA 4, HBD 2, PSA 68.18, QED 0.52
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: CCEWOJIAQCICDN-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 = 1 nM (pChEMBL 9)
Descriptors: MW 586.63, ALogP -3.88, HBA 9, HBD 9, PSA 273.21, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2ccccc2)SC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: PECKOTHCSJMAES-XLAORIBOSA-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 636.69, ALogP -3.15, HBA 9, HBD 10, PSA 282, QED 0.07
Compound (SMILES): CC(C)c1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Cl)c2Cl)cc1
InChIKey: RNYRORIDPDCMRT-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 445.39, ALogP 7.24, HBA 3, HBD 2, PSA 58.95, QED 0.44
Compound (SMILES): Oc1[nH]c(NCc2ccc(Cl)cc2)nc2ncnc1-2
InChIKey: CYIICQJYPMRJFT-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simplex virus type 1
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 275.7, ALogP 2.28, HBA 5, HBD 3, PSA 86.72, QED 0.68
Compound (SMILES): Oc1[nH]c(NCc2cccc(Cl)c2)nc2ncnc1-2
InChIKey: USSCTAIMYJJKTN-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simplex virus type 1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 275.7, ALogP 2.28, HBA 5, HBD 3, PSA 86.72, QED 0.68
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: ARNGIGOPGOEJCH-KKUMJFAQSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of Fibrinogen receptor
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 493.52, ALogP -2.54, HBA 7, HBD 9, PSA 249.82, QED 0.07
Compound (SMILES): NCC[C@@H](CC(=O)O)c1ccc(Cl)cc1
InChIKey: QXAGSDSDBMVSQR-VIFPVBQESA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: Displacement of [3H]GABA from Gamma-aminobutyric acid type B receptor
Measurement: IC50 > 140 nM (pChEMBL 6.854000091552734)
Descriptors: MW 227.69, ALogP 2.25, HBA 2, HBD 2, PSA 63.32, QED 0.81
Compound (SMILES): NC[C@@H](CC(=O)O)c1ccc(Cl)cc1
InChIKey: KPYSYYIEGFHWSV-MRVPVSSYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 213.66, ALogP 1.86, HBA 2, HBD 2, PSA 63.32, QED 0.8
Compound (SMILES): CCCCOc1ccc2c(c1)C(c1ccc3c(c1)OCO3)=C(C(=O)O)C(c1ccc(OC)cc1OC)O2
InChIKey: GXNMJPVIBJZOLD-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 504.54, ALogP 5.63, HBA 7, HBD 1, PSA 92.68, QED 0.37
Compound (SMILES): CC(C)Oc1ccc2c(c1)C(CCCCO)=C(C(=O)O)C(c1ccc3c(c1)OCO3)O2
InChIKey: QHMWKDMFWGUKEK-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 426.47, ALogP 4.34, HBA 6, HBD 2, PSA 94.45, QED 0.61
Compound (SMILES): COc1cc(Nc2ncc(-c3ccccc3N(C)C(=O)CO)o2)ccc1-c1cocn1
InChIKey: SHAJEXGBUPQULB-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of inosine-5'-monophosphate dehydrogenase 2.
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 420.43, ALogP 3.7, HBA 8, HBD 2, PSA 113.86, QED 0.47
Compound (SMILES): COc1cc(Nc2ncc(-c3ccccc3N(C)C(=O)CN3CCOCC3)o2)ccc1-c1cocn1
InChIKey: SCUGGJJXJHUTKH-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of inosine-5'-monophosphate dehydrogenase 2.
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 489.53, ALogP 4.04, HBA 9, HBD 1, PSA 106.1, QED 0.39
Compound (SMILES): Cc1cc(Nc2ncc(-c3ccccc3)o2)ccc1-c1cocn1
InChIKey: JTGIYAVSHXWALX-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of inosine-5'-monophosphate dehydrogenase 2.
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 317.35, ALogP 5.05, HBA 5, HBD 1, PSA 64.09, QED 0.57
Compound (SMILES): COc1ccc(C2=C(C(=O)O)C(c3ccc4c(c3)OCO4)Oc3ccc(OC(C)CO)cc32)cc1
InChIKey: RWKYOAIDAXDHKV-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 476.48, ALogP 4.2, HBA 7, HBD 2, PSA 103.68, QED 0.52
Compound (SMILES): C#CCN(Cc1ccc2ncnc(O)c2c1)c1ccc(C(C)=O)cc1
InChIKey: HIXJSMKXJILFDT-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 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 331.38, ALogP 3.18, HBA 5, HBD 1, PSA 66.32, QED 0.57
Compound (SMILES): C#CCN(Cc1ccc2ncnc(O)c2c1)c1ccc(Cl)c(Cl)c1
InChIKey: NEVXVAUJNFYFMT-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 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 358.23, ALogP 4.28, HBA 4, HBD 1, PSA 49.25, QED 0.71
Compound (SMILES): C#CCN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(OC(F)(F)F)cc1
InChIKey: QNILYXSRWBQADM-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 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 388.35, ALogP 3.46, HBA 6, HBD 2, PSA 84.5, QED 0.65
Compound (SMILES): O=C1Oc2ccccc2C(O)C1Sc1c(O)oc2ccccc2c1=O
InChIKey: FARGPRAWHNFEMH-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 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 356.36, ALogP 2.61, HBA 7, HBD 2, PSA 96.97, QED 0.54
Compound (SMILES): C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc2C=C4)C=C3)cc1
InChIKey: ABCGFHPGHXSVKI-LWQDQPMZSA-O
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase expressed in HEK293T cells treated before telomerase elongation by telomeric repeat amplification protocol assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 678.84, ALogP 6.62, HBA 2, HBD 2, PSA 72.88, QED 0.21
Compound (SMILES): CCCN1CCc2cc(Cl)c(O)cc2[C@@H]1c1ccccc1
InChIKey: UCVFZVSEYSSSHP-SFHVURJKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibition of [3H]SCH-23,390 binding to Dopamine receptor D1 at 0.25 nM
Measurement: Ki = 179 nM (pChEMBL 6.75)
Descriptors: MW 301.82, ALogP 4.4, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): Oc1cc2c(cc1Cl)CCN[C@H]2c1ccccc1
InChIKey: VXQGSKLYCJFAKI-HNNXBMFYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding potency of compound for Dopamine receptor D1 by displacing [3H]SCH-23390 radioligand
Measurement: Ki = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 259.74, ALogP 3.28, HBA 2, HBD 2, PSA 32.26, QED 0.82
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@@H]1c1ccccc1
InChIKey: AVXGCGYACIYZAR-INIZCTEOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibition of [3H]SCH-23,390 binding to Dopamine receptor D1 at 0.25 nM
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 273.76, ALogP 3.62, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): NCC(CCC(=O)O)c1ccc(Cl)cc1
InChIKey: QPRNJZLJGQOETG-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: Displacement of [3H]GABA from Gamma-aminobutyric acid type B receptor
Measurement: IC50 > 140 nM (pChEMBL 6.854000091552734)
Descriptors: MW 227.69, ALogP 2.25, HBA 2, HBD 2, PSA 63.32, QED 0.81
Compound (SMILES): CCCCOc1ccc2c(c1)C(c1ccc3c(c1)OCO3)=C(C(=O)O)C(c1cc(OC)ccc1OC)O2
InChIKey: XNHPQQILQDYZFU-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 504.54, ALogP 5.63, HBA 7, HBD 1, PSA 92.68, QED 0.37
Compound (SMILES): COCCCC1=C(C(=O)O)C(c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21
InChIKey: ILXGDKSIYZRHDA-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 426.47, ALogP 4.6, HBA 6, HBD 1, PSA 83.45, QED 0.62
Compound (SMILES): CC(C)CCC1=C(C(=O)O)C(c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21
InChIKey: WLUIGKNLTNDKIT-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 424.49, ALogP 5.61, HBA 5, HBD 1, PSA 74.22, QED 0.62
Compound (SMILES): Clc1cc(Nc2ncc(-c3ccccc3)o2)ccc1-c1cocn1
InChIKey: VIMYVWMWBFCORZ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of inosine-5'-monophosphate dehydrogenase 2.
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 337.77, ALogP 5.39, HBA 5, HBD 1, PSA 64.09, QED 0.54
Compound (SMILES): Oc1[nH]c(Nc2ccc3ccccc3c2)nc2ncnc1-2
InChIKey: YUGNFZWBAPYCBO-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory activity against HSV-1 thymidine kinase isolated from HeLa cells
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 277.29, ALogP 2.91, HBA 5, HBD 3, PSA 86.72, QED 0.52
Compound (SMILES): C[N+]1(CCc2ccc(NC(=O)C3=Cc4cc(-c5ccccc5)ccc4CC3)cc2)CCCCC1.[I-]
InChIKey: FYORIGSVNLGAFY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory effect on Chemokine binding to C-C chemokine receptor type 5 using [125I]RANTES
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 451.63, ALogP 6.49, HBA 1, HBD 1, PSA 29.1, QED 0.43
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: MQTBOXWGQFIMSZ-IGVFDEQQSA-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 592.59, ALogP -6.38, HBA 10, HBD 11, PSA 325.29, QED 0.05
Compound (SMILES): CSCC[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: KXLMLPVYDRIZFO-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 620.71, ALogP -3.85, HBA 10, HBD 9, PSA 284.5, QED 0.06
Compound (SMILES): CSCC[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: KXLMLPVYDRIZFO-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 620.71, ALogP -3.85, HBA 10, HBD 9, PSA 284.5, QED 0.06
Compound (SMILES): CC(C)(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: BEIUZYAXIMVQKS-XQLPTFJDSA-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 616.7, ALogP -3.16, HBA 9, HBD 9, PSA 284.5, QED 0.07
Compound (SMILES): CC(C)(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: BEIUZYAXIMVQKS-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 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 616.7, ALogP -3.16, HBA 9, HBD 9, PSA 284.5, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)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](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: VKDSRFZFELNJOK-FTHFLPTBSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Inhibition of endothelin (ET-A) binding to porcine heart membranes 
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 951.09, ALogP 2.1, HBA 9, HBD 10, PSA 308.08, QED 0.05
Compound (SMILES): CC(=O)Nc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Cl)c2Cl)c1
InChIKey: VLLPZZWVGHILFD-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 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 460.37, ALogP 6.08, HBA 4, HBD 3, PSA 88.05, QED 0.44
Compound (SMILES): O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1
InChIKey: FSVJFNAIGNNGKK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 312.41, ALogP 2.53, HBA 2, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(N)=O)c1
InChIKey: YWLDVUUVINQDBI-KGENOOAVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Concentration required for inhibition of Coagulation factor X
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 453.5, ALogP 3.44, HBA 4, HBD 3, PSA 132.35, QED 0.49
Compound (SMILES): CC(=O)OC1CC2CCCC1N2
InChIKey: HHXDJDWQQPSWHW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]- oxotremorine-M binding to human Muscarinic acetylcholine receptor M1 expressed in CHO cell membranes
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 169.22, ALogP 0.83, HBA 3, HBD 1, PSA 38.33, QED 0.59
Compound (SMILES): CCc1cc(Nc2ncc(-c3ccccc3N(C)C(=O)CN3CCOCC3)o2)ccc1-c1cnco1
InChIKey: OQWIWWJQJXRHIU-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of inosine-5'-monophosphate dehydrogenase 2.
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 487.56, ALogP 4.6, HBA 8, HBD 1, PSA 96.87, QED 0.39
Compound (SMILES): CN(C(=O)CO)c1ccccc1-c1cnc(Nc2ccc(-c3cnco3)c(Br)c2)o1
InChIKey: IKMCMHDWAWKSGD-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of inosine-5'-monophosphate dehydrogenase 2.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 469.3, ALogP 4.46, HBA 7, HBD 2, PSA 104.63, QED 0.43
Compound (SMILES): CN(C(=O)CN1CCOCC1)c1ccccc1-c1cnc(Nc2ccc(-c3cnco3)c(Br)c2)o1
InChIKey: KOVBAALTPGITMI-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of inosine-5'-monophosphate dehydrogenase 2.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 538.4, ALogP 4.8, HBA 8, HBD 1, PSA 96.87, QED 0.36
Compound (SMILES): CC(C)(C)c1ccc(C(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2ccc(COC(F)(F)F)cc2)cc1
InChIKey: QLDLIGJRIJWKFV-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 570.61, ALogP 6.19, HBA 4, HBD 3, PSA 104.73, QED 0.26