lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2C(c2ccccc2)C1.Cl
InChIKey: OYCAEWMSOPMASE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 287.79, ALogP 3.67, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): Cl.NCC(CCCCSc1ccc2ccccc2c1)c1ccc(F)cc1
InChIKey: KAVBHBQTRZADBZ-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04055
Assay: Inhibitory activity against polymorphonuclear cell phospholipase-A2 in rat
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 353.51, ALogP 5.98, HBA 2, HBD 1, PSA 26.02, QED 0.4
Compound (SMILES): Br.CCOC(=O)C1CCN(Cc2cc3nc(O)c(O)nc3cc2[N+](=O)[O-])CC1
InChIKey: NRYBMABLCWGZHX-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Tested for in vitro binding affinity against glycine-bining site of NMDA receptor using [3H]MDL-105519 binding assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 376.37, ALogP 1.72, HBA 9, HBD 2, PSA 138.92, QED 0.45
Compound (SMILES): Cc1ccc(C(C(=O)N(C)[C@H](CN2CC[C@H](O)C2)c2ccccc2)c2ccc(C)cc2)cc1.Cl
InChIKey: JAZIAFZZMXUTNU-MFHXMFJOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Affinity at K opioid receptor on membranes prepared from guinea pig cerebellum by [3H]- 69593 displacement.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 442.6, ALogP 4.7, HBA 3, HBD 1, PSA 43.78, QED 0.58
Compound (SMILES): Cl.Oc1ccc2c(c1)C(c1ccccc1)CNCC2
InChIKey: IIXSGSAELYLGCN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of [3H]-SCH- 23390 binding to Dopamine receptor D1 from canine striatum
Measurement: Ki = 702 nM (pChEMBL 6.150000095367432)
Descriptors: MW 239.32, ALogP 2.67, HBA 2, HBD 2, PSA 32.26, QED 0.8
Compound (SMILES): C=CCN1CCc2cc(Br)c(O)cc2C(c2ccccc2)C1.Cl
InChIKey: UDURKJONKWUCLB-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of [3H]-SCH- 23390 binding to Dopamine receptor D1 from canine striatum
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 358.28, ALogP 4.33, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): C=CCN1CCc2cc(Cl)c(O)cc2C(c2ccccc2)C1.Cl
InChIKey: SOUNPEQTRKOYCH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of [3H]-SCH- 23390 binding to Dopamine receptor D1 from canine striatum
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 313.83, ALogP 4.22, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CN1CC=C(C2=Cc3ccccc3Cc3ccccc32)CC1.Cl
InChIKey: OEVJLCLESMVLMK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to inhibit the binding of [3H]spiperone to the Dopamine receptor D2L in COS7 cells
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 287.41, ALogP 4.39, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): COc1ccc(C[C@H](NC(=O)CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC2CCCCC2)C(=O)C(F)(F)CN)cc1.Cl
InChIKey: IGUJFXKESZULFV-XFRMUGMLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Concentration required to inhibit human plasma renin by 50% using radio-immunoassay was determined
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 566.69, ALogP 2.89, HBA 6, HBD 4, PSA 139.62, QED 0.26
Compound (SMILES): Cl.Cl.O=C(NCCCCCNC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: GAYUDEGFIKGNPK-NELWTHHNSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity against human Alpha-2A adrenergic receptor expressed stably in CHO cells using [3H]rauwolscine as radioligand
Measurement: Ki = 1.73 nM (pChEMBL 8.760000228881836)
Descriptors: MW 747, ALogP 5.36, HBA 6, HBD 6, PSA 136.72, QED 0.13
Compound (SMILES): CC(=O)NCc1cccc(-c2csc(N=C(N)N)n2)n1.Cl
InChIKey: XLPBGOLFQHJLMN-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Compound was tested for H2 receptor antagonistic activity against histamine stimulated chronotropic response in isolated guinea pig right atrium
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 290.35, ALogP 0.75, HBA 5, HBD 3, PSA 119.28, QED 0.57
Compound (SMILES): Cl.Cl.O=C(NCCCCCCNC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: FINQAEJECBNFFO-XOGRGXSHSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity against human Alpha-2A adrenergic receptor expressed stably in CHO cells using [3H]rauwolscine as radioligand
Measurement: Ki = 1.35 nM (pChEMBL 8.869999885559082)
Descriptors: MW 761.02, ALogP 5.75, HBA 6, HBD 6, PSA 136.72, QED 0.12
Compound (SMILES): CN(C(=O)C1c2ccccc2CCc2ccccc21)[C@H](CN1CC[C@H](O)C1)c1ccccc1.Cl
InChIKey: HMKKDTNKVQTKSE-LHIMUUITSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Affinity at K opioid receptor on membranes prepared from guinea pig cerebellum by [3H]- 69593 displacement.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 440.59, ALogP 4.18, HBA 3, HBD 1, PSA 43.78, QED 0.65
Compound (SMILES): Cl.N#Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
InChIKey: BKSHWNADEYTVOS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibition of acetylcholinesterase in homogenized rat striatum.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.37, ALogP 1.76, HBA 6, HBD 1, PSA 74.07, QED 0.91
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(NC=N)cccc3nc2-1.Cl
InChIKey: ZEUSKSHVPJYZCJ-BOXHHOBZSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Compound was tested in vitro for inhibition of topoisomerase I.
Measurement: IC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 390.4, ALogP 2.1, HBA 7, HBD 3, PSA 117.3, QED 0.28
Compound (SMILES): CN(C(=O)C1c2ccccc2Cc2ccccc21)[C@H](CN1CC[C@H](O)C1)c1ccccc1.Cl
InChIKey: NGHMBONEWHHNTH-HWJSIUBNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Affinity at K opioid receptor on membranes prepared from guinea pig cerebellum by [3H]- 69593 displacement.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 426.56, ALogP 3.99, HBA 3, HBD 1, PSA 43.78, QED 0.67
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(/N=C/N(C)C)cccc3nc2-1.Cl
InChIKey: CYSHEUBYBCVQLL-IOHIHQJMSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Compound was tested in vitro for inhibition of topoisomerase I.
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 418.45, ALogP 2.3, HBA 7, HBD 1, PSA 97.02, QED 0.31
Compound (SMILES): CN(C(=O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1.Cl
InChIKey: NDIFVTVTOMSUIR-CLSOAGJSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Affinity at K opioid receptor on membranes prepared from guinea pig cerebellum by [3H]- 69593 displacement.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 483.44, ALogP 5.39, HBA 3, HBD 1, PSA 43.78, QED 0.49
Compound (SMILES): CN(C(=O)C1c2ccccc2Sc2ccccc21)[C@H](CN1CC[C@H](O)C1)c1ccccc1.Cl
InChIKey: ZTGRVYZSAIWXHO-UULHHVIKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Affinity at K opioid receptor on membranes prepared from guinea pig cerebellum by [3H]- 69593 displacement.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 444.6, ALogP 4.55, HBA 4, HBD 1, PSA 43.78, QED 0.63
Compound (SMILES): CN(C(=O)C(c1cccs1)c1cccs1)[C@H](CN1CC[C@H](O)C1)c1ccccc1.Cl
InChIKey: SMRDGUBAGXGCGY-GRTNUQQKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Affinity at K opioid receptor on membranes prepared from guinea pig cerebellum by [3H]- 69593 displacement.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 426.61, ALogP 4.21, HBA 5, HBD 1, PSA 43.78, QED 0.62
Compound (SMILES): Br.O=[N+]([O-])c1cc2nc(O)c(O)nc2cc1CN1CCC(c2ccccc2)CC1
InChIKey: NQGLDHNRSCMFQA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Tested for in vitro binding affinity against glycine-bining site of NMDA receptor using [3H]MDL-105519 binding assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 380.4, ALogP 3.33, HBA 7, HBD 2, PSA 112.62, QED 0.53
Compound (SMILES): CN(C(=O)C1c2ccccc2-c2ccccc21)[C@H](CN1CC[C@H](O)C1)c1ccccc1.Cl
InChIKey: YYUZSYOTASMXST-XWGBWKJCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Affinity at K opioid receptor on membranes prepared from guinea pig cerebellum by [3H]- 69593 displacement.
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 412.53, ALogP 4.07, HBA 3, HBD 1, PSA 43.78, QED 0.69
Compound (SMILES): CN(C(=O)C(c1ccccc1)c1ccccc1)[C@H](CN1CC[C@H](O)C1)c1ccc(O)cc1.Cl
InChIKey: ANLKEWXZISPGTB-CLSOAGJSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Affinity at K opioid receptor on membranes prepared from guinea pig cerebellum by [3H]- 69593 displacement.
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 430.55, ALogP 3.79, HBA 4, HBD 2, PSA 64.01, QED 0.6
Compound (SMILES): CC1c2ccccc2C=C(C2=CCN(C)CC2)c2ccccc21.Cl
InChIKey: LPRAYDPTWMEWRN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to inhibit the binding of [3H]spiperone to the Dopamine receptor D2L in COS7 cells
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 301.43, ALogP 4.95, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): Br.O=[N+]([O-])c1cc2nc(O)c(O)nc2cc1CN1CCC1
InChIKey: ASBLEYGJDRMEFC-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Tested for in vitro binding affinity against glycine-bining site of NMDA receptor using [3H]MDL-105519 binding assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 276.25, ALogP 1.15, HBA 7, HBD 2, PSA 112.62, QED 0.64
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2N=C(N3CC4CCC(CC4)C3)c3ccccc3N(C)C2=O)c1.Cl
InChIKey: SUOYLFCIGPMWOT-ACXGOBSESA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding activity against Cholecystokinin type A receptor from rat pancreas using [125]BH CCK-8s as radioligand.
Measurement: IC50 = 1604 nM (pChEMBL 5.789999961853027)
Descriptors: MW 445.57, ALogP 3.99, HBA 4, HBD 2, PSA 77.04, QED 0.73
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(/N=C(\C)N(C)C)cccc3nc2-1.Cl
InChIKey: GUGPMYONTGYXQB-VLFAQOGJSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Compound was tested in vitro for inhibition of topoisomerase I.
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 432.48, ALogP 2.69, HBA 7, HBD 1, PSA 97.02, QED 0.3
Compound (SMILES): CN(CCCNc1ccc(-c2ccccc2)nn1)Cc1ccccc1.Cl
InChIKey: NNHYJZAGKKPICP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: In vitro inhibition of Torpedo californica acetylcholinesterase.
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 332.45, ALogP 4.08, HBA 4, HBD 1, PSA 41.05, QED 0.63
Compound (SMILES): CN(C(=O)C(c1ccc(F)cc1)c1ccc(F)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1.Cl
InChIKey: MPDUYASIJVBIAL-CLSOAGJSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Affinity at K opioid receptor on membranes prepared from guinea pig cerebellum by [3H]- 69593 displacement.
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 450.53, ALogP 4.36, HBA 3, HBD 1, PSA 43.78, QED 0.58
Compound (SMILES): Cl.NCC(CC(=O)O)c1ccc(OCc2ccc(F)cc2)cc1
InChIKey: BBXVVFFPTZNHHL-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: Displacement of [3H]baclofen from Gamma-aminobutyric acid type B receptor of rat brain membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.33, ALogP 2.92, HBA 3, HBD 2, PSA 72.55, QED 0.82
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(N/C=N/C)cccc3nc2-1.Cl
InChIKey: FXTZOCVRWGSCRN-FTBISJDPSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Compound was tested in vitro for inhibition of topoisomerase I.
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 404.43, ALogP 2.15, HBA 7, HBD 2, PSA 105.81, QED 0.31
Compound (SMILES): Cl.c1ccc(CN2CCC(CNc3ccc(-c4ccccc4)nn3)CC2)cc1
InChIKey: PIBQWQAHDAEWBD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: In vitro inhibition of Torpedo californica acetylcholinesterase.
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 358.49, ALogP 4.47, HBA 4, HBD 1, PSA 41.05, QED 0.71
Compound (SMILES): Cl.Cn1c(=O)oc2cc(C(CN)CC(=O)O)ccc21
InChIKey: MEKKOCHPIADDFX-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: Displacement of [3H]baclofen from Gamma-aminobutyric acid type B receptor of rat brain membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 250.25, ALogP 0.65, HBA 5, HBD 2, PSA 98.46, QED 0.83
Compound (SMILES): Cl.c1ccc(-c2ccc(NCCCCCN3CCc4ccccc4C3)nn2)cc1
InChIKey: FSUDETCTBFTIHA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: In vitro inhibition of Torpedo californica acetylcholinesterase.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 372.52, ALogP 4.78, HBA 4, HBD 1, PSA 41.05, QED 0.58
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2N=C(N3CCCCCC3)c3ccccc3N(C)C2=O)c1.Cl
InChIKey: OGPFAIYKHAIIGS-BOXHHOBZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding activity against Cholecystokinin type A receptor from rat pancreas using [125]BH CCK-8s as radioligand.
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 419.53, ALogP 3.74, HBA 4, HBD 2, PSA 77.04, QED 0.78
Compound (SMILES): C=CCN1CC=C(C2=Cc3ccccc3Oc3ccccc32)CC1.Cl
InChIKey: GLMKPDUMCYEJCP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to inhibit the binding of [3H]spiperone to the Dopamine receptor D2L in COS7 cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 315.42, ALogP 5.15, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): C=CCN1CC=C(C2=Cc3ccccc3Cc3ccccc32)CC1.Cl
InChIKey: YBBWHVSKRCTMBS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to inhibit the binding of [3H]spiperone to the Dopamine receptor D2L in COS7 cells
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 313.44, ALogP 4.95, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): CN(CCCCNc1ccc(-c2ccccc2)nn1)Cc1ccccc1.Cl
InChIKey: HHYYOPQQQDSJJV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: In vitro inhibition of Torpedo californica acetylcholinesterase.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 346.48, ALogP 4.47, HBA 4, HBD 1, PSA 41.05, QED 0.58
Compound (SMILES): Cc1ccc(SCCCCC(CN)c2ccc(F)cc2)cc1.Cl
InChIKey: JVGHCIWKDHPUFL-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04055
Assay: Inhibitory activity against polymorphonuclear cell phospholipase-A2 in rat
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 317.47, ALogP 5.14, HBA 2, HBD 1, PSA 26.02, QED 0.54
Compound (SMILES): Cl.NCC(CCCSc1ccc2ccccc2c1)c1ccc(F)cc1
InChIKey: QEILDBWPWPIVDF-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04055
Assay: Inhibitory activity against polymorphonuclear cell phospholipase-A2 in rat
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 339.48, ALogP 5.59, HBA 2, HBD 1, PSA 26.02, QED 0.45
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H]1Cc2ccccc2C[C@H]1N1CCCC1.Cl
InChIKey: MHDSWCONPVFVCG-HLUKFBSCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against opioid receptor mu using [3H]etorphine as a radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 417.38, ALogP 4.63, HBA 2, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): Cc1cccc(NC(=O)N[C@H]2N=C(N3CCCCCC3)c3ccccc3N(C)C2=O)c1.Cl
InChIKey: OGPFAIYKHAIIGS-ZMBIFBSDSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding activity against Cholecystokinin type A receptor from rat pancreas using [125]BH CCK-8s as radioligand.
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 419.53, ALogP 3.74, HBA 4, HBD 2, PSA 77.04, QED 0.78
Compound (SMILES): Cc1cc(-c2ccc3c(c2)OCO3)nnc1NCCN1CCCCC1.Cl
InChIKey: NAHUZYDSOXYSFW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibition of acetylcholinesterase in homogenized rat striatum.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 340.43, ALogP 3.08, HBA 6, HBD 1, PSA 59.51, QED 0.9
Compound (SMILES): CCN1CC=C(C2=Cc3ccccc3Oc3ccccc32)CC1.Cl
InChIKey: IHDIEDLHLXQGNQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to inhibit the binding of [3H]spiperone to the Dopamine receptor D2L in COS7 cells
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 303.4, ALogP 4.98, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): Cl.NCC(CC(=O)O)c1ccc(OCc2ccccc2)cc1
InChIKey: PSJQPDQFNKWIFU-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: Displacement of [3H]baclofen from Gamma-aminobutyric acid type B receptor of rat brain membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 285.34, ALogP 2.78, HBA 3, HBD 2, PSA 72.55, QED 0.82
Compound (SMILES): Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1.Cl
InChIKey: GHKABPDNWHXLHG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 298.39, ALogP 2.2, HBA 5, HBD 1, PSA 50.28, QED 0.92
Compound (SMILES): Cc1ccc(SCCCCCC(CN)c2ccc(F)cc2)cc1.Cl
InChIKey: CWWSZIVAEMPSSG-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04055
Assay: Inhibitory activity against polymorphonuclear cell phospholipase-A2 in rat
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 331.5, ALogP 5.53, HBA 2, HBD 1, PSA 26.02, QED 0.48
Compound (SMILES): CC(C)(C)c1ccc(SCCCCC(CN)c2ccc(F)cc2)cc1.Cl
InChIKey: GDUWIWFWQWANTN-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04055
Assay: Inhibitory activity against polymorphonuclear cell phospholipase-A2 in rat
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 359.55, ALogP 6.13, HBA 2, HBD 1, PSA 26.02, QED 0.45
Compound (SMILES): Br.Oc1cc2c(cc1Br)CCNCC2c1ccccc1
InChIKey: IONYJCBNCWTVMO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of [3H]-SCH- 23390 binding to Dopamine receptor D1 from canine striatum
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 318.21, ALogP 3.43, HBA 2, HBD 2, PSA 32.26, QED 0.84
Compound (SMILES): C=CCN1CCc2ccc(O)cc2C(c2ccccc2)C1.Cl
InChIKey: QOCQLYHLNQJODY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of [3H]-SCH- 23390 binding to Dopamine receptor D1 from canine striatum
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 279.38, ALogP 3.57, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): Cl.Cl.Clc1ccc2c(c1Cl)CN(CCCCCCN1CCc3ccc(Cl)c(Cl)c3C1)CC2
InChIKey: IZVUUUPMRFBPAF-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibition of rabbit adrenal phenylethanolamine N-methyl-transferase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 486.31, ALogP 7.28, HBA 2, HBD 0, PSA 6.48, QED 0.38
Compound (SMILES): Cl.Cl.Clc1ccc2c(c1Cl)CN(CCCN1CCc3ccc(Cl)c(Cl)c3C1)CC2
InChIKey: LOKAINAGJODVEM-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibition of rabbit adrenal phenylethanolamine N-methyl-transferase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 444.23, ALogP 6.11, HBA 2, HBD 0, PSA 6.48, QED 0.56
Compound (SMILES): Cl.Cl.Clc1ccc2c(c1Cl)CN(CCN1CCc3ccc(Cl)c(Cl)c3C1)CC2
InChIKey: UTDYXLCJAXKKOB-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibition of rabbit adrenal phenylethanolamine N-methyl-transferase
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 430.21, ALogP 5.72, HBA 2, HBD 0, PSA 6.48, QED 0.62
Compound (SMILES): Cl.Cl.Clc1ccc2c(c1Cl)CN(CCCCN1CCc3ccc(Cl)c(Cl)c3C1)CC2
InChIKey: UIHKMEWILSEFSX-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibition of rabbit adrenal phenylethanolamine N-methyl-transferase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 458.26, ALogP 6.5, HBA 2, HBD 0, PSA 6.48, QED 0.47
Compound (SMILES): Cl.Cl.Clc1ccc2c(c1Cl)CN(CCCCCCCN1CCc3ccc(Cl)c(Cl)c3C1)CC2
InChIKey: ANAHXHLPDNBDET-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibition of rabbit adrenal phenylethanolamine N-methyl-transferase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 500.34, ALogP 7.67, HBA 2, HBD 0, PSA 6.48, QED 0.34
Compound (SMILES): CN(CCc1cccs1)[C@@H]1CCCC[C@H]1N(C)C(=O)Cc1cccc2sccc12.Cl
InChIKey: XQOYYWCXNYHJTE-HLUKFBSCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for the Opioid receptor kappa 1
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 426.65, ALogP 5.45, HBA 4, HBD 0, PSA 23.55, QED 0.5
Compound (SMILES): CN(CC1CC1)[C@@H]1CCCC[C@H]1N(C)C(=O)Cc1cccc2sccc12.Cl
InChIKey: MZZNPCXPOJMQRA-GZJHNZOKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for the Opioid receptor kappa 1
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 370.56, ALogP 4.56, HBA 3, HBD 0, PSA 23.55, QED 0.74
Compound (SMILES): Cl.c1ccc2c(CC3=NCCN3)cccc2c1
InChIKey: DJDFFEBSKJCGHC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 210.28, ALogP 2.38, HBA 2, HBD 1, PSA 24.39, QED 0.81
Compound (SMILES): Cl.c1ccc(-c2ccc(NCCCN3CCc4ccccc4C3)nn2)cc1
InChIKey: AGMKIZYBIUAIDB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: In vitro inhibition of Torpedo californica acetylcholinesterase.
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 344.46, ALogP 4, HBA 4, HBD 1, PSA 41.05, QED 0.69
Compound (SMILES): CN(C(=O)COc1cc(Cl)cc(Cl)c1)[C@@H]1CCCC[C@H]1N1CCCCCC1.Cl
InChIKey: FATHIDKNUHMZDY-GZJHNZOKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for the Opioid receptor kappa 1
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 413.39, ALogP 5.02, HBA 3, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): CN(C(=O)COc1ccc(Cl)cc1)[C@@H]1CCCC[C@H]1N1CCCC1.Cl
InChIKey: SLFSQIGHLAJKQP-JAXOOIEVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for the Opioid receptor kappa 1
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 350.89, ALogP 3.58, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): CN(C(=O)COc1c(Cl)cccc1Cl)[C@@H]1CCCC[C@H]1N1CCCC1.Cl
InChIKey: YIUDGGXHLDHAEM-GBNZRNLASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for the Opioid receptor kappa 1
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 385.34, ALogP 4.24, HBA 3, HBD 0, PSA 32.78, QED 0.76
Compound (SMILES): CN(C(=O)COc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)[C@@H]1CCCC[C@H]1N1CCCC1.Cl
InChIKey: MMAZVIYMRLCEES-JAXOOIEVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for the Opioid receptor kappa 1
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 429.44, ALogP 3.86, HBA 5, HBD 0, PSA 75.92, QED 0.51
Compound (SMILES): Cl.NCCCCCNC(=O)Cn1c(-c2ccc3ccccc3c2)nc2ccc(Br)cc2c1=O
InChIKey: GWUHZIPTGFXERE-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity for human growth hormone GH secretagogue (hGHsr) receptor
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 493.41, ALogP 4.22, HBA 5, HBD 2, PSA 90.01, QED 0.36
Compound (SMILES): Cc1cc(OCC(=O)N(C)[C@@H]2CCCC[C@H]2N2CCCCCC2)cc(C)c1Cl.Cl
InChIKey: AYKCWMVKKXYULN-MUCZFFFMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for the Opioid receptor kappa 1
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 407, ALogP 4.98, HBA 3, HBD 0, PSA 32.78, QED 0.69
Compound (SMILES): CN(C(=O)COc1cc(Cl)c(Cl)c(Cl)c1Cl)[C@@H]1CCCC[C@H]1N1CCCCCCC1.Cl
InChIKey: CROCWUZTDQIPHH-GBNZRNLASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for the Opioid receptor kappa 1
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 496.31, ALogP 6.71, HBA 3, HBD 0, PSA 32.78, QED 0.34
Compound (SMILES): CN(C(=O)COc1cc(Cl)c(Cl)c(Cl)c1Cl)[C@@H]1CCCC[C@H]1N1CCCCCC1.Cl
InChIKey: SMELWKKJUDXRMH-QNBGGDODSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for the Opioid receptor kappa 1
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 482.28, ALogP 6.32, HBA 3, HBD 0, PSA 32.78, QED 0.36
Compound (SMILES): Cc1cccc2c1C(=O)N(CCCCn1ccnc1)C2=O.Cl
InChIKey: NAKUABIYMDVYEL-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Compound was tested for the inhibition of thromboxane synthetase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 283.33, ALogP 2.27, HBA 4, HBD 0, PSA 55.2, QED 0.62
Compound (SMILES): Cl.NCCCCCCNC(=O)Cn1c(-c2ccc3ccccc3c2)nc2ccc(-c3ccccc3)cc2c1=O
InChIKey: AJDGOUREFHVIBU-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity for human growth hormone GH secretagogue (hGHsr) receptor
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 504.63, ALogP 5.52, HBA 5, HBD 2, PSA 90.01, QED 0.25
Compound (SMILES): Cl.NCCCCCNC(=O)Cn1c(CCc2ccccc2)nc2ccc(-c3ccccc3)cc2c1=O
InChIKey: BGICUEZYFPOKDX-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity for human growth hormone GH secretagogue (hGHsr) receptor
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 468.6, ALogP 4.09, HBA 5, HBD 2, PSA 90.01, QED 0.32
Compound (SMILES): CCN(CC)CCNC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1.Cl
InChIKey: BJGLBQOYYWBKAV-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I](BH)-CCK-8 to Cholecystokinin type A receptor in rat pancreatic acini
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 539.55, ALogP 4.51, HBA 4, HBD 2, PSA 81.75, QED 0.43
Compound (SMILES): CN(CCc1ccccc1)[C@@H]1CCCC[C@H]1N(C)C(=O)Cc1cccc2sccc12.Cl
InChIKey: XHYRKWKRKCVBHV-BNUOYOMZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for the Opioid receptor kappa 1
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 420.62, ALogP 5.39, HBA 3, HBD 0, PSA 23.55, QED 0.51
Compound (SMILES): CCN(CC)[C@@H]1CCCC[C@H]1N(C)C(=O)Cc1cccc2sccc12.Cl
InChIKey: YOMPKOSURRILHT-STYNFMPRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for the Opioid receptor kappa 1
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 358.55, ALogP 4.56, HBA 3, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): Cl.O=C1c2ccccc2C(=O)N1CCCCCn1ccnc1
InChIKey: IIYJUBVQFGOVIF-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Compound was tested for the inhibition of thromboxane synthetase
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 283.33, ALogP 2.35, HBA 4, HBD 0, PSA 55.2, QED 0.6
Compound (SMILES): CN(C(=O)Cc1cccc2sccc12)[C@@H]1CCCC[C@H]1N1CCCCCC1.Cl
InChIKey: CPYBYELWXRFTRC-MUCZFFFMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for the Opioid receptor kappa 1
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 384.59, ALogP 5.09, HBA 3, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): Br.CN(C(=O)Cc1cccc2occc12)[C@@H]1CCCC[C@H]1N1CCCC1
InChIKey: WCLURLUVZBQRNH-STYNFMPRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for the Opioid receptor kappa 1
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 340.47, ALogP 3.84, HBA 3, HBD 0, PSA 36.69, QED 0.85
Compound (SMILES): CN1CCN(C(=O)CCC(NC(=O)c2cccc(Cl)c2)C(=O)NCCC(C)(C)C)CC1.Cl
InChIKey: QLOPOHHQWYGWLD-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I](BH)-CCK-8 to Cholecystokinin type A receptor in rat pancreatic acini
Measurement: IC50 = 48800 nM (pChEMBL 4.309999942779541)
Descriptors: MW 451.01, ALogP 2.54, HBA 4, HBD 2, PSA 81.75, QED 0.64
Compound (SMILES): CCCCCN(CCCCC)C(=O)C(CCC(=O)N1CCN(C)CC1)NC(=O)c1ccc(Cl)c(Cl)c1.Cl
InChIKey: RNSDYMLVTCJQMU-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I](BH)-CCK-8 to Cholecystokinin type A receptor in rat pancreatic acini
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 541.56, ALogP 4.86, HBA 4, HBD 1, PSA 72.96, QED 0.34
Compound (SMILES): Cl.O=C(CN1CCNCC1)Nc1cccc2c1CNC2=O
InChIKey: LMJYKCLRPQGJCZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P11103
Assay: Tested for inhibition of poly(ADP-ribose) polymerase-1 (PARP-1) in mouse using Cell protection assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 274.32, ALogP -0.23, HBA 4, HBD 3, PSA 73.47, QED 0.71
Compound (SMILES): CC(C)[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CN(C(=O)/C=C/CN3CCCCC3)CC12.Cl
InChIKey: ACTHWTXHQUJEPZ-VWTAODDMSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration against Elastase
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 397.54, ALogP 0.93, HBA 5, HBD 0, PSA 78, QED 0.65
Compound (SMILES): CCC[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CN(C(=O)CCN3CCCCC3)C[C@H]12.Cl
InChIKey: LRVDFJZTLDNKCK-IFKKJYDISA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration against Elastase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 385.53, ALogP 0.91, HBA 5, HBD 0, PSA 78, QED 0.68
Compound (SMILES): CN(C(=O)Cc1cccs1)[C@@H]1CCCC[C@H]1N1CCCC1.Cl
InChIKey: ZRFJOWKPZPRWFH-QNBGGDODSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for the Opioid receptor kappa 1
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 306.48, ALogP 3.16, HBA 3, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): CC(=N)NCC(F)(F)CC[C@H](N)C(=O)O.Cl.Cl
InChIKey: LMJSODHZJCKBHI-ILKKLZGPSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition concentration against Inducible nitric oxide synthase (iNOS) at 10 uM concentration
Measurement: IC50 = 8750 nM (pChEMBL 5.059999942779541)
Descriptors: MW 223.22, ALogP 0.4, HBA 3, HBD 4, PSA 99.2, QED 0.39
Compound (SMILES): Cl.N#Cc1c(-c2cccc(NC(=O)CCN3CCCCC3)c2)cc(-c2cccc(O)c2)nc1N
InChIKey: IOFHYAKUXGQRAX-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: In vitro inhibitory concentration required against recombinant human IkB kinase beta (IKK-beta)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 441.54, ALogP 4.39, HBA 6, HBD 3, PSA 115.27, QED 0.52
Compound (SMILES): CN(C(=O)COc1c(Cl)cc(Cl)cc1Cl)[C@@H]1CCCC[C@H]1N1CCCC1.Cl
InChIKey: SEJUYAVHLWXDPS-GBNZRNLASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for the Opioid receptor kappa 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 419.78, ALogP 4.89, HBA 3, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): CC(C)[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CN(C(=O)CCN3CCCCC3)C[C@H]12.Cl
InChIKey: MKVPGCMYNXRNNU-NOYXXFKXSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration against Elastase
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 385.53, ALogP 0.76, HBA 5, HBD 0, PSA 78, QED 0.7
Compound (SMILES): CC(=N)NCC(F)(F)CCC(N)C(=O)O.Cl.Cl
InChIKey: LMJSODHZJCKBHI-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition concentration against Inducible nitric oxide synthase (iNOS) at 10 uM concentration
Measurement: IC50 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 223.22, ALogP 0.4, HBA 3, HBD 4, PSA 99.2, QED 0.39
Compound (SMILES): Cl.Cn1ccc2cc(NC(=O)Nc3cccnc3)ccc21
InChIKey: IGRYPUQJEDJLHC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat whole brain membranes after 1 hr by liquid scintillation spectrophotometric analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 266.3, ALogP 3.22, HBA 3, HBD 2, PSA 58.95, QED 0.75
Compound (SMILES): CN1CCN(C(=O)CCC(NC(=O)c2cc(Cl)cc(Cl)c2)C(=O)N2CCC3(CCCCC3)CC2)CC1.Cl
InChIKey: ZVMXZOMJLOCQPV-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I](BH)-CCK-8 to Cholecystokinin type A receptor in rat pancreatic acini
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 537.53, ALogP 4.22, HBA 4, HBD 1, PSA 72.96, QED 0.59
Compound (SMILES): Cl.c1ccc(C2CN3CCC[C@H]3c3ccccc32)cc1
InChIKey: YXFYPWNHKYOINK-SZOUEMSFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine (DA) uptake into rat brain synaptosomes
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 249.36, ALogP 3.97, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): Br.c1ccc(C2CN3CCCCCC3c3ccccc32)cc1
InChIKey: LQUSLUMCJJKGQX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine (DA) uptake into rat brain synaptosomes
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 277.41, ALogP 4.75, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CCn1cnc2c(Nc3cccc(F)c3)nc(NCCN)nc21.Cl
InChIKey: ILROIODVZDBFGX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against cyclin-dependent kinase 1 (CDK1) was determined
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 315.36, ALogP 2.1, HBA 7, HBD 3, PSA 93.68, QED 0.64
Compound (SMILES): CC(=O)Nc1nc(-c2ccccc2O)cc(-c2cccc(NC(=O)CCN3CCCCC3)c2)c1C#N.Cl
InChIKey: GQWJOLJHLQNOAR-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: In vitro inhibitory concentration required against recombinant human IkB kinase beta (IKK-beta)
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 483.57, ALogP 4.77, HBA 6, HBD 3, PSA 118.35, QED 0.45
Compound (SMILES): CN(C)CCCN(C)c1nc2cc(Cl)c(Cl)cc2nc1/C=C/c1ccccc1.Cl
InChIKey: URAQDAFRWYEPNC-ASTDGNLGSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Tested against glucagon receptor for its ability to displace radiolabeled ([125I]-glucagon) in male Dawley rat liver
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 415.37, ALogP 5.49, HBA 4, HBD 0, PSA 32.26, QED 0.51
Compound (SMILES): Cl.N#Cc1c(-c2ccc(N3CCCC3)c(NC(=O)CCN3CCCCC3)c2)cc(-c2ccccc2O)nc1N
InChIKey: IXWXGJJBUCXZMT-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: In vitro inhibitory concentration required against recombinant human IkB kinase beta (IKK-beta)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 510.64, ALogP 4.99, HBA 7, HBD 3, PSA 118.51, QED 0.41
Compound (SMILES): CCn1cnc2c(Nc3cccc(C(F)(F)F)c3)nc(NCCN)nc21.Cl
InChIKey: XPUCBIWVODOLJD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against cyclin-dependent kinase 1 (CDK1) was determined
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 365.36, ALogP 2.98, HBA 7, HBD 3, PSA 93.68, QED 0.62
Compound (SMILES): CN(C)c1ccc(-c2cc(-c3ccccc3O)nc(N)c2C#N)cc1NC(=O)CCN1CCCCC1.Cl
InChIKey: VNCIRBXIJNXCFX-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: In vitro inhibitory concentration required against recombinant human IkB kinase beta (IKK-beta)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 484.6, ALogP 4.46, HBA 7, HBD 3, PSA 118.51, QED 0.45
Compound (SMILES): CC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CN(C(=O)/C=C/CN3CCCCC3)C[C@H]21.Cl
InChIKey: ACTHWTXHQUJEPZ-ARAKVLNDSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration against Elastase
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 397.54, ALogP 0.93, HBA 5, HBD 0, PSA 78, QED 0.65
Compound (SMILES): Cl.N#Cc1c(-c2cccc(NC(=O)CCN3CCCCC3)c2)cc(-c2ccccc2O)nc1O
InChIKey: VFWMLJQIZCAPTA-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: In vitro inhibitory concentration required against recombinant human IkB kinase beta (IKK-beta)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 442.52, ALogP 4.51, HBA 6, HBD 3, PSA 109.48, QED 0.52
Compound (SMILES): Cc1cccc(CCN2CCC(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)n1.Cl.Cl
InChIKey: ZQBNWMFBOSOOLX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cells by SPA
Measurement: Ki = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 401.53, ALogP 2.9, HBA 5, HBD 1, PSA 79.37, QED 0.72
Compound (SMILES): COc1ccc2c(CCCN3CCC(C)(C)CC3)cccc2c1.Cl
InChIKey: LNVWJOOKIQHCSE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes
Measurement: Ki = 1.47 nM (pChEMBL 8.829999923706055)
Descriptors: MW 311.47, ALogP 4.9, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): Cl.NC(Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@H]1C(=O)O
InChIKey: BAECTPHMLICALY-IJDFPQMLSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Concentration required to inhibit the activity of Angiotensin I converting enzyme by 50%
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 318.37, ALogP 0.98, HBA 4, HBD 2, PSA 100.7, QED 0.78
Compound (SMILES): COc1ccc2c(CCCN3CCC(C)CC3)cccc2c1.Cl
InChIKey: WZULUKFLUXFNJN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 297.44, ALogP 4.51, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): Br.O=[N+]([O-])c1ccc(C2CN3CCC[C@H]3c3ccccc32)cc1
InChIKey: JTRHBASFAHQUOY-SZOUEMSFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine (DA) uptake into rat brain synaptosomes
Measurement: Ki = 94.2 nM (pChEMBL 7.03000020980835)
Descriptors: MW 294.35, ALogP 3.88, HBA 3, HBD 0, PSA 46.38, QED 0.62
Compound (SMILES): CNc1ccccc1CN.Cl.Cl
InChIKey: YEIAUZWEWLKKEP-UHFFFAOYSA-N
Target: Diamine oxidase [copper-containing] (SINGLE PROTEIN), Homo sapiens
UniProt: P19801
Assay: Inhibition of putrescine binding to against Diamine oxidase of porcine kidney
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 136.2, ALogP 1.19, HBA 2, HBD 2, PSA 38.05, QED 0.64
Compound (SMILES): Cl.Cl.O=C(NN1CCCCC1)c1nc(-c2ccc(Cl)cc2Cl)n(-c2ccc(Cl)cc2)n1
InChIKey: KVDFJBGTLGPOEC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: In vitro displacement of CP-55940 binding to human CB1 receptor expressed in CHO cells
Measurement: Ki = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 450.76, ALogP 5.03, HBA 5, HBD 1, PSA 63.05, QED 0.61
Compound (SMILES): Cl.Cl.NCc1ccncc1NC1CC1.O
InChIKey: CLXKAAFBNPIBAC-UHFFFAOYSA-N
Target: Diamine oxidase [copper-containing] (SINGLE PROTEIN), Homo sapiens
UniProt: P19801
Assay: Inhibition of putrescine binding to against Diamine oxidase of porcine kidney
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 163.22, ALogP 1.11, HBA 3, HBD 2, PSA 50.94, QED 0.7
Compound (SMILES): CC(C)Nc1cnccc1CN.Cl.Cl
InChIKey: JBZOGCYNTQRSBX-UHFFFAOYSA-N
Target: Diamine oxidase [copper-containing] (SINGLE PROTEIN), Homo sapiens
UniProt: P19801
Assay: Inhibition of putrescine binding to Diamine oxidase of porcine kidney
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 165.24, ALogP 1.36, HBA 3, HBD 2, PSA 50.94, QED 0.71
Compound (SMILES): COc1ccc2c(CCCN3CCCC(C)(C)C3)cccc2c1.Cl
InChIKey: BUEIXMWEXNCJJA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 311.47, ALogP 4.9, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): COc1ccc2c(c1)CCCC2CCCN1CCCCC1.Cl
InChIKey: WIFDUBHOTGWOHJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 287.45, ALogP 4.38, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): COc1ccc2c(c1)CCCC2CCCN1CCCCC1(C)C.Cl
InChIKey: YWBDBKMXHSBVGZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes
Measurement: Ki = 178 nM (pChEMBL 6.75)
Descriptors: MW 315.5, ALogP 5.16, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)ccc1F
InChIKey: OPKGENHMHPEFFZ-RFVHGSKJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibitory concentration was measured against dipeptidylpeptidase IV
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 389.33, ALogP 1.88, HBA 5, HBD 1, PSA 77.04, QED 0.81
Compound (SMILES): CCOc1cncc(OCC)c1CN.Cl.Cl
InChIKey: BVBAFECUFZTVHF-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of benzylamine binding to Benzylamine oxidase of porcine serum
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 196.25, ALogP 1.34, HBA 4, HBD 1, PSA 57.37, QED 0.77
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIKey: UIISQNZRIRZLDV-SBSPUUFOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibitory concentration was measured against dipeptidylpeptidase IV
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 457.32, ALogP 2.65, HBA 5, HBD 1, PSA 77.04, QED 0.55
Compound (SMILES): Cl.Cl.NCc1ccncc1NC1CCCC1
InChIKey: YNBSFGYHEBSHMR-UHFFFAOYSA-N
Target: Diamine oxidase [copper-containing] (SINGLE PROTEIN), Homo sapiens
UniProt: P19801
Assay: Inhibition of putrescine binding to against Diamine oxidase of porcine kidney
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 191.28, ALogP 1.89, HBA 3, HBD 2, PSA 50.94, QED 0.77
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1ccc(F)c(F)c1
InChIKey: LFCSCRMPUHLZNW-HNCPQSOCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibitory concentration was measured against dipeptidylpeptidase IV
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 389.33, ALogP 1.88, HBA 5, HBD 1, PSA 77.04, QED 0.81
Compound (SMILES): CCNc1cncc(N(C)CC)c1CN.Cl.Cl
InChIKey: LXZOQFRJMWFLOS-UHFFFAOYSA-N
Target: Diamine oxidase [copper-containing] (SINGLE PROTEIN), Homo sapiens
UniProt: P19801
Assay: Inhibition of putrescine binding to against Diamine oxidase of porcine kidney
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 208.31, ALogP 1.43, HBA 4, HBD 2, PSA 54.18, QED 0.77
Compound (SMILES): CCNc1cnccc1CN.Cl.Cl
InChIKey: XGTDVUIFVUXUQZ-UHFFFAOYSA-N
Target: Diamine oxidase [copper-containing] (SINGLE PROTEIN), Homo sapiens
UniProt: P19801
Assay: Inhibition of putrescine binding to against Diamine oxidase of porcine kidney
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 151.21, ALogP 0.97, HBA 3, HBD 2, PSA 50.94, QED 0.68
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2cnnc2C1)Cc1ccc(F)c(F)c1
InChIKey: XXMQDMMTTFJRHM-RFVHGSKJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibitory concentration was measured against dipeptidylpeptidase IV
Measurement: IC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 321.33, ALogP 0.86, HBA 5, HBD 1, PSA 77.04, QED 0.91
Compound (SMILES): COc1ccc2c(c1)CCCC2CCCCN1CCCCC1.Cl
InChIKey: ONMIRGKGXHGPHJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes
Measurement: Ki = 1.01 nM (pChEMBL 9)
Descriptors: MW 301.47, ALogP 4.77, HBA 2, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2cnnc2C1)Cc1cc(F)c(F)cc1F
InChIKey: LWXASFUSSRYURK-HNCPQSOCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibitory concentration was measured against dipeptidylpeptidase IV
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 339.32, ALogP 1, HBA 5, HBD 1, PSA 77.04, QED 0.84