lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C(=O)O)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1
InChIKey: MITFXPHMIHQXPI-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 301.73, ALogP 4.34, HBA 3, HBD 1, PSA 63.33, QED 0.78
Compound (SMILES): CNC[C@H](O)c1cccc(O)c1
InChIKey: SONNWYBIRXJNDC-VIFPVBQESA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: In vitro agonist potency towards Alpha-1D adrenergic receptor in rat aorta
Measurement: EC50 = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 167.21, ALogP 0.65, HBA 3, HBD 3, PSA 52.49, QED 0.62
Compound (SMILES): C[C@H]1C2CCCC1(c1cccc(O)c1)CCN2CCc1ccccc1
InChIKey: FJRARMQVERMSNJ-NWLLBJEDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [35S]GTP-gamma-S, binding in guinea pig caudate stimulated by SNC80 (Opioid receptor delta 1)
Measurement: Ki = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 335.49, ALogP 4.77, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CCC(=O)c1ccc(F)c(C2CC2NC(=O)Nc2ccc(Br)cn2)c1O
InChIKey: VRAJWAGCJIXJHQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: HIV-1 reverse transcriptase inhibitory activity against Asn103 mutant using (poly)rC600*(oligo)dGT as template primer.
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 422.25, ALogP 3.96, HBA 4, HBD 3, PSA 91.32, QED 0.64
Compound (SMILES): NCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XZUQLQNOMFGRFJ-FLNNQWSLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against H278E human adenosine A2A receptor expressed in CHO cells using [3H]- ZM-241385
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 323.31, ALogP -2.9, HBA 10, HBD 5, PSA 174.43, QED 0.4
Compound (SMILES): C/C(=C\c1ccc(C(=O)O)cc1)c1cc2c(cc1C(C)C)C(C)(C)CCC2(C)C
InChIKey: ZISXJFRVMXBXDD-NBVRZTHBSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity against retinoic Acid beta receptors co-transfected into CV-1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.57, ALogP 7.42, HBA 1, HBD 1, PSA 37.3, QED 0.55
Compound (SMILES): CP(=O)(O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2ccccc2)[C@H](O)C[C@@H]1O
InChIKey: RXTAVSNCEWWPED-LUQOTIDNSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro binding at DP human prostaglandin receptor using [3H]- PGD-2 as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.47, ALogP 2.97, HBA 5, HBD 4, PSA 107.22, QED 0.25
Compound (SMILES): O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ncccc2N1
InChIKey: NTSBZVCEIVPKBJ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 328.17, ALogP 3.49, HBA 2, HBD 2, PSA 57.78, QED 0.66
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCC[PH](=O)O)[C@@H](O)C[C@H]1O
InChIKey: AVGLHCULUVOTRL-LYDKCQJDSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro binding at DP human prostaglandin receptor using [3H]- PGD-2 as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.46, ALogP 3.04, HBA 4, HBD 4, PSA 97.99, QED 0.24
Compound (SMILES): C[N+]1(C)CCN(c2ccccc2)CC1
InChIKey: MKGIQRNAGSSHRV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 191.3, ALogP 1.58, HBA 1, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): CCC(=O)c1ccc(F)c(C2CC2NC(=O)Nc2ccc(Cl)cn2)c1O
InChIKey: LSOMQLHUCGDDFP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: HIV-1 reverse transcriptase inhibitory activity against Asn103 mutant using (poly)rC600*(oligo)dGT as template primer.
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 377.8, ALogP 3.85, HBA 4, HBD 3, PSA 91.32, QED 0.69
Compound (SMILES): COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1
InChIKey: WUADCCWRTIWANL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 284.27, ALogP 2.88, HBA 5, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): CO[C@@H]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@@]23C1
InChIKey: ALSKYCOJJPXPFS-CZUORRHYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibitory concentration against Nicotinic acetylcholine receptor alpha2-beta4
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 275.35, ALogP 1.81, HBA 4, HBD 0, PSA 38.77, QED 0.54
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3csc(C#N)c3)cc21
InChIKey: QASVQWYKHBDCLY-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Cross-reactivity as binding to human mineralocorticoid receptor (hMR)
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 280.4, ALogP 4.89, HBA 3, HBD 1, PSA 35.82, QED 0.81
Compound (SMILES): Cc1cc(C#N)sc1-c1ccc2c(c1)C(C)CC(C)(C)N2
InChIKey: RSVKCRGCARHPAC-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity at progesterone receptor
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 296.44, ALogP 5.29, HBA 3, HBD 1, PSA 35.82, QED 0.78
Compound (SMILES): CC(N)Cc1c[nH]c2ccc3c(c12)CCCO3
InChIKey: VVHJUSGIUWQPIT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibitory constant against cloned human 5-hydroxytryptamine 2C receptor using with [125I]- DOI radioligand
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 230.31, ALogP 2.38, HBA 2, HBD 2, PSA 51.04, QED 0.83
Compound (SMILES): C[C@H](N)Cc1c[nH]c2ccc3c(c12)CCCO3
InChIKey: VVHJUSGIUWQPIT-VIFPVBQESA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibitory constant against 5-hydroxytryptamine 1B receptor using with [125I]- cyanopindolol radioligand
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 230.31, ALogP 2.38, HBA 2, HBD 2, PSA 51.04, QED 0.83
Compound (SMILES): CC(N)Cc1cn(C)c2ccc3c(c12)CCCO3
InChIKey: HPEOSNKVEAJRAK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibitory constant against cloned human 5-hydroxytryptamine 2C receptor using with [125I]- DOI radioligand
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 244.34, ALogP 2.39, HBA 3, HBD 1, PSA 40.18, QED 0.88
Compound (SMILES): CCCC(=O)NC(CCc1ccccc1)C(C)(C)C(=O)OC(=O)C(C)(C)C(CCc1ccccc1)NC(=O)CCC
InChIKey: DGAACZPYHKOXDE-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human leukocyte cathepsin G (h-CG)
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 564.77, ALogP 5.94, HBA 5, HBD 2, PSA 101.57, QED 0.19
Compound (SMILES): CC(C)(C(=O)OC(=O)C(C)(C)C(CCc1ccccc1)NC(=O)c1ccccc1)C(CCc1ccccc1)NC(=O)c1ccccc1
InChIKey: AZTARPFJXYNPTC-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human leukocyte cathepsin G (h-CG)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 632.8, ALogP 6.97, HBA 5, HBD 2, PSA 101.57, QED 0.12
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O
InChIKey: IJHCWGDIGBABKC-GDHOWUIUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Activity against [35S]GTP-gamma-S binding to human delta opioid receptor expressed in HN9.10 cells
Measurement: EC50 = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 1075.19
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccc(N)c(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LOGOEBMHHXYBID-MOROJQBDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human adenosine A3 receptor measured by radioligand binding assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 525.31, ALogP -0.01, HBA 10, HBD 5, PSA 160.44, QED 0.23
Compound (SMILES): CC(=O)c1cnc2oc3ccc(O)cc3c2c1-c1ccccc1
InChIKey: RTDFHOPDAYJLII-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of GST-tagged CDK7/cyclinH/MAT1 (unknown origin) expressed in Baculovirus infected Sf9 cells using YSPTSPS-2 KK peptide as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 303.32, ALogP 4.56, HBA 4, HBD 1, PSA 63.33, QED 0.55
Compound (SMILES): COC(=O)C1C(c2ccc(O)c(O)c2)CC2CCC1N2C
InChIKey: KFDFKTMFADMFFP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RT155 binding in HEK cells expressing human SERT
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 291.35, ALogP 1.84, HBA 5, HBD 2, PSA 70, QED 0.64
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(Sc4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: KMOIDYHHPHGHBT-MEDUHNTESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 433.91, ALogP 3.79, HBA 7, HBD 3, PSA 94.14, QED 0.58
Compound (SMILES): N[C@H]1[C@@H](O)[C@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)O[C@@H]1CO
InChIKey: HDPXLHTWJXNUCC-CTWCOEIASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity at Mutant (H272E) human adenosine A3 receptor expressed in COS-7 cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 482.28, ALogP 0.62, HBA 9, HBD 4, PSA 131.34, QED 0.39
Compound (SMILES): CC(C(=O)O)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1
InChIKey: MITFXPHMIHQXPI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 301.73, ALogP 4.34, HBA 3, HBD 1, PSA 63.33, QED 0.78
Compound (SMILES): CNC[C@H](O)c1cccc(O)c1
InChIKey: SONNWYBIRXJNDC-VIFPVBQESA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 167.21, ALogP 0.65, HBA 3, HBD 3, PSA 52.49, QED 0.62
Compound (SMILES): C[C@H]1C2CCCC1(c1cccc(O)c1)CCN2CCc1ccccc1
InChIKey: FJRARMQVERMSNJ-NWLLBJEDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [35S]GTP-gamma-S, binding in guinea pig caudate stimulated by U69,593 in Opioid receptor kappa 1
Measurement: Ki = 1.34 nM (pChEMBL 8.869999885559082)
Descriptors: MW 335.49, ALogP 4.77, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): NCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XZUQLQNOMFGRFJ-FLNNQWSLSA-N
Target: 2-oxoglutarate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6Y1R5
Assay: Binding activity of P3 purinoceptor-like protein (P3LP) using radioligand 40 nM [3H]NECA from rat brain membranes
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 323.31, ALogP -2.9, HBA 10, HBD 5, PSA 174.43, QED 0.4
Compound (SMILES): C/C(=C\c1ccc(C(=O)O)cc1)c1cc2c(cc1C(C)C)C(C)(C)CCC2(C)C
InChIKey: ZISXJFRVMXBXDD-NBVRZTHBSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity against retinoic Acid gamma receptors co-transfected into CV-1 cells
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 390.57, ALogP 7.42, HBA 1, HBD 1, PSA 37.3, QED 0.55
Compound (SMILES): O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ncccc2N1
InChIKey: NTSBZVCEIVPKBJ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KB1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 328.17, ALogP 3.49, HBA 2, HBD 2, PSA 57.78, QED 0.66
Compound (SMILES): C[N+]1(C)CCN(c2ccccc2)CC1
InChIKey: MKGIQRNAGSSHRV-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. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 191.3, ALogP 1.58, HBA 1, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): CCC(=O)c1ccc(F)c(C2CC2NC(=O)Nc2ccc(Cl)cn2)c1O
InChIKey: LSOMQLHUCGDDFP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: HIV-1 reverse transcriptase inhibitory activity against Wild Type Reverse transcriptase using (poly)rC600*(oligo)dGT as template primer.
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 377.8, ALogP 3.85, HBA 4, HBD 3, PSA 91.32, QED 0.69
Compound (SMILES): COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1
InChIKey: WUADCCWRTIWANL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 284.27, ALogP 2.88, HBA 5, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): CO[C@@H]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@@]23C1
InChIKey: ALSKYCOJJPXPFS-CZUORRHYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibitory concentration against Nicotinic acetylcholine receptor alpha2-beta4
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 275.35, ALogP 1.81, HBA 4, HBD 0, PSA 38.77, QED 0.54
Compound (SMILES): Cc1cc(C#N)sc1-c1ccc2c(c1)C(C)CC(C)(C)N2
InChIKey: RSVKCRGCARHPAC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor assessed as glucose response element transcriptional transactivation by luciferase assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 296.44, ALogP 5.29, HBA 3, HBD 1, PSA 35.82, QED 0.78
Compound (SMILES): CC(N)Cc1c[nH]c2ccc3c(c12)CCCO3
InChIKey: VVHJUSGIUWQPIT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibitory constant against 5-hydroxytryptamine 1B receptor using with [125I]- cyanopindolol radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 230.31, ALogP 2.38, HBA 2, HBD 2, PSA 51.04, QED 0.83
Compound (SMILES): C[C@H](N)Cc1c[nH]c2ccc3c(c12)CCCO3
InChIKey: VVHJUSGIUWQPIT-VIFPVBQESA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Inhibitory constant against human 5-hydroxytryptamine 5A receptor using [3H]LSD radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 230.31, ALogP 2.38, HBA 2, HBD 2, PSA 51.04, QED 0.83
Compound (SMILES): CCCC(=O)NC(CCc1ccccc1)C(C)(C)C(=O)OC(=O)C(C)(C)C(CCc1ccccc1)NC(=O)CCC
InChIKey: DGAACZPYHKOXDE-UHFFFAOYSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Inhibitory activity against porcine pancreatic elastase (PPE)
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 564.77, ALogP 5.94, HBA 5, HBD 2, PSA 101.57, QED 0.19
Compound (SMILES): CC(C)(C(=O)OC(=O)C(C)(C)C(CCc1ccccc1)NC(=O)c1ccccc1)C(CCc1ccccc1)NC(=O)c1ccccc1
InChIKey: AZTARPFJXYNPTC-UHFFFAOYSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Inhibitory activity against porcine pancreatic elastase (PPE)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 632.8, ALogP 6.97, HBA 5, HBD 2, PSA 101.57, QED 0.12
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O
InChIKey: IJHCWGDIGBABKC-GDHOWUIUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Activity against [35S]GTP-gamma-S binding to human delta opioid receptor expressed in HN9.10 cells
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 1075.19
Compound (SMILES): CC(=O)c1cnc2oc3ccc(O)cc3c2c1-c1ccccc1
InChIKey: RTDFHOPDAYJLII-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of GST-tagged CDK9/CyclinT1 (unknown origin) expressed in Baculovirus infected Sf9 cells using YSPTSPS-2 KK peptide as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 303.32, ALogP 4.56, HBA 4, HBD 1, PSA 63.33, QED 0.55
Compound (SMILES): COC(=O)C1C(c2ccc(O)c(O)c2)CC2CCC1N2C
InChIKey: KFDFKTMFADMFFP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RT155 binding in HEK cells expressing human NET
Measurement: Ki = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 291.35, ALogP 1.84, HBA 5, HBD 2, PSA 70, QED 0.64
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(Sc4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: KMOIDYHHPHGHBT-MEDUHNTESA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1-cyclin B1
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 433.91, ALogP 3.79, HBA 7, HBD 3, PSA 94.14, QED 0.58
Compound (SMILES): N[C@H]1[C@@H](O)[C@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)O[C@@H]1CO
InChIKey: HDPXLHTWJXNUCC-CTWCOEIASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at rat brain Adenosine A1 receptor
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 482.28, ALogP 0.62, HBA 9, HBD 4, PSA 131.34, QED 0.39
Compound (SMILES): CC(C(=O)O)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1
InChIKey: MITFXPHMIHQXPI-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 301.73, ALogP 4.34, HBA 3, HBD 1, PSA 63.33, QED 0.78
Compound (SMILES): CNC[C@H](O)c1cccc(O)c1
InChIKey: SONNWYBIRXJNDC-VIFPVBQESA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 167.21, ALogP 0.65, HBA 3, HBD 3, PSA 52.49, QED 0.62
Compound (SMILES): NCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XZUQLQNOMFGRFJ-FLNNQWSLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity at wild-type Adenosine A3 receptor expressed in COS-7 cells
Measurement: Ki = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 323.31, ALogP -2.9, HBA 10, HBD 5, PSA 174.43, QED 0.4
Compound (SMILES): C/C(=C\c1ccc(C(=O)O)cc1)c1cc2c(cc1C(C)C)C(C)(C)CCC2(C)C
InChIKey: ZISXJFRVMXBXDD-NBVRZTHBSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity against retinoic Acid X alpha receptors co-transfected into CV-1 cells
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 390.57, ALogP 7.42, HBA 1, HBD 1, PSA 37.3, QED 0.55
Compound (SMILES): O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ncccc2N1
InChIKey: NTSBZVCEIVPKBJ-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCD
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 328.17, ALogP 3.49, HBA 2, HBD 2, PSA 57.78, QED 0.66
Compound (SMILES): C[N+]1(C)CCN(c2ccccc2)CC1
InChIKey: MKGIQRNAGSSHRV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 191.3, ALogP 1.58, HBA 1, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): CCC(=O)c1ccc(F)c(C2CC2NC(=O)Nc2ccc(Cl)cn2)c1O
InChIKey: LSOMQLHUCGDDFP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: HIV-1 reverse transcriptase inhibitory activity against Ile 100 mutant using (poly)rC600*(oligo)dGT as template primer.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 377.8, ALogP 3.85, HBA 4, HBD 3, PSA 91.32, QED 0.69
Compound (SMILES): COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1
InChIKey: WUADCCWRTIWANL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 284.27, ALogP 2.88, HBA 5, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): Cc1cc(C#N)sc1-c1ccc2c(c1)C(C)CC(C)(C)N2
InChIKey: RSVKCRGCARHPAC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor assessed as inhibition of dexamethasone-induced glucose response element transcriptional transactivation by luciferase assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 296.44, ALogP 5.29, HBA 3, HBD 1, PSA 35.82, QED 0.78
Compound (SMILES): CC(N)Cc1c[nH]c2ccc3c(c12)CCCO3
InChIKey: VVHJUSGIUWQPIT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Inhibitory constant against human 5-hydroxytryptamine 5A receptor using [3H]LSD radioligand
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 230.31, ALogP 2.38, HBA 2, HBD 2, PSA 51.04, QED 0.83
Compound (SMILES): C[C@H](N)Cc1c[nH]c2ccc3c(c12)CCCO3
InChIKey: VVHJUSGIUWQPIT-VIFPVBQESA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Inhibitory constant against 5-hydroxytryptamine 3 receptor using [3H]GR-65630 radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 230.31, ALogP 2.38, HBA 2, HBD 2, PSA 51.04, QED 0.83
Compound (SMILES): CCCC(=O)NC(CCc1ccccc1)C(C)(C)C(=O)OC(=O)C(C)(C)C(CCc1ccccc1)NC(=O)CCC
InChIKey: DGAACZPYHKOXDE-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against porcine pancreatic trypsin (TRP)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 564.77, ALogP 5.94, HBA 5, HBD 2, PSA 101.57, QED 0.19
Compound (SMILES): CC(C)(C(=O)OC(=O)C(C)(C)C(CCc1ccccc1)NC(=O)c1ccccc1)C(CCc1ccccc1)NC(=O)c1ccccc1
InChIKey: AZTARPFJXYNPTC-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against porcine pancreatic trypsin (TRP)
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 632.8, ALogP 6.97, HBA 5, HBD 2, PSA 101.57, QED 0.12
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O
InChIKey: IJHCWGDIGBABKC-GDHOWUIUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Activity against [35S]GTP-gamma-S binding to rat mu opioid receptor expressed in HN9.10 cells
Measurement: EC50 = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 1075.19
Compound (SMILES): COC(=O)C1C(c2ccc(O)c(O)c2)CC2CCC1N2C
InChIKey: KFDFKTMFADMFFP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine uptake in HEK cells expressing human NET
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 291.35, ALogP 1.84, HBA 5, HBD 2, PSA 70, QED 0.64
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(Sc4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: KMOIDYHHPHGHBT-MEDUHNTESA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin E
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 433.91, ALogP 3.79, HBA 7, HBD 3, PSA 94.14, QED 0.58
Compound (SMILES): N[C@H]1[C@@H](O)[C@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)O[C@@H]1CO
InChIKey: HDPXLHTWJXNUCC-CTWCOEIASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity at rat brain Adenosine A2A receptor in CHO cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 482.28, ALogP 0.62, HBA 9, HBD 4, PSA 131.34, QED 0.39
Compound (SMILES): CC(C(=O)O)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1
InChIKey: MITFXPHMIHQXPI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 301.73, ALogP 4.34, HBA 3, HBD 1, PSA 63.33, QED 0.78
Compound (SMILES): CNC[C@H](O)c1cccc(O)c1
InChIKey: SONNWYBIRXJNDC-VIFPVBQESA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 167.21, ALogP 0.65, HBA 3, HBD 3, PSA 52.49, QED 0.62
Compound (SMILES): NCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XZUQLQNOMFGRFJ-FLNNQWSLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity at Mutant (H272E) human adenosine A3 receptor expressed in COS-7 cells
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 323.31, ALogP -2.9, HBA 10, HBD 5, PSA 174.43, QED 0.4
Compound (SMILES): C/C(=C\c1ccc(C(=O)O)cc1)c1cc2c(cc1C(C)C)C(C)(C)CCC2(C)C
InChIKey: ZISXJFRVMXBXDD-NBVRZTHBSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Binding affinity against retinoic Acid X beta receptors co-transfected into CV-1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.57, ALogP 7.42, HBA 1, HBD 1, PSA 37.3, QED 0.55
Compound (SMILES): O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ncccc2N1
InChIKey: NTSBZVCEIVPKBJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK13
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 328.17, ALogP 3.49, HBA 2, HBD 2, PSA 57.78, QED 0.66
Compound (SMILES): C[N+]1(C)CCN(c2ccccc2)CC1
InChIKey: MKGIQRNAGSSHRV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 191.3, ALogP 1.58, HBA 1, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): CCC(=O)c1ccc(F)c(C2CC2NC(=O)Nc2ccc(Cl)cn2)c1O
InChIKey: LSOMQLHUCGDDFP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: HIV-1 reverse transcriptase inhibitory activity against Cys181 mutant using (poly)rC600*(oligo)dGT as template primer.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 377.8, ALogP 3.85, HBA 4, HBD 3, PSA 91.32, QED 0.69
Compound (SMILES): COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1
InChIKey: WUADCCWRTIWANL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 284.27, ALogP 2.88, HBA 5, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): Cc1cc(C#N)sc1-c1ccc2c(c1)C(C)CC(C)(C)N2
InChIKey: RSVKCRGCARHPAC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at glucocorticoid receptor assessed as repression of TNFalpha and IL1 beta-induced E-selectin expression
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 296.44, ALogP 5.29, HBA 3, HBD 1, PSA 35.82, QED 0.78
Compound (SMILES): CC(N)Cc1c[nH]c2ccc3c(c12)CCCO3
InChIKey: VVHJUSGIUWQPIT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Inhibitory constant against 5-hydroxytryptamine 3 receptor using [3H]GR-65630 radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 230.31, ALogP 2.38, HBA 2, HBD 2, PSA 51.04, QED 0.83
Compound (SMILES): C[C@H](N)Cc1c[nH]c2ccc3c(c12)CCCO3
InChIKey: VVHJUSGIUWQPIT-VIFPVBQESA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Inhibitory constant against 5-hydroxytryptamine 4 receptor using [3H]GR-113808 radioligand
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 230.31, ALogP 2.38, HBA 2, HBD 2, PSA 51.04, QED 0.83
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O
InChIKey: IJHCWGDIGBABKC-GDHOWUIUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Activity against [35S]GTP-gamma-S binding to rat mu opioid receptor expressed in HN9.10 cells
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 1075.19
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(Sc4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: KMOIDYHHPHGHBT-MEDUHNTESA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of Cyclin-dependent kinase 4-cyclin D1
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 433.91, ALogP 3.79, HBA 7, HBD 3, PSA 94.14, QED 0.58
Compound (SMILES): CC(C(=O)O)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1
InChIKey: MITFXPHMIHQXPI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 301.73, ALogP 4.34, HBA 3, HBD 1, PSA 63.33, QED 0.78
Compound (SMILES): CNC[C@H](O)c1cccc(O)c1
InChIKey: SONNWYBIRXJNDC-VIFPVBQESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at alpha-1A adrenergic receptor (unknown origin) after 5 hrs by CCF4-AM staining-based cellular assay
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 167.21, ALogP 0.65, HBA 3, HBD 3, PSA 52.49, QED 0.62
Compound (SMILES): NCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XZUQLQNOMFGRFJ-FLNNQWSLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity at rat adenosine A3 receptor in CHO cells
Measurement: Ki = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 323.31, ALogP -2.9, HBA 10, HBD 5, PSA 174.43, QED 0.4
Compound (SMILES): C/C(=C\c1ccc(C(=O)O)cc1)c1cc2c(cc1C(C)C)C(C)(C)CCC2(C)C
InChIKey: ZISXJFRVMXBXDD-NBVRZTHBSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Binding affinity against retinoic Acid X gamma receptors co-transfected into CV-1 cells
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 390.57, ALogP 7.42, HBA 1, HBD 1, PSA 37.3, QED 0.55
Compound (SMILES): O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ncccc2N1
InChIKey: NTSBZVCEIVPKBJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SRC
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 328.17, ALogP 3.49, HBA 2, HBD 2, PSA 57.78, QED 0.66
Compound (SMILES): C[N+]1(C)CCN(c2ccccc2)CC1
InChIKey: MKGIQRNAGSSHRV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 191.3, ALogP 1.58, HBA 1, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): CCC(=O)c1ccc(F)c(C2CC2NC(=O)Nc2ccc(Cl)cn2)c1O
InChIKey: LSOMQLHUCGDDFP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: HIV-1 reverse transcriptase inhibitory activity against Asn103 mutant using (poly)rC600*(oligo)dGT as template primer.
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 377.8, ALogP 3.85, HBA 4, HBD 3, PSA 91.32, QED 0.69
Compound (SMILES): COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1
InChIKey: WUADCCWRTIWANL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 284.27, ALogP 2.88, HBA 5, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): CC(N)Cc1c[nH]c2ccc3c(c12)CCCO3
InChIKey: VVHJUSGIUWQPIT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Inhibitory constant against 5-hydroxytryptamine 4 receptor using [3H]GR-113808 radioligand
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 230.31, ALogP 2.38, HBA 2, HBD 2, PSA 51.04, QED 0.83
Compound (SMILES): C[C@H](N)Cc1c[nH]c2ccc3c(c12)CCCO3
InChIKey: VVHJUSGIUWQPIT-VIFPVBQESA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Inhibitory constant against human 5-hydroxytryptamine 1D receptor using [3H]5-CT radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 230.31, ALogP 2.38, HBA 2, HBD 2, PSA 51.04, QED 0.83
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O
InChIKey: IJHCWGDIGBABKC-GDHOWUIUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor assessed as inhibition of electrically stimulated ICR mouse vas deferens contraction
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 1075.19
Compound (SMILES): CC(C(=O)O)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1
InChIKey: MITFXPHMIHQXPI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 301.73, ALogP 4.34, HBA 3, HBD 1, PSA 63.33, QED 0.78
Compound (SMILES): CNC[C@H](O)c1cccc(O)c1
InChIKey: SONNWYBIRXJNDC-VIFPVBQESA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonist activity at alpha-1B adrenergic receptor (unknown origin) after 5 hrs by CCF4-AM staining-based cellular assay
Measurement: EC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 167.21, ALogP 0.65, HBA 3, HBD 3, PSA 52.49, QED 0.62
Compound (SMILES): NCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XZUQLQNOMFGRFJ-FLNNQWSLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at rat brain Adenosine A1 receptor
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 323.31, ALogP -2.9, HBA 10, HBD 5, PSA 174.43, QED 0.4
Compound (SMILES): O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ncccc2N1
InChIKey: NTSBZVCEIVPKBJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MET
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 328.17, ALogP 3.49, HBA 2, HBD 2, PSA 57.78, QED 0.66
Compound (SMILES): C[N+]1(C)CCN(c2ccccc2)CC1
InChIKey: MKGIQRNAGSSHRV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 191.3, ALogP 1.58, HBA 1, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1
InChIKey: WUADCCWRTIWANL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 284.27, ALogP 2.88, HBA 5, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): CC(N)Cc1c[nH]c2ccc3c(c12)CCCO3
InChIKey: VVHJUSGIUWQPIT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Inhibitory constant against human 5-hydroxytryptamine 1B receptor using [3H]5-CT radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 230.31, ALogP 2.38, HBA 2, HBD 2, PSA 51.04, QED 0.83
Compound (SMILES): C[C@H](N)Cc1c[nH]c2ccc3c(c12)CCCO3
InChIKey: VVHJUSGIUWQPIT-VIFPVBQESA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibitory constant against human 5-hydroxytryptamine 6 receptor using [3H]LSD radioligand
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 230.31, ALogP 2.38, HBA 2, HBD 2, PSA 51.04, QED 0.83
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O
InChIKey: IJHCWGDIGBABKC-GDHOWUIUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor assessed as inhibition of electrically stimulated Hartley guinea pig ileum contraction
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 1075.19
Compound (SMILES): CC(C(=O)O)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1
InChIKey: MITFXPHMIHQXPI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 301.73, ALogP 4.34, HBA 3, HBD 1, PSA 63.33, QED 0.78
Compound (SMILES): CNC[C@H](O)c1cccc(O)c1
InChIKey: SONNWYBIRXJNDC-VIFPVBQESA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human recombinant alpha-2A receptor expressed in PC12 cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation measured after 10 mins by cAMP enzyme immunoassay
Measurement: EC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 167.21, ALogP 0.65, HBA 3, HBD 3, PSA 52.49, QED 0.62
Compound (SMILES): NCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XZUQLQNOMFGRFJ-FLNNQWSLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity at rat brain Adenosine A2A receptor in CHO cells
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 323.31, ALogP -2.9, HBA 10, HBD 5, PSA 174.43, QED 0.4
Compound (SMILES): O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ncccc2N1
InChIKey: NTSBZVCEIVPKBJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 328.17, ALogP 3.49, HBA 2, HBD 2, PSA 57.78, QED 0.66
Compound (SMILES): C[N+]1(C)CCN(c2ccccc2)CC1
InChIKey: MKGIQRNAGSSHRV-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha 5 subunit (SINGLE PROTEIN), Musca domestica
UniProt: A9XFY4
Assay: Displacement of [3H]alpha-bungarotoxin from nAChR in Musca domestica (house fly) head membrane after 60 min by scintillation counting
Measurement: Ki = 86300 nM (pChEMBL 4.059999942779541)
Descriptors: MW 191.3, ALogP 1.58, HBA 1, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1
InChIKey: WUADCCWRTIWANL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 284.27, ALogP 2.88, HBA 5, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): CC(N)Cc1c[nH]c2ccc3c(c12)CCCO3
InChIKey: VVHJUSGIUWQPIT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibitory constant against human 5-hydroxytryptamine 6 receptor using [3H]LSD radioligand
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 230.31, ALogP 2.38, HBA 2, HBD 2, PSA 51.04, QED 0.83
Compound (SMILES): C[C@H](N)Cc1c[nH]c2ccc3c(c12)CCCO3
InChIKey: VVHJUSGIUWQPIT-VIFPVBQESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Inhibitory constant against alpha-1A receptor using [3H]-7-MeO prazosin radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 230.31, ALogP 2.38, HBA 2, HBD 2, PSA 51.04, QED 0.83
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O
InChIKey: IJHCWGDIGBABKC-GDHOWUIUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8(SO3) from human CCK1 receptor expressed in HEK293 cells
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 1075.19
Compound (SMILES): CC(C(=O)O)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1
InChIKey: MITFXPHMIHQXPI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 301.73, ALogP 4.34, HBA 3, HBD 1, PSA 63.33, QED 0.78
Compound (SMILES): CNC[C@H](O)c1cccc(O)c1
InChIKey: SONNWYBIRXJNDC-VIFPVBQESA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at human recombinant alpha-2C receptor expressed in PC12 cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation measured after 10 mins by cAMP enzyme immunoassay
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 167.21, ALogP 0.65, HBA 3, HBD 3, PSA 52.49, QED 0.62
Compound (SMILES): NCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XZUQLQNOMFGRFJ-FLNNQWSLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from wild type adenosine A3 receptor expressed in COS7 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 323.31, ALogP -2.9, HBA 10, HBD 5, PSA 174.43, QED 0.4
Compound (SMILES): O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ncccc2N1
InChIKey: NTSBZVCEIVPKBJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC42BPA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 328.17, ALogP 3.49, HBA 2, HBD 2, PSA 57.78, QED 0.66
Compound (SMILES): C[N+]1(C)CCN(c2ccccc2)CC1
InChIKey: MKGIQRNAGSSHRV-UHFFFAOYSA-N
Target: Acetylcholine receptor subunit alpha (SINGLE PROTEIN), Torpedo californica
UniProt: P02710
Assay: Displacement of [3H]alpha-BGT from nAChR in Torpedo nobiliana electric organs membranes by scintillation counting method
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 191.3, ALogP 1.58, HBA 1, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1
InChIKey: WUADCCWRTIWANL-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 284.27, ALogP 2.88, HBA 5, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): CC(N)Cc1c[nH]c2ccc3c(c12)CCCO3
InChIKey: VVHJUSGIUWQPIT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibitory constant against human 5-hydroxytryptamine 7 receptor using [3H]LSD radioligand
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 230.31, ALogP 2.38, HBA 2, HBD 2, PSA 51.04, QED 0.83
Compound (SMILES): C[C@H](N)Cc1c[nH]c2ccc3c(c12)CCCO3
InChIKey: VVHJUSGIUWQPIT-VIFPVBQESA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Inhibitory constant against Alpha-1B adrenergic radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 230.31, ALogP 2.38, HBA 2, HBD 2, PSA 51.04, QED 0.83
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O
InChIKey: IJHCWGDIGBABKC-GDHOWUIUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8(SO3) from human CCK1 receptor expressed in HEK293 cells
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 1075.19