lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)CCC(=O)N(O)C(C)c1ccc2oc(-c3ccccc3)cc2c1
InChIKey: HZPOPGGIRUYMBZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase (5-HETE) derived from the 9000xg supernatant of RBL broken cell assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 381.43, ALogP 4.72, HBA 5, HBD 1, PSA 79.98, QED 0.36
Compound (SMILES): C[C@]12CC[C@H]3C(=CCc4cc(O)ccc43)[C@@H]1CC[C@@H]2O
InChIKey: NLLMJANWPUQQTA-UBDQQSCGSA-N
Target: Sex hormone-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P04278
Assay: Displacement of [3H]5alpha dihydrotestosterone from human sex hormone binding globulin
Measurement: Kd = 2.399 nM (pChEMBL 8.619999885559082)
Descriptors: MW 270.37, ALogP 3.53, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): CC(C)c1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: GQOQQDINYJTQDY-LKWCPCFXSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against washed rat liver microsomal HMG-CoA reductase (HMGR)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 456.49, ALogP 4.68, HBA 5, HBD 3, PSA 95.58, QED 0.43
Compound (SMILES): COC(=O)C[C@H](O)C[C@H](O)CCn1c(C(C)C)cc(-c2ccc(F)cc2)c1-c1ccc(F)cc1
InChIKey: IKPHYCNGCCFKRG-DHIUTWEWSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat liver microsomal HMG-CoA reductase
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 471.54, ALogP 5.29, HBA 5, HBD 2, PSA 71.69, QED 0.39
Compound (SMILES): CCC1C(CC(N)=O)=C2C(OCC(=O)O)=CC=CN2/C1=C\c1cccc2ccccc12
InChIKey: ZUGZAJLGZQHDOZ-BKUYFWCQSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of recombinant human secretory Phospholipase A2 (s-PLA2)
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 416.48, ALogP 4.16, HBA 4, HBD 2, PSA 92.86, QED 0.71
Compound (SMILES): O=C(O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)NCC1CCCCC1
InChIKey: FURCQFVZVJNZAB-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Tested for its receptor affinity from competition with 20 pM [125I]BH-CCK-8S for Cholecystokinin type B receptor binding sites in mouse cortical homogenates
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 389.5, ALogP 4.29, HBA 2, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): CCC1C(CC(N)=O)=C2C(OCC(=O)O)=CC=CN2/C1=C\c1cccc(Cl)c1Cl
InChIKey: MZJWBGJXCDTNJV-SXGWCWSVSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of recombinant human secretory Phospholipase A2 (s-PLA2)
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 435.31, ALogP 4.32, HBA 4, HBD 2, PSA 92.86, QED 0.67
Compound (SMILES): NC(N)=NCCCCNC(=O)[C@@H]1CS[C@H]2CC[C@H](N)C(=O)N21.O=C(O)C(F)(F)F
InChIKey: ILXXEWITDAXLCS-PUBMXKGKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition was measured against Human Thrombin.
Measurement: Ki = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 328.44, ALogP -1.45, HBA 5, HBD 4, PSA 139.83, QED 0.27
Compound (SMILES): Fc1ccc(C(OCCNCCCNCCc2ccccc2)c2ccc(F)cc2)cc1
InChIKey: AFTYGKFAHDIZJA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [125I]RTI-55 binding at Dopamine transporter (DAT) expressed in HEK cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 424.54, ALogP 4.88, HBA 3, HBD 2, PSA 33.29, QED 0.38
Compound (SMILES): O=C(Cc1ccccc1)NCCCNCCOC(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: DBQULVOZIKDPMG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [125I]RTI-55 binding at Dopamine transporter (DAT) expressed in HEK cells
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 438.52, ALogP 4.41, HBA 3, HBD 2, PSA 50.36, QED 0.41
Compound (SMILES): O=C(NCC1C2CC3CC(C2)CC1C3)C1C2c3ccccc3C(c3ccccc32)C1C(=O)N1CCC[C@@H]1C(=O)O
InChIKey: ZAYXSRZXDHJYTC-NGYADYIBSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Tested for its receptor affinity from competition with 20 pM [125I]BH-CCK-8S for Cholecystokinin type B receptor binding sites in mouse cortical homogenates
Measurement: Ki = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 538.69, ALogP 4.77, HBA 3, HBD 2, PSA 86.71, QED 0.57
Compound (SMILES): CN(CCOC(c1ccc(F)cc1)c1ccc(F)cc1)CCN(C)CCOC(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: LDCWRCFCYHTIGC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [125I]RTI-55 binding at Dopamine transporter (DAT) expressed in HEK cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 580.67, ALogP 7.02, HBA 4, HBD 0, PSA 24.94, QED 0.14
Compound (SMILES): O=C([O-])C[C@H](O)C[C@H](O)CCn1c(C(F)(F)F)nc(-c2ccc(F)cc2)c1-c1ccc(F)cc1.[Na+]
InChIKey: MNJGCGNZVBZONN-JAXOOIEVSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against washed rat liver microsomal HMG-CoA reductase (HMGR)
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 484.42, ALogP 4.49, HBA 5, HBD 3, PSA 95.58, QED 0.39
Compound (SMILES): CC(=O)OCC(=O)N(O)C(C)c1ccc2oc(-c3ccccc3)cc2c1
InChIKey: XWMCOEYQRSPVOG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase (5-HETE) derived from the 9000xg supernatant of RBL broken cell assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 353.37, ALogP 3.94, HBA 5, HBD 1, PSA 79.98, QED 0.43
Compound (SMILES): COC(=O)CCCC(=O)N(O)C(C)c1ccc2oc(-c3cc(OC)c(OC)c(OC)c3)cc2c1
InChIKey: VOBNSUPZKJYZOJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase (5-HETE) derived from the 9000xg supernatant of RBL broken cell assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 471.51, ALogP 4.75, HBA 8, HBD 1, PSA 107.67, QED 0.26
Compound (SMILES): S=C(NCC1CCN(CC2COc3ccccc3O2)CC1)Nc1ccccc1
InChIKey: RNSJPUZYZKKDCL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of specific binding of [3H]-YM 09151-2 to Dopamine receptor D2 site in rat striatal tissue.
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 397.54, ALogP 3.53, HBA 4, HBD 2, PSA 45.76, QED 0.75
Compound (SMILES): O=C(NCCCC1CCN(CC2COc3ccccc3O2)CC1)Nc1ccccc1
InChIKey: ZLOMGHVTJDXSST-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of specific binding of [3H]-YM 09151-2 to Dopamine receptor D2 site in rat striatal tissue.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 409.53, ALogP 4.14, HBA 4, HBD 2, PSA 62.83, QED 0.67
Compound (SMILES): O=C(NCC1CCN(CC2COc3ccccc3O2)CC1)Nc1ccccc1
InChIKey: ZMBZINVTWBFKMC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of specific binding of [3H]-YM 09151-2 to Dopamine receptor D2 site in rat striatal tissue.
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 381.48, ALogP 3.36, HBA 4, HBD 2, PSA 62.83, QED 0.83
Compound (SMILES): O=C([O-])C[C@H](O)C[C@H](O)CCn1c(C(F)(F)F)nc(-c2ccc(C(F)(F)F)cc2)c1-c1ccc(F)cc1.[Na+]
InChIKey: UEOFRCMKSMLALV-JAXOOIEVSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against washed rat liver microsomal HMG-CoA reductase (HMGR)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 534.43, ALogP 5.37, HBA 5, HBD 3, PSA 95.58, QED 0.32
Compound (SMILES): CCCC(C)Cc1c(CC)c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn12
InChIKey: RYGQFSKYKSZFMX-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic screening assay.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 374.44, ALogP 2.61, HBA 5, HBD 2, PSA 111.1, QED 0.49
Compound (SMILES): NC(N)=NCCCNC(=O)[C@@H]1CS[C@H]2CC[C@@H](N)C(=O)N21.O=C(O)C(F)(F)F
InChIKey: UZQIKIUBTZPCAO-KEMIKLHMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition was measured against Human Thrombin.
Measurement: Ki = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 314.42, ALogP -1.84, HBA 5, HBD 4, PSA 139.83, QED 0.27
Compound (SMILES): O=C1CN(CCOC(c2ccccc2)c2ccccc2)CCN1CCCc1ccccc1
InChIKey: KSRAFZQYEJWAQE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [125I]RTI-55 binding at Dopamine transporter (DAT) expressed in HEK cells
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 428.58, ALogP 4.57, HBA 3, HBD 0, PSA 32.78, QED 0.47
Compound (SMILES): N=C(N)NCCCNC(=O)[C@@H]1CS[C@H]2CC[C@H](NS(=O)(=O)Cc3ccccc3)C(=O)N21.O=C(O)C(F)(F)F
InChIKey: SFYGUCXIALDIAY-NLQWVURJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition was measured against Human Thrombin.
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 468.61, ALogP -0.47, HBA 6, HBD 5, PSA 157.48, QED 0.19
Compound (SMILES): NC(N)=NCCCCNC(=O)[C@@H]1CS[C@H]2CC[C@@H](N)C(=O)N21.O=C(O)C(F)(F)F
InChIKey: ILXXEWITDAXLCS-RDTSDOJCSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition was measured against Human Thrombin.
Measurement: Ki = 62400 nM (pChEMBL 4.210000038146973)
Descriptors: MW 328.44, ALogP -1.45, HBA 5, HBD 4, PSA 139.83, QED 0.27
Compound (SMILES): N=C(N)NCCCNC(=O)[C@@H]1CS[C@H]2CC[C@H](NS(=O)(=O)c3cccc4ccccc34)C(=O)N21.O=C(O)C(F)(F)F
InChIKey: PFLZMOIIUQZDNV-QMBKNIKNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition was measured against Human Thrombin.
Measurement: Ki = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 504.64, ALogP 0.54, HBA 6, HBD 5, PSA 157.48, QED 0.2
Compound (SMILES): O=C([O-])C[C@H](O)C[C@H](O)CCn1c(C(F)(F)F)nc(-c2ccccc2)c1-c1ccc(F)cc1.[Na+]
InChIKey: QAEDHMXFVFOGOQ-JAXOOIEVSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against washed rat liver microsomal HMG-CoA reductase (HMGR)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 466.43, ALogP 4.35, HBA 5, HBD 3, PSA 95.58, QED 0.41
Compound (SMILES): O=C([O-])C[C@H](O)C[C@H](O)CCn1c(C(F)(F)F)nc(-c2cccc(Cl)c2)c1-c1ccc(F)cc1.[Na+]
InChIKey: GQUZVQIVNZAPND-JAXOOIEVSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against washed rat liver microsomal HMG-CoA reductase (HMGR)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 500.88, ALogP 5.01, HBA 5, HBD 3, PSA 95.58, QED 0.36
Compound (SMILES): CCC1C(CC(N)=O)=C2C(OCC(=O)O)=CC=CN2/C1=C\c1ccccc1-c1ccccc1
InChIKey: HWZSPQKHQXMRHQ-HAHDFKILSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of recombinant human secretory Phospholipase A2 (s-PLA2)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 442.52, ALogP 4.68, HBA 4, HBD 2, PSA 92.86, QED 0.62
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1CC1CCCC1
InChIKey: ZIXOVDCGSHTMRG-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic screening assay.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 372.42, ALogP 2.37, HBA 5, HBD 2, PSA 111.1, QED 0.55
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1CC1CCCCC1
InChIKey: WBGUMLHILZIOQS-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic screening assay.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 386.45, ALogP 2.76, HBA 5, HBD 2, PSA 111.1, QED 0.54
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N(C(C)=O)[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)[C@@H](C)CC
InChIKey: PHGPLBKCZTYPBD-OHGQXCGUSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of l25I-PYY from Neuropeptide Y receptor type 1 of human neuroblastoma SK-N-MC cells
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 4237.76
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C(C)=O)[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O)[C@@H](C)CC
InChIKey: PDZLUGWJXOQENN-SYNTYFRBSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of l25I-PYY from Neuropeptide Y receptor type 1 of human neuroblastoma SK-N-MC cells
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 3558.07
Compound (SMILES): COc1cccc(-c2c(-c3ccc(F)cc3)nc(C(F)(F)F)n2CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c1.[Na+]
InChIKey: KYISMQVTJCXIBX-JAXOOIEVSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against washed rat liver microsomal HMG-CoA reductase (HMGR)
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 496.46, ALogP 4.36, HBA 6, HBD 3, PSA 104.81, QED 0.36
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C[C@H]1CCNC1=O)C(=O)Cn1[nH]c(=O)c2ccccc2c1=O
InChIKey: AOJDRYAPCIKYOT-DUKFBQLDSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Reversible inhibitory activity against Protease
Measurement: IC50 = 62600 nM (pChEMBL 4.199999809265137)
Descriptors: MW 627.7, ALogP -1.17, HBA 9, HBD 6, PSA 217.43, QED 0.15
Compound (SMILES): CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: OUCSEDFVYPBLLF-KAYWLYCHSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG-CoA Reductase (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 540.64, ALogP 6.79, HBA 5, HBD 2, PSA 80.56, QED 0.24
Compound (SMILES): CCC(=O)N(c1ccccc1)[C@H]1CCN(C[C@H](O)c2ccccc2)C[C@H]1C
InChIKey: FRPRNNRJTCONEC-COPCDDAFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against Opioid receptor mu 1
Measurement: Ki = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 366.51, ALogP 3.87, HBA 3, HBD 1, PSA 43.78, QED 0.84
Compound (SMILES): CCC(=O)N(c1ccccc1)[C@@H]1CCN(C[C@H](O)c2ccccc2)C[C@@H]1C
InChIKey: FRPRNNRJTCONEC-BWAGFHJFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against Opioid receptor mu 1
Measurement: Ki = 47.7 nM (pChEMBL 7.320000171661377)
Descriptors: MW 366.51, ALogP 3.87, HBA 3, HBD 1, PSA 43.78, QED 0.84
Compound (SMILES): CCC(=O)N(c1ccccc1)[C@H]1CCN(C[C@@H](O)c2ccccc2)C[C@@H]1C
InChIKey: FRPRNNRJTCONEC-YUXAGFNASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Inhibition against Opioid receptor mu 1 using [3H]- DAMGO radioligand.
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 366.51, ALogP 3.87, HBA 3, HBD 1, PSA 43.78, QED 0.84
Compound (SMILES): CCC(=O)N(c1ccccc1)[C@@H]1CCN(C[C@@H](O)c2ccccc2)C[C@H]1C
InChIKey: FRPRNNRJTCONEC-STZQEDGTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against Opioid receptor mu 1
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 366.51, ALogP 3.87, HBA 3, HBD 1, PSA 43.78, QED 0.84
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3ccc(Cl)cc3)c(C)nn12
InChIKey: DOPVGJROKFQOTD-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to the cloned human corticotropin releasing factor receptor 1
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 356.9, ALogP 5.29, HBA 4, HBD 0, PSA 33.43, QED 0.6
Compound (SMILES): O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c2c(nn1-c1ccc(F)cc1)C(Cc1ccc(Cl)cc1)CCC2.[Na+]
InChIKey: ITKFOXZFKLPWBT-OINHZWJRSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against partially purified rat liver HMG-CoA reductase in vitro; 0.07-0.27
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 498.98, ALogP 4.93, HBA 5, HBD 3, PSA 95.58, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN(CCc2ccccc2)C(=O)OCc2ccncc2)cc1
InChIKey: RRAUHAGIBVIQQP-NDEPHWFRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-1 protease was determined
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 581.74, ALogP 4.51, HBA 7, HBD 1, PSA 109.27, QED 0.3
Compound (SMILES): CC(c1ccc2oc(-c3ccccc3)cc2c1)N(O)C(N)=O
InChIKey: WEIXJIIQBDDVTD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase (5-HETE) derived from the 9000xg supernatant of RBL broken cell assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 296.33, ALogP 3.93, HBA 3, HBD 2, PSA 79.7, QED 0.57
Compound (SMILES): CCCCc1cc2cc(C(C)N(O)C(=O)CCCC(=O)OC)ccc2o1
InChIKey: NUHRVUGGYSDMGT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase (5-HETE) derived from the 9000xg supernatant of RBL broken cell assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 361.44, ALogP 4.4, HBA 5, HBD 1, PSA 79.98, QED 0.41
Compound (SMILES): CCC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N(C)[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: NPACAWUVVMTQHW-KGMJBNTPSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of l25I-PYY from Neuropeptide Y receptor type 1 of human neuroblastoma SK-N-MC cells
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 2388.81
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN(CCc2ccccc2)C(=O)OC2CCS(=O)(=O)C2)cc1
InChIKey: IUQIOINRWSUNRB-PVCWFJFTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-1 protease was determined
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 608.78, ALogP 3.11, HBA 8, HBD 1, PSA 130.52, QED 0.37
Compound (SMILES): NC(N)=NCCCNC(=O)[C@@H]1CS[C@H]2CC[C@H](N)C(=O)N21.O=C(O)C(F)(F)F
InChIKey: UZQIKIUBTZPCAO-YWUTZLAHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition was measured against Human Thrombin.
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 314.42, ALogP -1.84, HBA 5, HBD 4, PSA 139.83, QED 0.27
Compound (SMILES): Cc1cccc(-c2nc(C(F)(F)F)n(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2-c2ccc(F)cc2)c1.[Na+]
InChIKey: DBTAGCMKORESLE-STYNFMPRSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against washed rat liver microsomal HMG-CoA reductase (HMGR)
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 480.46, ALogP 4.66, HBA 5, HBD 3, PSA 95.58, QED 0.39
Compound (SMILES): CN(CCOC(c1ccccc1)c1ccccc1)CCN(C)CCc1ccc(F)cc1
InChIKey: NVIYCTHUJATAOR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [125I]RTI-55 binding at Dopamine transporter (DAT) expressed in HEK cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 420.57, ALogP 5.04, HBA 3, HBD 0, PSA 15.71, QED 0.41
Compound (SMILES): COc1ccc(-c2nc(C(F)(F)F)n(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2-c2ccc(F)cc2)cc1.[Na+]
InChIKey: WUDNAMARKOPQRR-JAXOOIEVSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against washed rat liver microsomal HMG-CoA reductase (HMGR)
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 496.46, ALogP 4.36, HBA 6, HBD 3, PSA 104.81, QED 0.36
Compound (SMILES): Cc1cc(C)cc(-c2nc(C(F)(F)F)n(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2-c2ccc(F)cc2)c1.[Na+]
InChIKey: MEMLLQXKFJUQIF-GZJHNZOKSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against washed rat liver microsomal HMG-CoA reductase (HMGR)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 494.49, ALogP 4.97, HBA 5, HBD 3, PSA 95.58, QED 0.37
Compound (SMILES): Cc1ccc(-c2c(-c3ccc(F)cc3)nc(C(F)(F)F)n2CC[C@@H](O)C[C@@H](O)CC(=O)[O-])cc1.[Na+]
InChIKey: QJRRNQQHXDKNOF-STYNFMPRSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against washed rat liver microsomal HMG-CoA reductase (HMGR)
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 480.46, ALogP 4.66, HBA 5, HBD 3, PSA 95.58, QED 0.39
Compound (SMILES): CN(CCCc1ccccc1)CCCN(C)CCOC(c1ccccc1)c1ccccc1
InChIKey: WGJCAKQLYZFCSH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [125I]RTI-55 binding at Dopamine transporter (DAT) expressed in HEK cells
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 430.64, ALogP 5.68, HBA 3, HBD 0, PSA 15.71, QED 0.33
Compound (SMILES): O=C([O-])C[C@H](O)C[C@H](O)CCn1c(C(F)(F)F)nc(-c2ccc(F)cc2)c1-c1cccc(Cl)c1.[Na+]
InChIKey: REGSCLZCABHBMA-JAXOOIEVSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against washed rat liver microsomal HMG-CoA reductase (HMGR)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 500.88, ALogP 5.01, HBA 5, HBD 3, PSA 95.58, QED 0.36
Compound (SMILES): Ic1cncc(OC[C@@H]2CCN2)c1
InChIKey: RKVRGRXOYDTUEY-QMMMGPOBSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 290.1, ALogP 1.43, HBA 3, HBD 1, PSA 34.15, QED 0.86
Compound (SMILES): Ic1ccc(OC[C@@H]2CCN2)cn1
InChIKey: NJZWWEKGNJAWTP-ZETCQYMHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for alpha4 beta-2 nAChR using [3H]epibatidine in rat brain
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 290.1, ALogP 1.43, HBA 3, HBD 1, PSA 34.15, QED 0.68
Compound (SMILES): CCc1cccc(CC)c1NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC(C)C)cc1
InChIKey: LZIKFQTYKMMZSV-FUKIBTTHSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human Endothelin A receptor (hET -A)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 558.68, ALogP 5.81, HBA 6, HBD 2, PSA 97.33, QED 0.32
Compound (SMILES): CCCOc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)Nc2c(CC)cccc2CC)cc1
InChIKey: LQEHCKYYIXQEBM-FUKIBTTHSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Eurofins cellular functional assay - Antagonist (EDNRB)
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 558.68, ALogP 5.81, HBA 6, HBD 2, PSA 97.33, QED 0.31
Compound (SMILES): C#CCN(CC1CCc2nc(N)nc(N)c2C1)c1cc(OC)c(OC)c(OC)c1
InChIKey: GSNSXRQZCOZUTN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against purified dihydrofolate reductase from Pneumocystis carinii.
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 397.48, ALogP 1.91, HBA 8, HBD 2, PSA 108.75, QED 0.68
Compound (SMILES): CN1CC(=O)n2c(cc3ccccc32)C1=O
InChIKey: CGPCCXIXLGOIDA-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into recombinant human Ha-Ras-CVLS by farnesyl transferase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 214.22, ALogP 1.37, HBA 3, HBD 0, PSA 42.31, QED 0.66
Compound (SMILES): CC(C)C[C@@H]1CN[C@@H](CCC(N)OCc2ccccc2)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)NCCC(=O)N1
InChIKey: ODUGGCPFCFGPGB-VFKLWNSCSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79218
Assay: Antagonist activity at NK-2 tachykinin receptors in rabbit pulmonary artery
Measurement: Kd = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 852.05, ALogP 1.96, HBA 9, HBD 9, PSA 251.66, QED 0.08
Compound (SMILES): CC(C)C[C@@H]1CN[C@@H](Cc2ccccc2)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)NCCC(=O)N1
InChIKey: SBNHYQCMMRRNSC-GPGBMJNMSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79218
Assay: Antagonist activity at NK-2 tachykinin receptors in rabbit pulmonary artery
Measurement: Kd = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 778.96, ALogP 1.92, HBA 7, HBD 8, PSA 216.41, QED 0.11
Compound (SMILES): CC(C)C[C@@H]1CN[C@@H](CC(C)C)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)NCCC(=O)N1
InChIKey: DWPNGIXRJQQAFI-LTWKBGODSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79218
Assay: Antagonist activity at NK-2 tachykinin receptors in rabbit pulmonary artery
Measurement: Kd = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 744.94, ALogP 1.73, HBA 7, HBD 8, PSA 216.41, QED 0.15
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NCC3CCC(CNc4ccnc(Cl)n4)CC3)o1)C(C)(C)CCC2(C)C
InChIKey: QHSAJXIJFPRVCF-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity towards human gonadotropin-releasing hormone receptor
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 563.19, ALogP 7.62, HBA 5, HBD 2, PSA 80.05, QED 0.28
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NC[C@H]3CC[C@H](CNc4ccnc(NC[C@@H]5CCCO5)n4)CC3)o1)C(C)(C)CCC2(C)C
InChIKey: GKXQDVVMFQLVAT-VWYPKUQYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity towards human gonadotropin-releasing hormone receptor
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 627.87, ALogP 7.56, HBA 7, HBD 3, PSA 101.31, QED 0.2
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NCC3CCCC(Nc4nccc(NCC5CCCO5)n4)C3)o1)C(C)(C)CCC2(C)C
InChIKey: YZPUERUGSPVMHC-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity towards human gonadotropin-releasing hormone receptor
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 613.85, ALogP 7.31, HBA 7, HBD 3, PSA 101.31, QED 0.22
Compound (SMILES): CC(c1ccc2oc(-c3ccccc3)cc2c1)N(O)C(=O)c1cccs1
InChIKey: LMYKQFHWEXWQIL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase (5-HETE) derived from the 9000xg supernatant of RBL broken cell assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 363.44, ALogP 5.75, HBA 4, HBD 1, PSA 53.68, QED 0.37
Compound (SMILES): COc1cccc2c1CC1C(=O)N(C)CC(=O)N21
InChIKey: ZJOTVAYTCJHWQQ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into recombinant human Ha-Ras-CVLS by farnesyl transferase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 246.27, ALogP 0.42, HBA 3, HBD 0, PSA 49.85, QED 0.72
Compound (SMILES): COC(=O)CCCC(=O)N(O)C(C)c1ccc2oc(-c3ccccc3)cc2c1
InChIKey: KOEXUULRWRBMQW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase (5-HETE) derived from the 9000xg supernatant of RBL broken cell assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 381.43, ALogP 4.72, HBA 5, HBD 1, PSA 79.98, QED 0.36
Compound (SMILES): COc1ccc(C(=O)N(O)C(C)c2ccc3oc(-c4ccccc4)cc3c2)cc1OC
InChIKey: BHSYNSAOHRDZIS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase (5-HETE) derived from the 9000xg supernatant of RBL broken cell assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 417.46, ALogP 5.71, HBA 5, HBD 1, PSA 72.14, QED 0.32
Compound (SMILES): O=C(Cc1ccccc1)NCCNCCOC(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: ZOVQSSMFGDAFDJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [125I]RTI-55 binding at Dopamine transporter (DAT) expressed in HEK cells
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 424.49, ALogP 4.02, HBA 3, HBD 2, PSA 50.36, QED 0.46
Compound (SMILES): O=C(Cc1ccc(F)cc1)NCCNCCOC(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: AWHFBFFVXKIBQI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [125I]RTI-55 binding at Dopamine transporter (DAT) expressed in HEK cells
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 442.48, ALogP 4.16, HBA 3, HBD 2, PSA 50.36, QED 0.44
Compound (SMILES): Cc1cccc(-c2c(-c3ccc(F)cc3)nc(C(F)(F)F)n2CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c1.[Na+]
InChIKey: BRHOHECLHOVHAV-STYNFMPRSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against washed rat liver microsomal HMG-CoA reductase (HMGR)
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 480.46, ALogP 4.66, HBA 5, HBD 3, PSA 95.58, QED 0.39
Compound (SMILES): O=C([O-])C[C@H](O)C[C@H](O)CCn1c(C(F)(F)F)nc(-c2ccc(F)cc2)c1-c1ccccc1.[Na+]
InChIKey: SAPNCLMOHOSTLD-JAXOOIEVSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against washed rat liver microsomal HMG-CoA reductase (HMGR)
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 466.43, ALogP 4.35, HBA 5, HBD 3, PSA 95.58, QED 0.41
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: VLTFYLYXMZPPGW-AQJXLSMYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Release of beta-glucuronidase from human polymorphonuclear leukocytes(PMN)
Measurement: EC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 1171.43
Compound (SMILES): CC(C)c1c(C(=O)OCc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: NPHAJEJFRVQYNE-VSGBNLITSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase activity in partially purified rat liver
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 555.65, ALogP 6.9, HBA 6, HBD 1, PSA 77.76, QED 0.23
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN(CCc2ccccc2)C(=O)OCc2cncs2)cc1
InChIKey: QCXXEOOAFAENRQ-VWLOTQADSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-1 protease was determined
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 587.76, ALogP 4.58, HBA 8, HBD 1, PSA 109.27, QED 0.29
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN(CCc2ccccc2)C(=O)OCc2ccccc2)cc1
InChIKey: PHYWHJLRRUMFCW-LJAQVGFWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-1 protease was determined
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 580.75, ALogP 5.12, HBA 6, HBD 1, PSA 96.38, QED 0.28
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN(CCc2ccccc2)C(=O)N[C@H](C(=O)OCc2ccccc2)C(C)C)cc1
InChIKey: DMJCWBOVSXFTEC-SHUZPENHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-1 protease was determined
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 679.88, ALogP 5.26, HBA 7, HBD 2, PSA 125.48, QED 0.19
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN(CCc2ccccc2)C(=O)Cc2cccc(O)c2C)cc1
InChIKey: JDIRUGMVMRZIOA-LJAQVGFWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-1 protease was determined
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 594.77, ALogP 4.57, HBA 6, HBD 2, PSA 107.38, QED 0.28
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN(CCc2ccccc2)C(=O)Cc2cncc(NS(N)(=O)=O)c2)cc1
InChIKey: CYCPKNIMVMVBKH-NDEPHWFRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-1 protease was determined
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 659.83, ALogP 2.56, HBA 8, HBD 3, PSA 172.23, QED 0.21
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN(CCc2ccccc2)C(=O)Cc2ccncc2NS(N)(=O)=O)cc1
InChIKey: DEBDNXVODIGZKE-MHZLTWQESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-1 protease was determined
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 659.83, ALogP 2.56, HBA 8, HBD 3, PSA 172.23, QED 0.21
Compound (SMILES): CC(c1ccc2oc(-c3ccccc3)cc2c1)N(O)C(=O)c1ccco1
InChIKey: JFOIKPMWKNWOOJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase (5-HETE) derived from the 9000xg supernatant of RBL broken cell assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 347.37, ALogP 5.29, HBA 4, HBD 1, PSA 66.82, QED 0.4
Compound (SMILES): COc1cccc(OC)c1C(=O)N(O)C(C)c1ccc2oc(-c3ccccc3)cc2c1
InChIKey: SYPMGYPRTABEBO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase (5-HETE) derived from the 9000xg supernatant of RBL broken cell assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 417.46, ALogP 5.71, HBA 5, HBD 1, PSA 72.14, QED 0.32
Compound (SMILES): CC(c1ccc2oc(-c3ccccc3)cc2c1)N(O)C(=O)c1ccccc1
InChIKey: FONLIUWCOLJQCM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase (5-HETE) derived from the 9000xg supernatant of RBL broken cell assay
Measurement: IC50 = 4830 nM (pChEMBL 5.320000171661377)
Descriptors: MW 357.41, ALogP 5.69, HBA 3, HBD 1, PSA 53.68, QED 0.38
Compound (SMILES): CCCCN(CC)c1cc(C)nc2c1c(C)c(C)n2-c1c(C)cc(C)cc1C
InChIKey: MULBKUIZDWUGKN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to the cloned human corticotropin releasing factor receptor 1
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 377.58, ALogP 6.5, HBA 3, HBD 0, PSA 21.06, QED 0.49
Compound (SMILES): O=C([O-])C[C@H](O)C[C@H](O)CCn1c(C(F)(F)F)nc(-c2cccnc2)c1-c1ccc(F)cc1.[Na+]
InChIKey: RGSKQFJOMLIAIF-GBNZRNLASA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against washed rat liver microsomal HMG-CoA reductase (HMGR)
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 467.42, ALogP 3.75, HBA 6, HBD 3, PSA 108.47, QED 0.41
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NCc3cccc(CNc4nccc(NC[C@@H]5CCCO5)n4)c3)o1)C(C)(C)CCC2(C)C
InChIKey: UDDPYAUUOAMMFB-PMERELPUSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity towards human gonadotropin-releasing hormone receptor
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 621.83, ALogP 7.45, HBA 7, HBD 3, PSA 101.31, QED 0.16
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NCc3cccc(CNc4nccc(NC[C@H]5CCCO5)n4)c3)o1)C(C)(C)CCC2(C)C
InChIKey: UDDPYAUUOAMMFB-SSEXGKCCSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity towards human gonadotropin-releasing hormone receptor
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 621.83, ALogP 7.45, HBA 7, HBD 3, PSA 101.31, QED 0.16
Compound (SMILES): CCOc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)Nc2c(CC)cccc2CC)cc1
InChIKey: RNNCMVHNZGHSLY-ICTSCBFQSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human Endothelin A receptor (hET -A)
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 544.65, ALogP 5.42, HBA 6, HBD 2, PSA 97.33, QED 0.35
Compound (SMILES): CCc1cc(C(=O)O)cc(CC)c1NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: SRYQEUIBRIIYSG-MLWJCNIFSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human Endothelin A receptor (hET -A)
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 574.63, ALogP 4.73, HBA 7, HBD 3, PSA 134.63, QED 0.31
Compound (SMILES): CCc1cc(CC)c(NC(=O)CN2C[C@H](c3ccc4c(c3)OCO4)[C@@H](C(=O)O)[C@@H]2c2ccc(OC)cc2)c(CC)c1
InChIKey: BYIKTFONIZDLEI-FUKIBTTHSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human Endothelin A receptor (hET -A)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 558.68, ALogP 5.59, HBA 6, HBD 2, PSA 97.33, QED 0.33
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: ZEWLJLWJGKUOCE-UTALAWHWSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Ability to induce shape change (polarization) in human polymorphonuclear leukocytes (PMN)
Measurement: EC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 1244.44
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: GLRNBVXDKNGXIZ-NJUBILFWSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Ability to induce shape change (polarization) in human polymorphonuclear leukocytes (PMN)
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 1303.55
Compound (SMILES): COc1cc(CN(C)CC2CCc3nc(N)nc(N)c3C2)cc(OC)c1OC
InChIKey: ZONAULPBABNWOR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against purified DHFR (Dihydrofolate reductase) from Pneumocystis carinii.
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 387.48, ALogP 1.9, HBA 8, HBD 2, PSA 108.75, QED 0.74
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN(CCc2ccccc2)C(=O)Oc2ccccc2)cc1
InChIKey: FHBWTMUSDPDZRJ-MHZLTWQESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-1 protease was determined
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 566.72, ALogP 4.98, HBA 6, HBD 1, PSA 96.38, QED 0.31
Compound (SMILES): O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)NCc1ccccc1
InChIKey: AZTPXOVZDKZKIX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of specific binding of [3H]-YM 09151-2 to Dopamine receptor D2 site in rat striatal tissue.
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 409.53, ALogP 3.43, HBA 4, HBD 2, PSA 62.83, QED 0.74
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(-c2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1
InChIKey: FDHOXGIXMNBPSE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibitory activity against v-Abl tyrosine kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.9, ALogP 5.76, HBA 6, HBD 3, PSA 104.82, QED 0.38
Compound (SMILES): CCOC(=O)c1ccc(OC(=O)c2cc3c(cc2C)N(C)CCC3(C)C)cc1
InChIKey: NHPSIGTUSHGWRX-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activation in CV-1 cells expressing Retinoic acid receptor RAR beta
Measurement: EC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 381.47, ALogP 4.51, HBA 5, HBD 0, PSA 55.84, QED 0.58
Compound (SMILES): O=c1[nH]c2ccccc2n2c(=O)n(-c3ccc(O)cc3)nc12
InChIKey: KHGCQSCIWKUGDL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against human adenosine A1 receptor expressed in CHO cells using [3H]CHA
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 294.27, ALogP 1.03, HBA 6, HBD 2, PSA 92.39, QED 0.55
Compound (SMILES): CC(C)CCN1C(=O)C(NC(=O)Nc2cccc(N(C)C)c2)C(=O)N(c2ccccc2F)c2ccccc21
InChIKey: CSLQDBKCYLRNLU-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B receptor of guinea pig cerebral cortex membranes
Measurement: Ki = 0.2089 nM (pChEMBL 9.680000305175781)
Descriptors: MW 517.61, ALogP 5.14, HBA 4, HBD 2, PSA 84.99, QED 0.43
Compound (SMILES): O=C(O)CCCCO/N=C(/C1CCCCC1)C(Cc1cccc(F)c1)n1ccnc1
InChIKey: PAMPZFDGHIGNHW-RWEWTDSWSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane-A2 receptor binding affinity to displace by 50% [3H]-SQ 29548 binding from washed human platelets
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 415.51, ALogP 5.01, HBA 5, HBD 1, PSA 76.71, QED 0.32
Compound (SMILES): CS(=O)(=O)NCc1ccccc1N1CCN(C(=O)COc2ccc3[nH]cc(CCN)c3c2)CC1
InChIKey: WLZMILLXHAVQCT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity for cloned human 5-hydroxytryptamine 1D receptor beta
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 485.61, ALogP 1.45, HBA 6, HBD 3, PSA 120.76, QED 0.42
Compound (SMILES): CN1CCC(O)(c2ccc(Cl)c(Cl)c2)C(C(=O)c2ccc(Cl)c(Cl)c2)C1
InChIKey: NQHSMRHMUBKGPZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA Uptake at dopamine transporter in rat cortex was measured by liquid scintillation spectrometry
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 433.16, ALogP 5.32, HBA 3, HBD 1, PSA 40.54, QED 0.67
Compound (SMILES): Nc1cccc(-c2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)c1
InChIKey: WXPDCELKHNMODS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibitory activity against v-Abl tyrosine kinase
Measurement: IC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 336.79, ALogP 4, HBA 5, HBD 3, PSA 92.51, QED 0.49
Compound (SMILES): O=[N+]([O-])c1cccc(-c2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)c1
InChIKey: BJCWVHPCCLIDDY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibitory activity against v-Abl tyrosine kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.77, ALogP 4.33, HBA 6, HBD 2, PSA 109.63, QED 0.41
Compound (SMILES): Oc1ccc(-c2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1
InChIKey: DTGDQRLXHBUCRM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibitory activity against v-Abl tyrosine kinase
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 337.77, ALogP 4.12, HBA 5, HBD 3, PSA 86.72, QED 0.52
Compound (SMILES): O=C(CCCCO/N=C(\C1CCCCC1)C(Cc1ccccc1)n1ccnc1)NO
InChIKey: RJSRCHMQORNRKZ-WNAAXNPUSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane-A2 receptor binding affinity to displace by 50% [3H]-SQ 29548 binding from washed human platelets
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 412.53, ALogP 4.3, HBA 6, HBD 2, PSA 88.74, QED 0.25
Compound (SMILES): CC(C)C[C@@H](C(=O)NCC(N)=O)N1CC(=O)N2CCC[C@H]2C1=O
InChIKey: DNVVWPSQSKLWQF-QWRGUYRKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Inhibitory constant of compound in absence of Gpp(NH)p calculated for the low affinity components of the [3H]spiroperidol binding to Dopamine receptor D2
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 324.38, ALogP -1.16, HBA 4, HBD 2, PSA 112.81, QED 0.64
Compound (SMILES): CCOC(=O)CCCOc1ccc(NC(=O)NC2C(=O)N(CC34C[C@H]5C[C@@H](C3)C[C@@H](C4)C5)c3ccccc3N(c3ccccc3)C2=O)cc1
InChIKey: PIVSSETYMCBHRN-ONBVONMSSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B receptor of guinea pig cerebral cortex membranes
Measurement: Ki = 5.248 nM (pChEMBL 8.279999732971191)
Descriptors: MW 664.8, ALogP 6.83, HBA 6, HBD 2, PSA 117.28, QED 0.13