lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)Sc1nc2ccccc2c(=O)o1
InChIKey: MAFKKFPPEXCSRY-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 221.28, ALogP 2.69, HBA 4, HBD 0, PSA 43.1, QED 0.73
Compound (SMILES): COc1nc2cccc(C)c2c(=O)o1
InChIKey: QMBBFAQLCKOMKI-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 191.19, ALogP 1.51, HBA 4, HBD 0, PSA 52.33, QED 0.69
Compound (SMILES): OCCn1nnc(-c2ccc(OCc3ccc(Cl)cc3)cc2)n1
InChIKey: ILWGNSNUPJVBTO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase A
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 330.78, ALogP 2.56, HBA 6, HBD 1, PSA 73.06, QED 0.75
Compound (SMILES): N#CCCCCCCn1nnc(-c2ccc(-c3ccccc3)cc2)n1
InChIKey: IQBACVNJTDXKNH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase A
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 331.42, ALogP 4.48, HBA 5, HBD 0, PSA 67.39, QED 0.57
Compound (SMILES): CCc1ccn2c(=N)c(S(=O)(=O)c3ccccc3)c(SC)nc2c1
InChIKey: BOCANXVJTHCSDS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards 5-hydroxytryptamine 6 receptor using [3H]- LSD as radioligand
Measurement: IC50 = 70.1 nM (pChEMBL 7.150000095367432)
Descriptors: MW 359.48, ALogP 2.93, HBA 6, HBD 1, PSA 75.29, QED 0.57
Compound (SMILES): N#C/C(=C\Nc1ccccn1)S(=O)(=O)c1ccccc1
InChIKey: YJGLZBLMYNTSKM-ACCUITESSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards 5-hydroxytryptamine 6 receptor using [3H]- LSD as radioligand
Measurement: IC50 = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 285.33, ALogP 2.33, HBA 5, HBD 1, PSA 82.85, QED 0.87
Compound (SMILES): CCN1c2ncccc2C(=O)Nc2c(C)cc(Cl)nc21
InChIKey: CXJPWCNKFIWDQB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 wild type Reverse transcriptase (RT)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 288.74, ALogP 3.16, HBA 4, HBD 1, PSA 58.12, QED 0.82
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CCCCC1CCN(Cc3ccccc3)CC1)C2
InChIKey: NJXCWOPVWKZAJJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibitory activity against acetylcholinesterase
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 421.58, ALogP 5.53, HBA 4, HBD 0, PSA 38.77, QED 0.5
Compound (SMILES): COC(=O)C1=C(C)N=C(C)N(CCCCCN2CCC(c3ccccc3)CC2)C1c1ccc(F)c(F)c1
InChIKey: YXSIJTCCPXNLJX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity against Alpha-1A adrenergic receptor (recombinant human receptor) using [3H]prazosin.
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 509.64, ALogP 6.24, HBA 5, HBD 0, PSA 45.14, QED 0.3
Compound (SMILES): CCCCNc1nc2cccc(CC)c2c(=O)o1
InChIKey: UGHLTSKWAQQNOO-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity against human leukocyte elastase was determined
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 246.31, ALogP 2.96, HBA 4, HBD 1, PSA 55.13, QED 0.82
Compound (SMILES): CCCCNc1nc2cccc(C)c2c(=O)o1
InChIKey: AHRCCNLRAVOCCI-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity against human leukocyte elastase was determined
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 232.28, ALogP 2.71, HBA 4, HBD 1, PSA 55.13, QED 0.82
Compound (SMILES): CCOC(=O)C(F)(F)C(=O)[C@@H](NC(=O)CN(C(=O)[C@@H](NC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1)C(C)C)C1Cc2ccccc2C1)C(C)C
InChIKey: RBVHNXWKPIRSTF-LQJZCPKCSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase (HLE) at pH 7.5
Measurement: IC50 = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 817.31, ALogP 4.12, HBA 9, HBD 3, PSA 185.12, QED 0.14
Compound (SMILES): COC(=O)[C@H](CCCCNC(=O)C(F)(F)C(=O)[C@@H](NC(=O)CN(C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C1Cc2ccccc2C1)C(C)C)NC(C)=O
InChIKey: PVPQMOWDDLHFHJ-XLDNGHKCSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase (HLE) at pH 7.5
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 785.89, ALogP 3.24, HBA 9, HBD 4, PSA 189.31, QED 0.09
Compound (SMILES): CC(C)C(NC(=O)CN(C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C1Cc2ccccc2C1)C(=O)C(F)(F)F
InChIKey: CZNYUGWWZNZONF-AMVUTOCUSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase (HLE) at pH 7.5
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 575.63, ALogP 4.21, HBA 5, HBD 2, PSA 104.81, QED 0.42
Compound (SMILES): CCSc1nc2cc3ccccc3cc2c(=O)o1
InChIKey: BWNXGZCQEVDDCY-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 257.31, ALogP 3.45, HBA 4, HBD 0, PSA 43.1, QED 0.52
Compound (SMILES): COc1ccc(-c2ccccc2)cc1NCc1cnc2nc(N)nc(N)c2c1C
InChIKey: DTJIMLYSVZNISK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Dihydrofolate Reductase of Pneumocystis carinii.
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 386.46, ALogP 3.79, HBA 7, HBD 3, PSA 111.97, QED 0.48
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CN1CCC(Cc3ccccc3)CC1)C2
InChIKey: RFRCKQUUCMWYIO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of Acetylcholinesterase activity in mouse brain homogenate
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 379.5, ALogP 4.01, HBA 4, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CCCCCC1CCN(Cc3ccccc3)CC1)C2
InChIKey: HCXBSKMUNXXSNQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibitory activity against acetylcholinesterase
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 435.61, ALogP 5.92, HBA 4, HBD 0, PSA 38.77, QED 0.43
Compound (SMILES): COC(=O)C1=C(C)N=C(C)N(CCCCCN2CCC(c3ccccc3OC)CC2)C1c1ccc(F)c(F)c1
InChIKey: WMJYLKOESTVKAR-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity against Alpha-1A adrenergic receptor (recombinant human receptor) using [3H]prazosin.
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 539.67, ALogP 6.25, HBA 6, HBD 0, PSA 54.37, QED 0.26
Compound (SMILES): CCCC/C=C/CSc1ccccc1OC(C)=O
InChIKey: PATGJLPVLHHXBZ-RMKNXTFCSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration in DMSO with purified human Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 264.39, ALogP 4.45, HBA 3, HBD 0, PSA 26.3, QED 0.24
Compound (SMILES): CCCOCCCSc1ccccc1OC(C)=O
InChIKey: XIWCMVDABXHJFH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration in DMSO with purified human Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 268.38, ALogP 3.52, HBA 4, HBD 0, PSA 35.53, QED 0.31
Compound (SMILES): c1ccc(Oc2cccc(COC3C4CCN(CC4)C3C(c3ccccc3)c3ccccc3)c2)cc1
InChIKey: OKIXEUMIQOKHID-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of binding of [125I]SP to the CHO cell line expressing human Tachykinin receptor 1
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 475.63, ALogP 7.29, HBA 3, HBD 0, PSA 21.7, QED 0.27
Compound (SMILES): Fc1ccc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)cc1
InChIKey: KBLCNIZPWNZNKH-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of binding of [125I]SP to the CHO cell line expressing human Tachykinin receptor 1
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 401.52, ALogP 5.64, HBA 2, HBD 0, PSA 12.47, QED 0.53
Compound (SMILES): CN(C)C1CCN(CCc2c(COc3ccccc3I)sc3ccccc23)CC1
InChIKey: OBHRVAZKNJHFNC-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Ability to displace [125I]pPYY from AV12 cell line stably transfected with cloned human neuropeptide Y receptor type 1.
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 520.48, ALogP 5.65, HBA 4, HBD 0, PSA 15.71, QED 0.37
Compound (SMILES): OCCn1nnc(-c2ccc(Cl)cc2)n1
InChIKey: IHOMCLNYBYFARY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase A
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 224.65, ALogP 0.99, HBA 5, HBD 1, PSA 63.83, QED 0.84
Compound (SMILES): COc1ccc(-c2nnn(CCO)n2)cc1
InChIKey: BBUQQGUVKDFADC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase A
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 220.23, ALogP 0.34, HBA 6, HBD 1, PSA 73.06, QED 0.8
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3ccccc3OC)nc21
InChIKey: QEBNOXDINMGECG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 wild type Reverse transcriptase (RT)
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 360.42, ALogP 3.9, HBA 5, HBD 0, PSA 58.56, QED 0.71
Compound (SMILES): COc1cc2nc(N(C)CCSSCCN(C)C(=O)c3ccc(CN(C)C)o3)nc(N)c2cc1OC
InChIKey: KYABJAUFLBOWPP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonism of the norepinephrine induced contraction of rat isolated prostatic vas deferens.
Measurement: Kd = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 534.71, ALogP 3.47, HBA 11, HBD 1, PSA 110.19, QED 0.26
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3ccccc3)nc21
InChIKey: POSQQJCPFZCRSB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 wild type Reverse transcriptase (RT)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 330.39, ALogP 3.89, HBA 4, HBD 0, PSA 49.33, QED 0.72
Compound (SMILES): COc1cc2nc(N(C)CCSSCCN(C)C(=O)c3ccc(CCl)o3)nc(N)c2cc1OC
InChIKey: MTOQGCSXHRSHJY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonism of the norepinephrine induced contraction of rat isolated prostatic vas deferens.
Measurement: Kd = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 526.08, ALogP 4.15, HBA 10, HBD 1, PSA 106.95, QED 0.21
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3cn[nH]c3)nc21
InChIKey: RIPOGUPNVLZOCZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 wild type Reverse transcriptase (RT)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 320.36, ALogP 2.61, HBA 5, HBD 1, PSA 78.01, QED 0.79
Compound (SMILES): Cc1ccc2c(c1)c(-c1ccc(F)cc1)c(C)n2C1=CCN(CCN2CCNC2=O)CC1
InChIKey: REEDEDPSJLIHLC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from Dopamine receptor D2 rat striatal membranes
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 432.54, ALogP 4.64, HBA 3, HBD 1, PSA 40.51, QED 0.64
Compound (SMILES): CCN1c2ncccc2C(=O)Nc2c(CO)cc(O)nc21
InChIKey: CLDZYGDZKIMQFB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for inhibition of WT HIV type I reverse transcriptase.
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 286.29, ALogP 1.4, HBA 6, HBD 3, PSA 98.58, QED 0.77
Compound (SMILES): Cc1ccc2c(c1)c(-c1ccc(F)cc1)cn2C1=CCN(CCN2CCNC2=O)CC1
InChIKey: NCIFROQGTVGVHM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from Dopamine receptor D2 rat striatal membranes
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 418.52, ALogP 4.33, HBA 3, HBD 1, PSA 40.51, QED 0.67
Compound (SMILES): COc1ccc(S(=O)(=O)n2c(N)nc3c2c(=O)n(CC2CC2)c(=O)n3CC2CC2)cc1
InChIKey: ZFBUNDXUFCHSSI-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Concentration required to inhibit 50% activity of phosphodiesterase VA isoenzyme at 100 uM
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 445.5, ALogP 1.01, HBA 10, HBD 1, PSA 131.21, QED 0.57
Compound (SMILES): CC(Oc1ccc(Cl)cc1Cl)c1sc2ccccc2c1CCN1CCC(N(C)C)CC1
InChIKey: GWEOLVZRSLFSNU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Ability to displace [125I]pPYY from AV12 cell line stably transfected with cloned human neuropeptide Y receptor type 1.
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 477.5, ALogP 6.92, HBA 4, HBD 0, PSA 15.71, QED 0.37
Compound (SMILES): CN(C)C1CCN(CCc2c(C(C)(C)Oc3ccc(Cl)cc3Cl)sc3ccccc23)CC1
InChIKey: QDZPKOVOEQFXFD-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Ability to displace [125I]pPYY from AV12 cell line stably transfected with cloned human neuropeptide Y receptor type 1.
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 491.53, ALogP 7.09, HBA 4, HBD 0, PSA 15.71, QED 0.35
Compound (SMILES): C=CCc1ccccc1OCc1sc2ccccc2c1CCN1CCC(N(C)C)CC1
InChIKey: FYIYSCHMWQYQEC-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Ability to displace [125I]pPYY from AV12 cell line stably transfected with cloned human neuropeptide Y receptor type 1.
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 434.65, ALogP 5.78, HBA 4, HBD 0, PSA 15.71, QED 0.4
Compound (SMILES): C/C=C/c1cccc2nc(OCC)oc(=O)c12
InChIKey: ZJICXJVSOKTMJJ-ZZXKWVIFSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 0.1905 nM (pChEMBL 9.720000267028809)
Descriptors: MW 231.25, ALogP 2.62, HBA 4, HBD 0, PSA 52.33, QED 0.81
Compound (SMILES): CCOc1nc2cccc(C(C)C)c2c(=O)o1
InChIKey: SXKRWILCXNREAS-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 0.07079 nM (pChEMBL 10.149999618530273)
Descriptors: MW 233.27, ALogP 2.71, HBA 4, HBD 0, PSA 52.33, QED 0.82
Compound (SMILES): CCOc1ccc(-c2nc3cc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)ccc3[nH]2)cc1
InChIKey: PRDFBSVERLRRMY-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 2B1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94956
Assay: Inhibition of human liver OATP2B1 expressed in HEK293 Flp-In cells assessed as reduction in [3H]E3S uptake incubated for 5 mins by scintillation counting
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 452.56, ALogP 4.92, HBA 5, HBD 2, PSA 73.07, QED 0.4
Compound (SMILES): CN(C)C1CCN(CCc2c(COc3ccc(Br)cc3C#N)sc3ccccc23)CC1
InChIKey: SFJJSIWDHZUMHD-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Ability to displace [125I]pPYY from AV12 cell line stably transfected with cloned human neuropeptide Y receptor type 1.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 498.49, ALogP 5.68, HBA 5, HBD 0, PSA 39.5, QED 0.42
Compound (SMILES): CCCCCC[C@@H](CCC[C@H](OC(C)=O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCCCCCCCCCCC3=C[C@H](C)OC3=O)OC(C)=O)O2)O1)OC(C)=O
InChIKey: YGRBMDQABYMYPP-DPGFWMLMSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibition of NADH oxidase activity.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 749.04, ALogP 9.57, HBA 10, HBD 0, PSA 123.66, QED 0.04
Compound (SMILES): CCCCCC[C@H](CCC[C@@H](N=[N+]=[N-])[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](CCCCCCCCCCCCC3=C[C@H](C)OC3=O)N=[N+]=[N-])O2)O1)N=[N+]=[N-]
InChIKey: XCLPEAPBYRWGPK-LUVUIASKSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibition of NADH oxidase activity.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 697.97, ALogP 11.81, HBA 7, HBD 0, PSA 191.04, QED 0.03
Compound (SMILES): OCCn1nnc(-c2ccc(-c3ccccc3)cc2)n1
InChIKey: LYRFOWDSACZCQS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase A
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 266.3, ALogP 2, HBA 5, HBD 1, PSA 63.83, QED 0.78
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nnn(CCO)n2)cc1
InChIKey: MYWJKHGQIKXSQY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase A
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 235.2, ALogP 0.24, HBA 7, HBD 1, PSA 106.97, QED 0.6
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3C#N)CC2)C1c1ccc(F)c(F)c1
InChIKey: UIJPUNVNCOWEMQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 552.58, ALogP 3.27, HBA 7, HBD 2, PSA 118.01, QED 0.4
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(C)(c3ccccc3)CC2)C1c1ccc(F)c(F)c1
InChIKey: WXDGGVRRTFHCJF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against alpha-1A adrenergic receptor of human liver microsomes
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 540.61, ALogP 4.63, HBA 5, HBD 2, PSA 90.98, QED 0.39
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC3(CCc4ccccc43)CC2)C1c1ccc(F)c(F)c1
InChIKey: VOWPOPUYBMDWNA-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against alpha-1A adrenergic receptor of human liver microsomes
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 552.62, ALogP 4.56, HBA 5, HBD 2, PSA 90.98, QED 0.41
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)N2CCC(N3CCC(C(=O)OC)(c4ccccc4)CC3)CC2)C1c1ccc(F)c(F)c1
InChIKey: GAQHMLXJZZLREV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against alpha-1A adrenergic receptor of human liver microsomes
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 610.66, ALogP 4.27, HBA 7, HBD 1, PSA 108.49, QED 0.5
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3C)CC2)C1c1ccc(F)c(F)c1
InChIKey: HGFSCAYRXIIXIL-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 541.6, ALogP 3.71, HBA 6, HBD 2, PSA 94.22, QED 0.41
Compound (SMILES): CN1C(=O)c2cccnc2N(C2CC2)c2nc(-c3cn[nH]c3)ccc21
InChIKey: YSHVGBBWHQFDTL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 wild type Reverse transcriptase (RT)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 332.37, ALogP 2.76, HBA 5, HBD 1, PSA 78.01, QED 0.78
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3ncco3)nc21
InChIKey: ZQSLENRLXSUOFJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 wild type Reverse transcriptase (RT)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 321.34, ALogP 2.88, HBA 6, HBD 0, PSA 75.36, QED 0.72
Compound (SMILES): Cc1ccc2c(c1)c(-c1ccc(F)cc1)cn2N1CCN(C)CC1
InChIKey: DEZIQNCPVPFWEE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from Dopamine receptor D2 rat striatal membranes
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 323.42, ALogP 3.64, HBA 3, HBD 0, PSA 11.41, QED 0.71
Compound (SMILES): Cc1cccc2c(-c3ccc(F)cc3)cn(C3=CCN(CCN4CCNC4=O)CC3)c12
InChIKey: PQNSPAOOWUBCML-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from Dopamine receptor D2 rat striatal membranes
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 418.52, ALogP 4.33, HBA 3, HBD 1, PSA 40.51, QED 0.67
Compound (SMILES): CNC(=O)N(C)CCN1CCC(n2cc(-c3ccc(F)cc3)c3cc(C)ccc32)CC1
InChIKey: AVFXKVJXVWBTJZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from Dopamine receptor D2 rat striatal membranes
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 422.55, ALogP 4.66, HBA 3, HBD 1, PSA 40.51, QED 0.65
Compound (SMILES): CCNc1ccc2c(=O)oc(NC(C)C)nc2c1
InChIKey: VGTNAWJRNIUHOM-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 247.3, ALogP 2.44, HBA 5, HBD 2, PSA 67.16, QED 0.87
Compound (SMILES): CCc1ccc2c(=O)oc(NC(C)C)nc2c1
InChIKey: BSNUQACSNXORAB-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 232.28, ALogP 2.57, HBA 4, HBD 1, PSA 55.13, QED 0.88
Compound (SMILES): CCCc1cc(N(C)C)cc2nc(NC(C)C)oc(=O)c12
InChIKey: XBLMDBCOSWNUJN-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 289.38, ALogP 3.03, HBA 5, HBD 1, PSA 58.37, QED 0.92
Compound (SMILES): CCOc1nc2cc(N(C)C)ccc2c(=O)o1
InChIKey: HAKAQVIYDQRZMV-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 4.898 nM (pChEMBL 8.3100004196167)
Descriptors: MW 234.25, ALogP 1.65, HBA 5, HBD 0, PSA 55.57, QED 0.81
Compound (SMILES): CCOc1nc2cc(N)ccc2c(=O)o1
InChIKey: IDPFNMHCMKYVDO-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 206.2, ALogP 1.17, HBA 5, HBD 1, PSA 78.35, QED 0.75
Compound (SMILES): CN(C)C1CCN(CCc2c(C(=O)Nc3ccc(Cl)cc3Cl)sc3ccccc23)CC1
InChIKey: HFVUIOPIZOHHTD-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Ability to displace [125I]pPYY from AV12 cell line stably transfected with cloned human neuropeptide Y receptor type 1.
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 476.47, ALogP 6.03, HBA 4, HBD 1, PSA 35.58, QED 0.47
Compound (SMILES): COc1cc(CC2NCCc3c2cc(O)c(O)c3I)cc(OC)c1OC
InChIKey: WLHLKVDHKQZIAY-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Inhibitory activity against Beta-2 adrenergic receptor in guinea pig trachea after treatment with the compound
Measurement: EC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 471.29, ALogP 3.16, HBA 6, HBD 3, PSA 80.18, QED 0.46
Compound (SMILES): COc1ccc([C@H](CC(=O)O)N2CCN(CCCc3ccc4c(n3)NCCC4)C2=O)cn1
InChIKey: HGFOOLONGOBCMP-IBGZPJMESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaV-beta3 integrin binding
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 439.52, ALogP 2.73, HBA 6, HBD 2, PSA 107.89, QED 0.62
Compound (SMILES): COC(=O)C1=C(C)N=C(C)N(CCCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc(F)cc1F
InChIKey: ZOBKHHUMXIJHCW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity against Alpha-1A adrenergic receptor (recombinant human receptor) using [3H]prazosin.
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 567.68, ALogP 5.56, HBA 7, HBD 0, PSA 71.44, QED 0.28
Compound (SMILES): CCN1/C(=C/C=C/c2nc3nc4ccccc4nc3n2CC)C(C)(C)c2ccccc21
InChIKey: MLBNDPGSCNOWJZ-SUHZKUFFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Inhibition of [3H]SP binding in rat brain membranes
Measurement: IC50 = 7230 nM (pChEMBL 5.139999866485596)
Descriptors: MW 409.54, ALogP 5.71, HBA 5, HBD 0, PSA 46.84, QED 0.43
Compound (SMILES): CN(C)C1CCN(CCc2c(C(=O)c3ccc(Cl)cc3Cl)sc3ccccc23)CC1
InChIKey: LHUYMHZFCVCDFV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Ability to displace [125I]pPYY from AV12 cell line stably transfected with cloned human neuropeptide Y receptor type 1.
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 461.46, ALogP 6.01, HBA 4, HBD 0, PSA 23.55, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)C1CCCN1c1nc2ccccc2c(=O)o1)C(N)=O
InChIKey: QCSFQBWDFOIICQ-MLCCFXAWSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 21.38 nM (pChEMBL 7.670000076293945)
Descriptors: MW 372.43, ALogP 1.17, HBA 6, HBD 2, PSA 118.53, QED 0.79
Compound (SMILES): Cc1ccc(C)c2c(=O)oc(NC(C)C)nc12
InChIKey: XHHFVWKAOPWTSB-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 232.28, ALogP 2.63, HBA 4, HBD 1, PSA 55.13, QED 0.86
Compound (SMILES): Cc1cc(C)c2c(=O)oc(NC(C)C)nc2c1
InChIKey: GZCGRERTNIKHLF-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 5.888 nM (pChEMBL 8.229999542236328)
Descriptors: MW 232.28, ALogP 2.63, HBA 4, HBD 1, PSA 55.13, QED 0.86
Compound (SMILES): CC(=O)OCCCCCSc1ccccc1OC(C)=O
InChIKey: MXFFARYYXUHQEA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration in DMSO with purified human Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 296.39, ALogP 3.44, HBA 5, HBD 0, PSA 52.6, QED 0.32
Compound (SMILES): OC1(c2cc3ccccc3s2)CN2CCC1CC2
InChIKey: VWODLLGDEPWJCB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity for muscarinic acetylcholine receptor M1 by measuring displacement of [3H]QNB from guinea pig cerebral cortex
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 259.37, ALogP 2.81, HBA 3, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): COc1cc2nc(N(C)CCCCCCN(C)C(=O)c3cccc(CCl)c3)nc(N)c2cc1OC
InChIKey: CFTWHHOECOTFCI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonism of the norepinephrine induced contraction of rat isolated prostatic vas deferens.
Measurement: Kd = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 500.04, ALogP 4.74, HBA 7, HBD 1, PSA 93.81, QED 0.28
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CCCC1CCN(Cc3ccccc3)CC1)C2
InChIKey: JVEGMROXNVGBJY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibitory activity against acetylcholinesterase
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 407.55, ALogP 5.14, HBA 4, HBD 0, PSA 38.77, QED 0.61
Compound (SMILES): Cc1cccc2c(-c3ccc(F)cc3)cn(C3CCN(CCN4CCNC4=O)CC3)c12
InChIKey: BTXNBVXZBBDLMA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from Dopamine receptor D2 rat striatal membranes
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 420.53, ALogP 4.42, HBA 3, HBD 1, PSA 40.51, QED 0.66
Compound (SMILES): CCCNc1nc2cccc(C)c2c(=O)o1
InChIKey: NBMSYESECRHKNY-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity against human leukocyte elastase was determined
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 218.26, ALogP 2.32, HBA 4, HBD 1, PSA 55.13, QED 0.86
Compound (SMILES): CCCNc1nc2ccccc2c(=O)o1
InChIKey: QTUULNVXRXRNIL-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity against human leukocyte elastase was determined
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 204.23, ALogP 2.01, HBA 4, HBD 1, PSA 55.13, QED 0.83
Compound (SMILES): CCNc1nc2cccc(C)c2c(=O)o1
InChIKey: KDRJPSFCCXLIFK-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity against human leukocyte elastase was determined
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 204.23, ALogP 1.93, HBA 4, HBD 1, PSA 55.13, QED 0.81
Compound (SMILES): Cc1cccc2c(=O)oc(C(C)(C)C)nc12
InChIKey: XEHXEVURYNOGQI-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 54954.09 nM (pChEMBL 4.260000228881836)
Descriptors: MW 217.27, ALogP 2.79, HBA 3, HBD 0, PSA 43.1, QED 0.68
Compound (SMILES): CC(C)(C)c1nc2ccccc2c(=O)o1
InChIKey: HFTCHIFWCLFWHD-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 203.24, ALogP 2.49, HBA 3, HBD 0, PSA 43.1, QED 0.66
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3ccc(N)nc3)nc21
InChIKey: JEORFMMREVWKES-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 wild type Reverse transcriptase (RT)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 346.39, ALogP 2.87, HBA 6, HBD 1, PSA 88.24, QED 0.77
Compound (SMILES): CCc1cccc2nc(NC(C)C)oc(=O)c12
InChIKey: GTAYSONAZGTZAS-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity against human leukocyte elastase was determined
Measurement: Ki = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 232.28, ALogP 2.57, HBA 4, HBD 1, PSA 55.13, QED 0.88
Compound (SMILES): Cc1ccc2nc(C(F)(F)F)oc(=O)c2c1
InChIKey: LROLPEKXTPRQGJ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 229.16, ALogP 2.52, HBA 3, HBD 0, PSA 43.1, QED 0.7
Compound (SMILES): O=c1oc(-c2cccc([N+](=O)[O-])c2)nc2ccccc12
InChIKey: WKYQIWUAPDQQRV-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 4365.16 nM (pChEMBL 5.360000133514404)
Descriptors: MW 268.23, ALogP 2.76, HBA 5, HBD 0, PSA 86.24, QED 0.53
Compound (SMILES): O=C1Nc2c(CN3CCOCC3)ccnc2N(C2CC2)c2ncccc21
InChIKey: DJJGHDUJVKRXFH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for inhibition of WT HIV type I reverse transcriptase.
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 351.41, ALogP 2.17, HBA 6, HBD 1, PSA 70.59, QED 0.91
Compound (SMILES): O=C1Nc2c(CSc3ccccc3)ccnc2N(C2CC2)c2ncccc21
InChIKey: UVEOQKOAQWOPQF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for inhibition of WT HIV type I reverse transcriptase.
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 374.47, ALogP 4.64, HBA 5, HBD 1, PSA 58.12, QED 0.67
Compound (SMILES): Cc1ccc2c(c1)c(-c1ccc(F)cc1)cn2C1CCN(C)CC1
InChIKey: UJOWBALLYUQQQK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from Dopamine receptor D2 rat striatal membranes
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 322.43, ALogP 5.02, HBA 2, HBD 0, PSA 8.17, QED 0.64
Compound (SMILES): Cc1ccc2c(c1)c(-c1ccc(F)cc1)cn2C1CCN(CCN2CCN(C(C)C)C2=O)CC1
InChIKey: AOVJKFZMDSJQDY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from Dopamine receptor D2 rat striatal membranes
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 462.61, ALogP 5.54, HBA 3, HBD 0, PSA 31.72, QED 0.48
Compound (SMILES): Cc1ccc2c(c1)c(-c1ccc(F)cc1)c(C)n2C1CCN(CCN2CCNC2=O)CC1
InChIKey: OUEICZGYFSHCOY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from Dopamine receptor D2 rat striatal membranes
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 434.56, ALogP 4.73, HBA 3, HBD 1, PSA 40.51, QED 0.63
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3ccc(OC)nc3)nc21
InChIKey: NCVOSWVSMRJCQB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 wild type Reverse transcriptase (RT)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 361.41, ALogP 3.3, HBA 6, HBD 0, PSA 71.45, QED 0.71
Compound (SMILES): CN1C(=O)c2cccnc2N(C2CC2)c2nc(-c3cccnc3)ccc21
InChIKey: SASUXSFGYXUPHS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 wild type Reverse transcriptase (RT)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 343.39, ALogP 3.43, HBA 5, HBD 0, PSA 62.22, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(C(=O)c3ccccc3)CC1)C2
InChIKey: YQBRYKBOTSCJNG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of Acetylcholinesterase activity in mouse brain homogenate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.48, ALogP 4, HBA 4, HBD 0, PSA 55.84, QED 0.77
Compound (SMILES): CCSC[C@H](CC1CCCCC1)NCc1ccc(C(=O)N[C@@H](CCSC)C(=O)O)c(-c2ccccc2C)c1
InChIKey: SAVLZOMOKUOGAK-SVEHJYQDSA-N
Target: Protein farnesyltransferase (PFT) (PROTEIN COMPLEX), Plasmodium falciparum
UniProt: Q5EI74
Assay: Inhibition of biotinylated lamin B peptide farnesylation by Plasmodium falciparum farnesyltransferase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 556.84, ALogP 6.78, HBA 5, HBD 3, PSA 78.43, QED 0.22
Compound (SMILES): CCN1c2ncccc2C(=O)Nc2c(C)cc(C(C)C)nc21
InChIKey: OWUIXLYXHSECMR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 wild type Reverse transcriptase (RT)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 296.37, ALogP 3.63, HBA 4, HBD 1, PSA 58.12, QED 0.92
Compound (SMILES): Cn1cc(/C=C/C(=O)c2ccccc2)cc1/C=C/C(=O)NO
InChIKey: ZDBWMZVBCYVNPS-FIFLTTCUSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Tested for maize Histone deacetylase 2 inhibitory activity
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 296.33, ALogP 2.44, HBA 4, HBD 2, PSA 71.33, QED 0.39
Compound (SMILES): CCCCCCCN(C)c1ccccc1OC(C)=O
InChIKey: VQTYJVHNELWOMQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration in DMSO with purified human Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 263.38, ALogP 4.02, HBA 3, HBD 0, PSA 29.54, QED 0.4
Compound (SMILES): CCCc1nc2ccccc2c(=O)o1
InChIKey: UXLGTGPMUITKPA-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 189.21, ALogP 2.14, HBA 3, HBD 0, PSA 43.1, QED 0.73
Compound (SMILES): Cc1nc2cc3ccccc3cc2c(=O)o1
InChIKey: KHSZXXNXORNERH-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 211.22, ALogP 2.65, HBA 3, HBD 0, PSA 43.1, QED 0.54
Compound (SMILES): CCCOc1cc(CC)c2c(=O)oc(NC(C)C)nc2c1
InChIKey: VRBMYQAMWLDLOO-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 21.38 nM (pChEMBL 7.670000076293945)
Descriptors: MW 290.36, ALogP 3.36, HBA 5, HBD 1, PSA 64.36, QED 0.88
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccc(OC)cc3)CC2)C1c1ccc(F)c(F)c1
InChIKey: FVPNEWFMSBECIY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 557.6, ALogP 3.41, HBA 7, HBD 2, PSA 103.45, QED 0.38
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC3(CC2)OC(=O)c2ccccc23)C1c1ccc(F)c(F)c1
InChIKey: MWRJZYVRTRKJED-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against alpha-1A adrenergic receptor of human liver microsomes
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 568.58, ALogP 3.74, HBA 7, HBD 2, PSA 117.28, QED 0.4
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(OC)(c3ccccc3)CC2)C1c1ccc(F)c(F)c1
InChIKey: FUAZJQZXKXKCSP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against alpha-1A adrenergic receptor of human liver microsomes
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 556.61, ALogP 4.22, HBA 6, HBD 2, PSA 100.21, QED 0.37
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2nc3c(c(=O)n(CC4CC4)c(=O)n3CC3CC3)n2Cc2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: WMLQDAQZJUFQHC-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Concentration required to inhibit 50% activity of phosphodiesterase VA isoenzyme at 100 uM
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 625.7, ALogP 3.06, HBA 12, HBD 1, PSA 144.91, QED 0.24
Compound (SMILES): O=c1oc(Cc2ccccc2)nc2ccccc12
InChIKey: DDRPLKODWUPIEW-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 237.26, ALogP 2.78, HBA 3, HBD 0, PSA 43.1, QED 0.69
Compound (SMILES): Cc1cc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)cc([Si](C)(C)C)c1
InChIKey: MATVJRKEQYJUEB-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of binding of [125I]SP to the CHO cell line expressing human Tachykinin receptor 1
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 469.75
Compound (SMILES): O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3cc(Cl)ccc23)CC1
InChIKey: KAVXLKNTCZXGHC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiperone from Dopamine receptor D2 from rat striatal membranes
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 440.95, ALogP 4.63, HBA 3, HBD 1, PSA 40.51, QED 0.63
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3ccc(O)nc3)nc21
InChIKey: DKPJAYUDNYKRLE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 wild type Reverse transcriptase (RT)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 347.38, ALogP 2.99, HBA 6, HBD 1, PSA 82.45, QED 0.77
Compound (SMILES): CN1C(=O)c2cccnc2N(C2CC2)c2nc(-c3ccncc3)ccc21
InChIKey: MWENNCGXKSSEBF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 wild type Reverse transcriptase (RT)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 343.39, ALogP 3.43, HBA 5, HBD 0, PSA 62.22, QED 0.71
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3ccsc3)nc21
InChIKey: DMCPRSCBJQRXFA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 wild type Reverse transcriptase (RT)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 336.42, ALogP 3.95, HBA 5, HBD 0, PSA 49.33, QED 0.71
Compound (SMILES): Cc1nc2c(N)cccc2c(=O)o1
InChIKey: ZSFKGRACIOETIF-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 176.17, ALogP 1.08, HBA 4, HBD 1, PSA 69.12, QED 0.61
Compound (SMILES): COc1ccc([C@H](CC(=O)O)N2CCN(CCC(=O)c3ccc4c(n3)NCCC4)C2=O)cn1
InChIKey: KWKNIANILQEFIG-SFHVURJKSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaV-beta3 integrin binding
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 453.5, ALogP 2.37, HBA 7, HBD 2, PSA 124.96, QED 0.55
Compound (SMILES): COc1ccc([C@H](CC(=O)O)N2CCN(CCCc3ccc4c(n3)NC(=O)CC4)C2=O)cn1
InChIKey: HKJVTJLXBTWJFY-SFHVURJKSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaV-beta3 integrin binding
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 453.5, ALogP 2.26, HBA 6, HBD 2, PSA 124.96, QED 0.6
Compound (SMILES): COc1ccc([C@H](CC(=O)O)N2CCN(CCCc3ccc4c(n3)NC(O)CC4)C2=O)cn1
InChIKey: YSUOCWJZGZEUQT-OYKVQYDMSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaV-beta3 integrin binding
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 455.52, ALogP 2.05, HBA 7, HBD 3, PSA 128.12, QED 0.52
Compound (SMILES): CN(C)C1C2CCC(CC2O)C1c1ccccc1
InChIKey: WSESHWZVUAAHCK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory potency against dopamine (DA) transporter using [3H]WIN-35428 (WIN-) binding assay.
Measurement: IC50 = 7040 nM (pChEMBL 5.150000095367432)
Descriptors: MW 245.37, ALogP 2.49, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CN(C)C1C2CCC(CC2=O)C1c1ccccc1
InChIKey: ZZMFVOLMDOEQOA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory potency against dopamine (DA) transporter using [3H]WIN-35428 (WIN-) binding assay.
Measurement: IC50 = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 243.35, ALogP 2.7, HBA 2, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3cc(C(F)(F)F)ccc23)CC1
InChIKey: OIEXLUYLHWCBJN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiperone from Dopamine receptor D2 from rat striatal membranes
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 474.5, ALogP 4.99, HBA 3, HBD 1, PSA 40.51, QED 0.53
Compound (SMILES): CC(=O)OC1CC2CCC1C(N(C)C)C2c1ccccc1
InChIKey: XFWUBTOVNIICAF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory potency against dopamine (DA) transporter using [3H]WIN-35428 (WIN-) binding assay.
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 287.4, ALogP 3.06, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): Cc1ccc2c(C3CCN(CCN4CCN(C(C)C)C4=O)CC3)cn(-c3cccc(C(F)(F)F)c3)c2c1
InChIKey: KHMNDCKIIWBMLG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiperone from Dopamine receptor D2 from rat striatal membranes
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 512.62, ALogP 6.28, HBA 3, HBD 0, PSA 31.72, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)n2c(N)nc3c2c(=O)n(CC2CC2)c(=O)n3CC2CC2)cc1OC
InChIKey: MTFLXEFXWLMMKN-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Concentration required to inhibit 50% activity of phosphodiesterase VA isoenzyme at 100 uM
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 475.53, ALogP 1.02, HBA 11, HBD 1, PSA 140.44, QED 0.51
Compound (SMILES): CC(C)c1ccc2c(C3CCN(CCN4CCN(C(C)C)C4=O)CC3)cn(-c3ccc(F)cc3)c2c1
InChIKey: KSBIMIXXUPKBLA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiperone from Dopamine receptor D2 from rat striatal membranes
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 490.67, ALogP 6.22, HBA 3, HBD 0, PSA 31.72, QED 0.39
Compound (SMILES): O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3cc(F)ccc23)CC1
InChIKey: KQKWCYWIRKGLKQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiperone from Dopamine receptor D2 from rat striatal membranes
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 424.5, ALogP 4.11, HBA 3, HBD 1, PSA 40.51, QED 0.67
Compound (SMILES): CC(C)N1CCN(CCN2CCC(c3cn(-c4ccc(F)cc4)c4cc(F)ccc34)CC2)C1=O
InChIKey: APNZRLLPQMBJPZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiperone from Dopamine receptor D2 from rat striatal membranes
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 466.58, ALogP 5.23, HBA 3, HBD 0, PSA 31.72, QED 0.5
Compound (SMILES): Cc1ccc2c(C3CCN(CCNC(=O)NC(C)C)CC3)cn(-c3ccc(F)cc3)c2c1
InChIKey: VINVVWQQTYVRCW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiperone from Dopamine receptor D2 from rat striatal membranes
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 436.58, ALogP 4.97, HBA 3, HBD 2, PSA 49.3, QED 0.57