lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CCc1ccccc1CC1C2CCC(O2)C1c1nc(C(=O)NCCCCC(F)(F)F)co1
InChIKey: FMDTZGRGHLMLSW-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibitory binding activity against TXA2 receptor in human platelet membrane, using [3H]-SQ 29548 as the radioligand
Measurement: Kd = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 494.51, ALogP 4.66, HBA 5, HBD 2, PSA 101.66, QED 0.44
Compound (SMILES): Cc1cc(O)cc2cc(-c3ccc(OCCN4CCCCC4)cc3)c3cc(C(C)O)ccc3c12
InChIKey: OGFVXFRTWSZFLM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro displacement of 0.5 nM [3H]17-beta-estradiol from human Estrogen receptor alpha
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 455.6, ALogP 6.59, HBA 4, HBD 2, PSA 52.93, QED 0.32
Compound (SMILES): O=C(O)COc1ccccc1CC1C2CCC(O2)C1c1nc(C(=O)NCCCCC2CCCCC2)co1
InChIKey: NYWFCFZRUBBVMD-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibitory binding activity against TXA2 receptor in human platelet membrane, using [3H]-SQ 29548 as the radioligand
Measurement: Kd = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 510.63, ALogP 5.12, HBA 6, HBD 2, PSA 110.89, QED 0.38
Compound (SMILES): O=C(O)c1cccc(CCC2C3CCC(O3)C2c2nc(C(=O)NCCCCC3CCCCC3)co2)c1
InChIKey: LJVAGLZNDZKSTD-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibitory binding activity against TXA2 receptor in human platelet membrane, using [3H]-SQ 29548 as the radioligand
Measurement: Kd = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 494.63, ALogP 5.75, HBA 5, HBD 2, PSA 101.66, QED 0.39
Compound (SMILES): CCOc1ccn(CC(=O)NCc2cc3cc(C(=O)N4CCC(N5C(=O)OCc6ccccc65)CC4)ccc3o2)c(=O)n1
InChIKey: RHUMTFOXSFBSLS-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of 3[H]oxytocin from human oxytocin receptor
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 585.62, ALogP 3.47, HBA 9, HBD 1, PSA 136.21, QED 0.33
Compound (SMILES): O=C(Cn1ccc2ccccc2c1=O)NCc1cc2cc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)ccc2o1
InChIKey: AQFSRNPFFXJBQW-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of 3[H]oxytocin from human oxytocin receptor
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 590.64, ALogP 4.83, HBA 7, HBD 1, PSA 114.09, QED 0.3
Compound (SMILES): COc1cccn(CC(=O)NCc2cc3cc(C(=O)N4CCC(N5C(=O)OCc6ccccc65)CC4)ccc3o2)c1=O
InChIKey: ZDFPQJNPOJGFMM-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of 3[H]oxytocin from human oxytocin receptor
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 570.6, ALogP 3.68, HBA 8, HBD 1, PSA 123.32, QED 0.36
Compound (SMILES): COc1ccc(Nc2c(C#N)cnc3cc(OCCCN4CCOCC4)c(OC)cc23)cc1
InChIKey: NYBXHAPOTZQLPD-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against Dual specificity mitogen-activated protein kinase kinase using coupled MEK assay (which uses activated Raf to activate an inactivate GST-MEK)
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 448.52, ALogP 3.97, HBA 8, HBD 1, PSA 88.87, QED 0.49
Compound (SMILES): CCC(C)(C)NC(=O)c1coc(C2C3CCC(O3)C2Cc2ccccc2CCC(=O)O)n1
InChIKey: SKCVVIVPLRIUJX-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibitory binding activity against TXA2 receptor in human platelet membrane, using [3H]-SQ 29548 as the radioligand
Measurement: Kd = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 440.54, ALogP 4.11, HBA 5, HBD 2, PSA 101.66, QED 0.61
Compound (SMILES): O=C(O)CCc1ccccc1CC1C2CCC(O2)C1c1nc(C(=O)NCCCCCO)co1
InChIKey: APMBRCHHELJNLE-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibitory binding activity against TXA2 receptor in human platelet membrane, using [3H]-SQ 29548 as the radioligand
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 456.54, ALogP 3.09, HBA 6, HBD 3, PSA 121.89, QED 0.42
Compound (SMILES): O=C(Nc1ccc(C(=O)O)nc1)c1ccccc1
InChIKey: AUERTVOXUKIHOV-UHFFFAOYSA-N
Target: Transmembrane prolyl 4-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXG6
Assay: Inhibition of prolyl 4-hydroxylase activity by an indirect assay
Measurement: IC50 = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 242.23, ALogP 2.03, HBA 3, HBD 2, PSA 79.29, QED 0.86
Compound (SMILES): Nc1nc(N)c(CCCNc2ccc(C(=O)NC(CCC(=O)O)C(=O)O)c(Cl)c2)c(O)n1
InChIKey: SKAWKWXJCAQOIW-UHFFFAOYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: In vitro inhibition of hog liver GAR transformylase with (6R)-10-formyl-FH4 as cofactor
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 466.88, ALogP 1.09, HBA 9, HBD 7, PSA 213.78, QED 0.23
Compound (SMILES): CCC(N)Cc1ccc2c(c1Cl)CCN2
InChIKey: QCTBZYPIYNXORH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Compound was tested in vitro for inhibition of Serotonin transporter uptake at serotonin uptake site
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 224.74, ALogP 2.59, HBA 2, HBD 2, PSA 38.05, QED 0.83
Compound (SMILES): O=C(O)CCCc1ccccc1CC1C2CCC(O2)C1c1nc(C(=O)NCCCCC2CCCCC2)co1
InChIKey: VMMMHZPEHOIHND-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibitory binding activity against TXA2 receptor in human platelet membrane, using [3H]-SQ 29548 as the radioligand
Measurement: Kd = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 522.69, ALogP 6.07, HBA 5, HBD 2, PSA 101.66, QED 0.31
Compound (SMILES): Nc1nc(N)c2c3c(oc2n1)CN(Cc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CC3
InChIKey: MLTLPVPFGWTQSN-AWEZNQCLSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 468.47, ALogP 0.99, HBA 9, HBD 5, PSA 197.9, QED 0.32
Compound (SMILES): O=C(O)Cc1cccc(CCC2C3CCC(O3)C2c2nc(C(=O)NCCCCC3CCCCC3)co2)c1
InChIKey: FFAOZMPJNPKYSO-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibitory binding activity against TXA2 receptor in human platelet membrane, using [3H]-SQ 29548 as the radioligand
Measurement: Kd = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 508.66, ALogP 5.68, HBA 5, HBD 2, PSA 101.66, QED 0.36
Compound (SMILES): COC(=O)c1cc2cc(S(C)(=O)=O)ccc2n1Cc1ccc([N+](=O)[O-])cc1
InChIKey: ALTGCRXHZKWXNI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of PGE-2 generation in LPS-stimulated human monocytes (Prostaglandin G/H synthase 2 cell assay)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 388.4, ALogP 2.79, HBA 7, HBD 0, PSA 108.51, QED 0.38
Compound (SMILES): COCOCCS(=O)(=O)[C@H]1[C@H](C(=O)N[C@@H](Cc2cscn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)[C@H]1c1ccccc1
InChIKey: RTSVASATXQMPJW-HXZLNTDVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified human renin at PH 6.0
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 693.93, ALogP 3.21, HBA 10, HBD 4, PSA 164.15, QED 0.13
Compound (SMILES): C=CS(=O)(=O)[C@H]1[C@H](C(=O)N[C@@H](Cc2cscn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)[C@H]1c1ccccc1
InChIKey: KEWMJRASXLMQFQ-RKXBVFTFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified human renin at PH 6.0
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 631.86, ALogP 3.73, HBA 8, HBD 4, PSA 145.69, QED 0.23
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cn1ccnc1)NC(=O)[C@@H]1[C@@H](c2ccccc2)[C@H]1S(=O)(=O)C(C)C
InChIKey: SUVOULMEGDPBJQ-KHMBHJAXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified human renin at PH 6.0
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 630.85, ALogP 3.2, HBA 8, HBD 4, PSA 150.62, QED 0.24
Compound (SMILES): CC(C)NCC(O)COc1ccc(CCC(=O)NC(C)C)cc1
InChIKey: BHGRYBCCHAVIRN-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Ability to block Beta-1 adrenergic receptor in guinea pig right atria preparation
Measurement: Kd = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 322.45, ALogP 1.88, HBA 4, HBD 3, PSA 70.59, QED 0.62
Compound (SMILES): CCCOC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1
InChIKey: FVZDIWHXXGHACI-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Ability to block Beta-1 adrenergic receptor in guinea pig right atria preparation
Measurement: Kd = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 323.43, ALogP 2.31, HBA 5, HBD 2, PSA 67.79, QED 0.61
Compound (SMILES): Cc1cc(N(C)C)ccc1CC(C)N
InChIKey: HFQMYSHATTXRTC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Compound was tested in vitro for inhibition of Serotonin transporter uptake at serotonin uptake site
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 192.31, ALogP 1.95, HBA 2, HBD 1, PSA 29.26, QED 0.79
Compound (SMILES): CC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: DTKJGQRHUHIVHR-UEXGIBASSA-N
Target: Cathepsin B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00787
Assay: Inhibition of recombinant rat Cathepsin B
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 425.44, ALogP 1.03, HBA 6, HBD 3, PSA 122.83, QED 0.43
Compound (SMILES): CC(C)(N)Cc1ccc2c(c1)CCN2
InChIKey: PKPUYCARJYPIIE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Compound was tested in vitro for inhibition of Serotonin transporter uptake at serotonin uptake site
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 190.29, ALogP 1.93, HBA 2, HBD 2, PSA 38.05, QED 0.75
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)cc(C(=O)O)n2Cc1ccc(Cl)cc1
InChIKey: LYJQTSVEQCIDJT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of PGE-2 generation in LPS-stimulated human monocytes (Prostaglandin G/H synthase 2 cell assay)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 363.82, ALogP 3.44, HBA 4, HBD 1, PSA 76.37, QED 0.77
Compound (SMILES): COC(=O)c1cc2cc(S(C)(=O)=O)ccc2n1Cc1ccc(OC)cc1
InChIKey: LZXSTYYHVULMPO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of PGE-2 generation in LPS-stimulated human monocytes (Prostaglandin G/H synthase 2 cell assay)
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 373.43, ALogP 2.89, HBA 6, HBD 0, PSA 74.6, QED 0.64
Compound (SMILES): O=C(O)CC[C@H](NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)C(=O)N1CCC2(CCCC2)CC1
InChIKey: JWDCXDPQLHRBFQ-MBMZGMDYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [3H]N-Me-N-Leu-CCK-8 to cholecystokinin type B receptor in guinea pig brain cortex
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 691.7, ALogP 5.59, HBA 5, HBD 3, PSA 136.12, QED 0.28
Compound (SMILES): O=C(CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)N[C@H](Cc1ccc2ccccc2c1)C(=O)O
InChIKey: JBQIMJBYDBPKHX-YPJJGMIRSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [3H]N-Me-N-Leu-CCK-8 to cholecystokinin type B receptor in guinea pig brain cortex
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 638.59, ALogP 6.02, HBA 4, HBD 3, PSA 115.81, QED 0.25
Compound (SMILES): O=C(CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)N[C@H](Cc1cccc2ccccc12)C(=O)O
InChIKey: ICAPMMDFNBEQIH-YPJJGMIRSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [3H]N-Me-N-Leu-CCK-8 to cholecystokinin type B receptor in guinea pig brain cortex
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 638.59, ALogP 6.02, HBA 4, HBD 3, PSA 115.81, QED 0.25
Compound (SMILES): COc1cc2c(Nc3ccc(CC4CCCCC4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIKey: JULVJZMGBLJVSG-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against Dual specificity mitogen-activated protein kinase kinase using coupled MEK assay (which uses activated Raf to activate an inactivate GST-MEK)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 514.67, ALogP 6.08, HBA 7, HBD 1, PSA 79.64, QED 0.33
Compound (SMILES): COc1ccc(OC)c2c1CCC(N)C2
InChIKey: ZBZBZZQOTZTHIC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Alpha-1 adrenergic receptor agonist activity in rabbit ear artery
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 207.27, ALogP 1.52, HBA 3, HBD 1, PSA 44.48, QED 0.8
Compound (SMILES): CC(C)(C)NC(=O)c1coc(C2C3CCC(O3)C2Cc2ccccc2CCC(=O)O)n1
InChIKey: KRNNSVFLMXRFAE-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibitory binding activity against TXA2 receptor in human platelet membrane, using [3H]-SQ 29548 as the radioligand
Measurement: Kd = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 426.51, ALogP 3.72, HBA 5, HBD 2, PSA 101.66, QED 0.7
Compound (SMILES): CC(C)NC(=O)c1coc(C2C3CCC(O3)C2Cc2ccccc2CCC(=O)O)n1
InChIKey: SPWUEWCTABNLLC-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibitory binding activity against TXA2 receptor in human platelet membrane, using [3H]-SQ 29548 as the radioligand
Measurement: Kd = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 412.49, ALogP 3.33, HBA 5, HBD 2, PSA 101.66, QED 0.69
Compound (SMILES): COc1cc2c(Nc3ccc(Cc4ccncc4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIKey: YWMGQGRFIAHXCH-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against Dual specificity mitogen-activated protein kinase kinase using coupled MEK assay (which uses activated Raf to activate an inactivate GST-MEK)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 509.61, ALogP 4.95, HBA 8, HBD 1, PSA 92.53, QED 0.3
Compound (SMILES): C[C@H](c1ccccc1)N(CC(N)=O)C(=O)CN(C(=O)CNCCCN=C(N)N)C(c1ccccc1)c1ccccc1
InChIKey: JKHFKJGWQYBAFO-HSZRJFAPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity against human melanocortin 4 receptor (hMC4R) using [125I]- ([Nle4]alpha-MSH) as radioligand
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 557.7, ALogP 1.93, HBA 5, HBD 4, PSA 160.14, QED 0.13
Compound (SMILES): N[C@H](CO)C(=O)O
InChIKey: MTCFGRXMJLQNBG-UWTATZPHSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 105.09, ALogP -1.61, HBA 3, HBD 3, PSA 83.55, QED 0.39
Compound (SMILES): COc1cc2c(Nc3ccc(Cc4ccco4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIKey: LUEWNRLTDMQMAK-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against Dual specificity mitogen-activated protein kinase kinase using coupled MEK assay (which uses activated Raf to activate an inactivate GST-MEK)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 498.58, ALogP 5.14, HBA 8, HBD 1, PSA 92.78, QED 0.3
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CNC1=O)OCc1ccccc1
InChIKey: VQAJJNPCVYMTSC-IRXDYDNUSA-N
Target: Cathepsin B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00787
Assay: Inhibition of recombinant rat Cathepsin B
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 367.4, ALogP 1.14, HBA 4, HBD 3, PSA 96.53, QED 0.64
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H]1[C@H](c2ccccc2)[C@@H]1S(=O)(=O)C(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: DTIIDFAAHDQNEL-XFSWMMSRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified human renin at PH 6.0
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 606.87, ALogP 4.35, HBA 6, HBD 4, PSA 132.8, QED 0.23
Compound (SMILES): CCCC[C@H](NC(=O)[C@H]1[C@H](c2ccccc2)[C@@H]1S(=O)(=O)C(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: VUPHLEZDJPQNQD-XFSWMMSRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified human renin at PH 6.0
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 606.87, ALogP 4.49, HBA 6, HBD 4, PSA 132.8, QED 0.22
Compound (SMILES): CC(N)Cc1ccc2c(c1Cl)CCN2
InChIKey: UWEORUSMUYMWMZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Compound was tested in vitro for inhibition of Serotonin transporter uptake at serotonin uptake site
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 210.71, ALogP 2.2, HBA 2, HBD 2, PSA 38.05, QED 0.79
Compound (SMILES): OCCNc1ccnc2cc(Cl)ccc12
InChIKey: RSYOSUMAMNFKSM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain using Z-phe-Arg-amidomethylcoumarin as substrate by fluorometric method
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 222.68, ALogP 2.29, HBA 3, HBD 2, PSA 45.15, QED 0.84
Compound (SMILES): COC(=O)c1cc2cc(S(C)(=O)=O)ccc2n1Cc1ccc(Br)cc1
InChIKey: OOWZNIPZLXBTAA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of PGE-2 generation in LPS-stimulated human monocytes (Prostaglandin G/H synthase 2 cell assay)
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 422.3, ALogP 3.64, HBA 5, HBD 0, PSA 65.37, QED 0.6
Compound (SMILES): CC(C)CC(NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)C(=O)O
InChIKey: WAXKAXQGLYWJIH-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [3H]N-Me-N-Leu-CCK-8 to cholecystokinin type B receptor in guinea pig brain cortex
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 554.52, ALogP 4.67, HBA 4, HBD 3, PSA 115.81, QED 0.39
Compound (SMILES): COc1ccc(C(=N)S)cc1
InChIKey: WKWVTPKUHJOVTI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 167.23, ALogP 1.95, HBA 2, HBD 2, PSA 33.08, QED 0.39
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H]1[C@@H](c2ccccc2)[C@H]1S(C)(=O)=O
InChIKey: MSVMHEJWZBLOTR-GAHBCJTISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified human renin at PH 6.0
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 619.85, ALogP 3.22, HBA 8, HBD 4, PSA 145.69, QED 0.25
Compound (SMILES): CC(=O)Oc1ccc(/C=C/C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)/C=C/c2ccc(OC(C)=O)c(OC(C)=O)c2)C(=O)O)cc1OC(C)=O
InChIKey: RMUUAKSNUFVKKT-PMTCXZIRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Compound was evaluated for the inhibitory concentration against HIV-1 integrase by radiolabeled oligonucleotide-based assay 3''-processing
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 642.52, ALogP 2.11, HBA 14, HBD 2, PSA 232.4, QED 0.18
Compound (SMILES): CCc1nc(C)cn1-c1ccc(C2=NNC(=O)CC2)cc1
InChIKey: XYICAUUIDRUWQX-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibitory concentration against cGMP PDE II enzyme in guinea pig
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 282.35, ALogP 2.36, HBA 4, HBD 1, PSA 59.28, QED 0.94
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H]1[C@H](c2ccccc2)[C@@H]1S(C)(=O)=O
InChIKey: MSVMHEJWZBLOTR-VVYSMVTKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified human renin at PH 6.0
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 619.85, ALogP 3.22, HBA 8, HBD 4, PSA 145.69, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1[C@@H](c2ccccc2)[C@H]1S(=O)(=O)C(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: DTIIDFAAHDQNEL-KHMBHJAXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified human renin at PH 6.0
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 606.87, ALogP 4.35, HBA 6, HBD 4, PSA 132.8, QED 0.23
Compound (SMILES): CC(=O)Oc1ccc(/C=C/C(=O)OCCOC(=O)/C=C/c2ccc(OC(C)=O)c(OC(C)=O)c2)cc1OC(C)=O
InChIKey: QETYVBBQYZJOIU-MKICQXMISA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Compound was evaluated for the inhibitory concentration against HIV-1 integrase by radiolabeled oligonucleotide-based assay 3''-processing
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 554.5, ALogP 3.2, HBA 12, HBD 0, PSA 157.8, QED 0.17
Compound (SMILES): C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12
InChIKey: ZSKVGTPCRGIANV-ZXFLCMHBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 299.35, ALogP -0.18, HBA 5, HBD 4, PSA 113.72, QED 0.22
Compound (SMILES): Cn1c(CNC(=O)Cn2cc(C(F)(F)F)ccc2=O)cc2ccc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)cc21
InChIKey: QVRQXBISOHKBII-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of 3[H]oxytocin from human oxytocin receptor
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 621.62, ALogP 4.44, HBA 7, HBD 1, PSA 105.88, QED 0.34
Compound (SMILES): CC(NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)C(=O)O
InChIKey: OPPCWYQHSVFLDO-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [3H]N-Me-N-Leu-CCK-8 to cholecystokinin type B receptor in guinea pig brain cortex
Measurement: IC50 = 1252 nM (pChEMBL 5.900000095367432)
Descriptors: MW 512.43, ALogP 3.64, HBA 4, HBD 3, PSA 115.81, QED 0.49
Compound (SMILES): COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC
InChIKey: QEVHRUUCFGRFIF-MDEJGZGSSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Bos taurus
UniProt: Q27963
Assay: Inhibition of dopamine uptake at VMAT in bovine chromaffin granule ghosts
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 608.69, ALogP 4.17, HBA 10, HBD 1, PSA 117.78, QED 0.37
Compound (SMILES): NC1CCc2ccccc2C1
InChIKey: LCGFVWKNXLRFIF-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibition of Phenylethylamine N-Methyltransferase (PNMT) using radiochemical assay
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 147.22, ALogP 1.5, HBA 1, HBD 1, PSA 26.02, QED 0.59
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H]1[C@H](C2CCCCC2)[C@@H]1S(=O)(=O)C(C)C
InChIKey: DCGABJCABSHRLP-XFSWMMSRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified human renin at PH 6.0
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 653.95, ALogP 4.41, HBA 8, HBD 4, PSA 145.69, QED 0.22
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H]1[C@H](c2ccccc2)[C@@H]1S(=O)(=O)C(C)C
InChIKey: WNYWISGOSVOZAW-XFSWMMSRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified human renin at PH 6.0
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 647.9, ALogP 4, HBA 8, HBD 4, PSA 145.69, QED 0.23
Compound (SMILES): CS(=O)(=O)NC(=O)CCc1ccccc1CC1C2CCC(O2)C1c1nc(C(=O)NCCCCC2CCCCC2)co1
InChIKey: GUQZFAORYXDJNW-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibitory binding activity against TXA2 receptor in human platelet membrane, using [3H]-SQ 29548 as the radioligand
Measurement: Kd = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 585.77, ALogP 4.67, HBA 7, HBD 2, PSA 127.6, QED 0.33
Compound (SMILES): CN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(N)=O
InChIKey: JAKBYSTWCHUQOK-NDBXHCKUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibitory concentration required for 50 percent inhibition of opioid receptor delta 1 induced contractions in mouse vas deferens (MVD) smooth muscle contraction assays
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 535.65, ALogP 0.8, HBA 6, HBD 3, PSA 150.27, QED 0.43
Compound (SMILES): NC(=O)CNCC(O)COc1cccc2ccccc12
InChIKey: BMNFPSSKIXXDNS-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro ability to block beta-1 adrenergic receptor in guinea pig right atria.
Measurement: Kd = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 274.32, ALogP 0.65, HBA 4, HBD 3, PSA 84.58, QED 0.69
Compound (SMILES): COc1cc2c(Nc3ccc(SC4CCCCC4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIKey: NXNMTQRGGFOOML-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against Dual specificity mitogen-activated protein kinase kinase using coupled MEK assay (which uses activated Raf to activate an inactivate GST-MEK)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 532.71, ALogP 6.38, HBA 8, HBD 1, PSA 79.64, QED 0.3
Compound (SMILES): CCc1ccc2c(c1)C(c1ccc(OCCN3CCCCC3)cc1)Cc1cc(O)cc(C)c1-2
InChIKey: AVXFTHNOWJYYDE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro displacement of 0.5 nM [3H]17-beta-estradiol from human Estrogen receptor alpha
Measurement: Ki = 8.69 nM (pChEMBL 8.0600004196167)
Descriptors: MW 441.62, ALogP 6.48, HBA 3, HBD 1, PSA 32.7, QED 0.47
Compound (SMILES): O=C(Cn1cc(C(F)(F)F)ccc1=O)NCc1cc2ccc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)cc2o1
InChIKey: BFOQDPGDCUSZAS-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of 3[H]oxytocin from human oxytocin receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 608.57, ALogP 4.69, HBA 7, HBD 1, PSA 114.09, QED 0.34
Compound (SMILES): O=C(Cn1cc(C(F)(F)F)ccc1=O)NCc1cc2cc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)cnc2o1
InChIKey: ROEAPZSMMPTWAR-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of 3[H]oxytocin from human oxytocin receptor
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 609.56, ALogP 4.09, HBA 8, HBD 1, PSA 126.98, QED 0.35
Compound (SMILES): CN(C)c1ccc(-c2cc3ncccc3c(N(C)CCCN)n2)cc1
InChIKey: WFMQFWSNRYPUHL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against spleen tyrosine kinase (SYK)
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 335.46, ALogP 3.15, HBA 5, HBD 1, PSA 58.28, QED 0.75
Compound (SMILES): O=C(O)CCCNC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1
InChIKey: VLZZRQBPFRQMMA-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [3H]N-Me-N-Leu-CCK-8 to cholecystokinin type B receptor in guinea pig brain cortex
Measurement: IC50 = 1195 nM (pChEMBL 5.920000076293945)
Descriptors: MW 526.46, ALogP 4.04, HBA 4, HBD 3, PSA 115.81, QED 0.4
Compound (SMILES): C=CCOC(=O)N[C@@H](CC(=O)O)C(=O)CCc1cc2ccccc2cc1-c1ncc[nH]1
InChIKey: XMBMMFPAVOYEOS-IBGZPJMESA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes expressed as Ki
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 421.45, ALogP 3.49, HBA 5, HBD 3, PSA 121.38, QED 0.43
Compound (SMILES): C[C@H](OC(=O)/C=C/c1ccc(O)c(O)c1)[C@H](C)OC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: GHGGDZTYWCJNIP-FLWVTIDTSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Compound was evaluated for the inhibitory concentration against HIV-1 integrase by radiolabeled oligonucleotide-based assay 3''-processing
Measurement: IC50 > 38400 nM (pChEMBL 4.415999889373779)
Descriptors: MW 414.41, ALogP 3.1, HBA 8, HBD 4, PSA 133.52, QED 0.31
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1CCCC[C@@H]1OC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: ABRIKWKVYABQBU-IATRBJTHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Compound was evaluated for the inhibitory concentration against HIV-1 integrase by radiolabeled oligonucleotide-based assay 3''-processing
Measurement: IC50 > 24800 nM (pChEMBL 4.605999946594238)
Descriptors: MW 440.45, ALogP 3.63, HBA 8, HBD 4, PSA 133.52, QED 0.3
Compound (SMILES): C=CCOC(=O)NC(CC(=O)O)C(=O)COc1cccc2ccccc12
InChIKey: COPMITYZHGYVOM-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes expressed as Ki
Measurement: Ki = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 357.36, ALogP 2.54, HBA 5, HBD 2, PSA 101.93, QED 0.67
Compound (SMILES): CC(=O)NCCc1cc2cc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)ccc2o1
InChIKey: XRXVVLLKJAPVSO-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Ability to displace [3H]oxytocin from human OT receptor (hOT)
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 461.52, ALogP 3.87, HBA 5, HBD 1, PSA 92.09, QED 0.62
Compound (SMILES): CCOC(=O)CNCC(O)COc1cccc2ccccc12
InChIKey: SFQAVXOKFGMCEK-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro ability to block beta-1 adrenergic receptor in guinea pig right atria.
Measurement: Kd = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 303.36, ALogP 1.73, HBA 5, HBD 2, PSA 67.79, QED 0.73
Compound (SMILES): NCC(=O)O
InChIKey: DHMQDGOQFOQNFH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro inhibitory activity to inhibit [3H]glycine binding to NMDA receptor
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 75.07, ALogP -0.97, HBA 2, HBD 2, PSA 63.32, QED 0.42
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H]1[C@@H](c2ccccc2)[C@H]1S(=O)(=O)c1ccccc1
InChIKey: NUVTUVJMRGASLG-HGUZUDCWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified human renin at PH 6.0
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 681.92, ALogP 4.65, HBA 8, HBD 4, PSA 145.69, QED 0.18
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(CC(=O)NCCCCCC(=O)NCCSCc3csc(N=C(N)N)n3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: OWBVDAUZBZRFGZ-UMSFTDKQSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity against gastrin receptor
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 768.97, ALogP 4.28, HBA 9, HBD 6, PSA 209.29, QED 0.05
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(CC(=O)NCCCC(=O)NCCSCc3csc(N=C(N)N)n3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: DZXJXMVVPYPVPL-YTTGMZPUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity against gastrin receptor
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 740.92, ALogP 3.5, HBA 9, HBD 6, PSA 209.29, QED 0.06
Compound (SMILES): C=CCOC(=O)NC(CC(=O)O)C(=O)COc1c(C(N)=O)ccc2ccccc12
InChIKey: WRELNNOINOLNAF-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes expressed as Ki
Measurement: Ki > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 400.39, ALogP 1.64, HBA 6, HBD 3, PSA 145.02, QED 0.51
Compound (SMILES): C=CCOC(=O)NC(CC(=O)O)C(=O)COc1ccc2ccccc2c1
InChIKey: MVNWARFOSJCYCB-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes expressed as Ki
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 357.36, ALogP 2.54, HBA 5, HBD 2, PSA 101.93, QED 0.67
Compound (SMILES): C=CCOC(=O)NC(CC(=O)O)C(=O)COc1cc(-c2ccccc2)ccc1C(N)=O
InChIKey: VIERHKUAJNHIME-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes expressed as Ki
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 426.43, ALogP 2.16, HBA 6, HBD 3, PSA 145.02, QED 0.47
Compound (SMILES): COC(=O)N[C@@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: DZCMVIOVXITEOT-OXKLTXKKSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of recombinant human FKBP12 expressed in Escherichia coli using succinyl-Ala-Phe-Pro-Phe-4-nitroanilide as substrate measured after 5 to 10 mins by spectrophotometric method
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 957.21, ALogP 5.89, HBA 14, HBD 4, PSA 224.53, QED 0.14
Compound (SMILES): C=CS(=O)(=O)[C@@H]1[C@@H](C(=O)N[C@@H](Cc2cscn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)[C@@H]1c1ccccc1
InChIKey: KEWMJRASXLMQFQ-YCYHDMSUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified human renin at PH 6.0
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 631.86, ALogP 3.73, HBA 8, HBD 4, PSA 145.69, QED 0.23
Compound (SMILES): CCCCC(=O)N[C@@H](CCC(=O)N1CCC(CCCC2CCNCC2)CC1)C(=O)O
InChIKey: LEMSUMBOIVXISF-FQEVSTJZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of [125I]- Fg binding to fibrinogen receptor of activated human platelets
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 423.6, ALogP 2.93, HBA 4, HBD 3, PSA 98.74, QED 0.45
Compound (SMILES): O=C(CCNCC(O)COc1ccccc1)OCC(F)(F)F
InChIKey: NLJJGWYKPQRHRS-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro ability to block beta-1 adrenergic receptor in guinea pig right atria.
Measurement: Kd = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 321.3, ALogP 1.51, HBA 5, HBD 2, PSA 67.79, QED 0.53
Compound (SMILES): CC(C)(C)CCCCNC(=O)c1coc(C2C3CCC(O3)C2Cc2ccccc2CCC(=O)O)n1
InChIKey: NFSKSKSPHHUGPE-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibitory binding activity against TXA2 receptor in human platelet membrane, using [3H]-SQ 29548 as the radioligand
Measurement: Kd = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 482.62, ALogP 5.14, HBA 5, HBD 2, PSA 101.66, QED 0.43
Compound (SMILES): CN(C)c1ccc(-c2cc3ncccc3c(NCCCCO)n2)cc1
InChIKey: GSKBYSKQGCNRPJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against spleen tyrosine kinase (SYK)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 336.44, ALogP 3.55, HBA 5, HBD 2, PSA 61.28, QED 0.65
Compound (SMILES): CN(C)c1ccc(-c2cc3ncccc3c(OCCCCN)n2)cc1
InChIKey: DXGHHFSCXULIMU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against spleen tyrosine kinase (SYK)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 336.44, ALogP 3.48, HBA 5, HBD 1, PSA 64.27, QED 0.67
Compound (SMILES): C=COC(=O)c1ccc(OCC(O)CNC(C)C)cc1
InChIKey: RAAOQAPYVSGGDQ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: The compound was tested in vitro for its ability to block Beta-1 adrenergic receptor in guinea pig right atria preparation
Measurement: Kd = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 279.34, ALogP 1.72, HBA 5, HBD 2, PSA 67.79, QED 0.56
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3cccc(Oc4ccccc4)c3)c2cc1OC
InChIKey: VVHLRJCWFVPVSW-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of ERK-phosphorylation by MEK-ERK in direct ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 397.43, ALogP 5.66, HBA 6, HBD 1, PSA 76.4, QED 0.45
Compound (SMILES): CC(=O)Oc1ccc(/C=C/C(=O)O[C@H](C(=O)O)[C@H](OC(=O)/C=C/c2ccc(OC(C)=O)c(OC(C)=O)c2)C(=O)O)cc1OC(C)=O
InChIKey: RMUUAKSNUFVKKT-ZLSKSLEJSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Compound was evaluated for the inhibitory concentration against HIV-1 integrase by radiolabeled oligonucleotide-based assay 3''-processing
Measurement: IC50 = 33300 nM (pChEMBL 4.480000019073486)
Descriptors: MW 642.52, ALogP 2.11, HBA 14, HBD 2, PSA 232.4, QED 0.18
Compound (SMILES): O=C(O)CCc1ccccc1CC1C2CCC(O2)C1c1nc(C(=O)NCCCCc2ccccc2)co1
InChIKey: MHYTXOVWEAYREB-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibitory binding activity against TXA2 receptor in human platelet membrane, using [3H]-SQ 29548 as the radioligand
Measurement: Kd = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 502.61, ALogP 4.95, HBA 5, HBD 2, PSA 101.66, QED 0.34
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cn1ccnc1)NC(=O)[C@H]1[C@H](c2ccccc2)[C@@H]1S(=O)(=O)C(C)C
InChIKey: SUVOULMEGDPBJQ-XFSWMMSRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified human renin at PH 6.0
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 630.85, ALogP 3.2, HBA 8, HBD 4, PSA 150.62, QED 0.24
Compound (SMILES): CC(C)(Cc1ccccc1CC1C2CCC(O2)C1c1nc(C(=O)NCCCCC2CCCCC2)co1)C(=O)O
InChIKey: DNBSROBEWRUXPM-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibitory binding activity against TXA2 receptor in human platelet membrane, using [3H]-SQ 29548 as the radioligand
Measurement: Kd = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 536.71, ALogP 6.31, HBA 5, HBD 2, PSA 101.66, QED 0.31
Compound (SMILES): COc1ccc(CC(C)N)c(OC)c1OC
InChIKey: LWDQPPLPHGXYLG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Affinity against 5-hydroxytryptamine 2B receptor in the isolated rat stomach fundus
Measurement: Kd = 8511.38 nM (pChEMBL 5.070000171661377)
Descriptors: MW 225.29, ALogP 1.6, HBA 4, HBD 1, PSA 53.71, QED 0.83
Compound (SMILES): CN[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: UMQFFYQMTCKUJM-WTBLPMODSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity was determined on cloned human somatostatin receptor-1 (hsst1)
Measurement: Kd = 811 nM (pChEMBL 6.090000152587891)
Descriptors: MW 1062.29
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O
InChIKey: SGYDRBBPYPDBRO-LAZRLQHVSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity was determined on cloned human somatostatin receptor-1 (hsst1)
Measurement: Kd = 761 nM (pChEMBL 6.119999885559082)
Descriptors: MW 1032.26
Compound (SMILES): C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](O)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: RUIMBWGGEYKRPS-UBAHACBWSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of rat liver squalene synthase(SQS)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 538.5, ALogP -0.3, HBA 10, HBD 6, PSA 217.35, QED 0.16
Compound (SMILES): C=C(CC[C@]12O[C@H](CO)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: HVJXODUTFFLCJZ-KLNZUXGYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibition of rat squalene synthase
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 676.76, ALogP 2.79, HBA 11, HBD 5, PSA 206.35, QED 0.09
Compound (SMILES): C=C(CC[C@]12O[C@H](C(C)=O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: HNDCIBOLIPKZLK-IMSSZDMLSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibitory activity against Squalene synthase from rats
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 688.77, ALogP 3.39, HBA 11, HBD 4, PSA 203.19, QED 0.11
Compound (SMILES): O=C(O)c1ccc(N2CCCC2=O)cc1
InChIKey: YDKWTEYRNMUJKC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 205.21, ALogP 1.51, HBA 2, HBD 1, PSA 57.61, QED 0.8
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC[C@@H](C(=O)N(C)[C@H](C(N)=O)[C@@H](C)O)NC1=O
InChIKey: RWYRUUWOABTOSN-JBJZNJHGSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity was determined on cloned human somatostatin receptor-1 (hsst1)
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 1046.29
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O
InChIKey: YMDVFVDSTRVRPC-DDOYJDHJSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity was determined on cloned human somatostatin receptor-1 (hsst1)
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 1048.26
Compound (SMILES): C=C(CC[C@]12O[C@H](CN)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: LYIUPABXEMMVRX-KLNZUXGYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibitory activity against Squalene synthase from rats
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 675.77, ALogP 2.76, HBA 11, HBD 5, PSA 212.14, QED 0.09
Compound (SMILES): O=C(/C=C/c1c(Cl)cccc1Cl)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CCc1ccccn1)C(=O)COc1c(Cl)cc(Cl)cc1Cl
InChIKey: WYXWQYPNOYRIGO-QFLDKNEVSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity of compound against human Cathepsin D
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 721.9, ALogP 7.6, HBA 5, HBD 2, PSA 91.76, QED 0.13
Compound (SMILES): O=C(/C=C/c1c(Cl)cccc1Cl)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CCc1cccs1)C(=O)CCc1ccc(Cl)c(Cl)c1
InChIKey: VGLZEWDKWUENFG-FAIPNFFWSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity of compound against human Cathepsin D
Measurement: Ki ~ 10000 nM (pChEMBL 5)
Descriptors: MW 690.52, ALogP 8.17, HBA 4, HBD 2, PSA 69.64, QED 0.13
Compound (SMILES): O=C(COc1c(Cl)cc(Cl)cc1Cl)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CCc1ccc2c(c1)OCO2)C(=O)CCN1C(=O)c2ccccc2C1=O
InChIKey: ZFUQKPJOTUQLNN-CONSDPRKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity of compound against human Cathepsin D
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 767.06, ALogP 5.6, HBA 8, HBD 2, PSA 134.71, QED 0.15
Compound (SMILES): COc1cccc(CC(C)N)c1OC
InChIKey: DHLWJXGSZDJWKK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from NIH3T3 cells stably expressing rat 5-hydroxytryptamine 2A receptor
Measurement: Ki = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 195.26, ALogP 1.59, HBA 3, HBD 1, PSA 44.48, QED 0.79
Compound (SMILES): CN(C)c1ccc(-c2cc3ncccc3c(NCCN)n2)cc1
InChIKey: YMTMCFUIWOGOIX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against spleen tyrosine kinase (SYK)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 307.4, ALogP 2.73, HBA 5, HBD 2, PSA 67.07, QED 0.76
Compound (SMILES): COc1ccc(-c2cc3ncccc3c(NCCCN)n2)cc1
InChIKey: XDWDNVGQYUIZEW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against spleen tyrosine kinase (SYK)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 308.39, ALogP 3.07, HBA 5, HBD 2, PSA 73.06, QED 0.68
Compound (SMILES): C=CCOC(=O)N[C@@H](CC(=O)O)C(=O)COc1cc2ccccc2cc1-c1ncc[nH]1
InChIKey: RYAFHDHSVVCELZ-KRWDZBQOSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes expressed as Ki
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 423.43, ALogP 2.93, HBA 6, HBD 3, PSA 130.61, QED 0.43
Compound (SMILES): C=CCOC(=O)NC(CC(=O)O)C(=O)COc1cc2ccccc2cc1C(=O)OC
InChIKey: RSBFRTBRPDBZBN-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes expressed as Ki
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 415.4, ALogP 2.33, HBA 7, HBD 2, PSA 128.23, QED 0.45
Compound (SMILES): C=CCOC(=O)NC(CC(=O)O)C(=O)COc1cc2ccccc2cc1C(=O)N(C)C
InChIKey: BVFSJJOMOGYPKP-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes expressed as Ki
Measurement: Ki > 28000 nM (pChEMBL 4.552999973297119)
Descriptors: MW 428.44, ALogP 2.25, HBA 6, HBD 2, PSA 122.24, QED 0.56
Compound (SMILES): O=C(O)CC(Cc1c[nH]c2ccccc12)NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1
InChIKey: JQOTYKQFFPNESQ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [3H]N-Me-N-Leu-CCK-8 to cholecystokinin type B receptor in guinea pig brain cortex
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 641.6, ALogP 5.74, HBA 4, HBD 4, PSA 131.6, QED 0.21