lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccc(OS(N)(=O)=O)cc1
InChIKey: KYMGZNSEGRJUFE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory concentration against catalytic domain of human cloned carbonic anhydrase IX.
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 198.2, ALogP 0.14, HBA 4, HBD 1, PSA 93.18, QED 0.73
Compound (SMILES): NS(=O)(=O)Oc1ccc(I)cc1
InChIKey: OBIWZXNLWSUNOP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory concentration against catalytic domain of human cloned carbonic anhydrase IX.
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 299.09, ALogP 0.87, HBA 3, HBD 1, PSA 69.39, QED 0.82
Compound (SMILES): Cc1c(-c2ccccc2)cnn1C1CCN(Cc2ccccc2)CC1
InChIKey: IBMJCDACSWDYQN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human Dopamine receptor D4 expressed in HEK293 cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 331.46, ALogP 4.7, HBA 3, HBD 0, PSA 21.06, QED 0.69
Compound (SMILES): Cc1nnn(C2CCN(Cc3ccccc3)CC2)c1-c1ccccc1
InChIKey: XWXQDIUFNJEKBY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human Dopamine receptor D4 expressed in HEK293 cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 332.45, ALogP 4.09, HBA 4, HBD 0, PSA 33.95, QED 0.72
Compound (SMILES): c1ccc(CN2CCC(n3nccc3-c3ccccc3)CC2)cc1
InChIKey: PRJNFNOLHGROQO-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human Dopamine receptor D4 expressed in HEK293 cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 317.44, ALogP 4.39, HBA 3, HBD 0, PSA 21.06, QED 0.71
Compound (SMILES): Cc1nn(C2CCN(Cc3ccccc3)CC2)cc1-c1ccccc1
InChIKey: RFIMVYUKZRXUJB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human Dopamine receptor D4 expressed in HEK293 cells
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 331.46, ALogP 4.7, HBA 3, HBD 0, PSA 21.06, QED 0.69
Compound (SMILES): c1ccc(CN2CCC(n3nnc(-c4ccccc4)n3)CC2)cc1
InChIKey: DWESQFNWEXIRSK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human Dopamine receptor D4 expressed in HEK293 cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 319.41, ALogP 3.18, HBA 5, HBD 0, PSA 46.84, QED 0.74
Compound (SMILES): Nc1ccncc1
InChIKey: NUKYPUAOHBNCPY-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 94.12, ALogP 0.66, HBA 2, HBD 1, PSA 38.91, QED 0.51
Compound (SMILES): CNC(=O)[C@@H]1CCCCN(S(=O)(=O)c2ccc(N)cc2)CCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: OQHRPJHBPQDYML-HBMCJLEFSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (matrix metalloprotease-9, gelatinase B)
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 525.67, ALogP 1.24, HBA 7, HBD 5, PSA 170.93, QED 0.21
Compound (SMILES): Cc1nn(C2CCN(Cc3cccc(Cl)c3)CC2)cc1-c1ccccc1
InChIKey: UGAZJRFHXXPSOK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human Dopamine receptor D4 expressed in HEK293 cells
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 365.91, ALogP 5.35, HBA 3, HBD 0, PSA 21.06, QED 0.62
Compound (SMILES): Cc1nn(C2CCN(Cc3cccc(C#N)c3)CC2)cc1-c1ccccc1
InChIKey: RXSODUHUZZRAAV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human Dopamine receptor D4 expressed in HEK293 cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 356.47, ALogP 4.57, HBA 4, HBD 0, PSA 44.85, QED 0.69
Compound (SMILES): Cc1c(-c2ccccc2)cnn1C1CCN(Cc2cccc(Cl)c2)CC1
InChIKey: VIGLYHYRWJDUPG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human Dopamine receptor D4 expressed in HEK293 cells
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 365.91, ALogP 5.35, HBA 3, HBD 0, PSA 21.06, QED 0.62
Compound (SMILES): Cc1c(-c2ccccc2)cnn1C1CCN(Cc2cccc(C#N)c2)CC1
InChIKey: FBJIUWHTOIOHGN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human Dopamine receptor D4 expressed in HEK293 cells
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 356.47, ALogP 4.57, HBA 4, HBD 0, PSA 44.85, QED 0.69
Compound (SMILES): Cc1cc(-c2ccccc2)n(C2CCN(Cc3ccccc3)CC2)n1
InChIKey: AHVVCJSEQJZGNV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human Dopamine receptor D4 expressed in HEK293 cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 331.46, ALogP 4.7, HBA 3, HBD 0, PSA 21.06, QED 0.69
Compound (SMILES): COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
InChIKey: VFLDPWHFBUODDF-FCXRPNKRSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-primed human PMA-differentiated THP-1 cells assessed as reduction in nigericin-induced IL-1beta level preincubated for 30 mins followed by nigericin addition and measured after 1 hrs by Western blot analysis
Measurement: IC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 368.39, ALogP 3.37, HBA 6, HBD 2, PSA 93.06, QED 0.55
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)N(Cc1cccc(C(F)(F)F)c1)C(=O)c1ccc(Cl)cc1Cl
InChIKey: LAJJKGIZTCCOHY-NRFANRHFSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory constant against hepatitis C virus NS3 protease
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 496.31, ALogP 6.35, HBA 2, HBD 1, PSA 57.61, QED 0.41
Compound (SMILES): c1ccc(CN2CCC(n3nnnc3-c3ccccc3)CC2)cc1
InChIKey: WRQPPYQGOCMHJN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human Dopamine receptor D4 expressed in HEK293 cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 319.41, ALogP 3.18, HBA 5, HBD 0, PSA 46.84, QED 0.74
Compound (SMILES): Cc1c(-c2ccccc2)nnn1C1CCN(Cc2ccccc2)CC1
InChIKey: VUXXDICFUUFOIZ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human Dopamine receptor D4 expressed in HEK293 cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 332.45, ALogP 4.09, HBA 4, HBD 0, PSA 33.95, QED 0.72
Compound (SMILES): Cc1c(C2CCN(Cc3ccccc3)CC2)n[nH]c1-c1ccccc1
InChIKey: PJMOAMQVWVRXEQ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human Dopamine receptor D4 expressed in HEK293 cells
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 331.46, ALogP 4.76, HBA 2, HBD 1, PSA 31.92, QED 0.75
Compound (SMILES): c1ccc(CN2CCC(n3cc(-c4ccccc4)nn3)CC2)cc1
InChIKey: BVDQINYYEZPHTR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human Dopamine receptor D4 expressed in HEK293 cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 318.42, ALogP 3.78, HBA 4, HBD 0, PSA 33.95, QED 0.73
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(Nc2cc(N)cc(Cl)c2)c2ncn(C(C)C)c2n1
InChIKey: RAMROQQYRRQPDL-HNNXBMFYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Inhibition of human CK1alpha incubated for 30 mins in presence of ATP by ADP-GLO reagent based multimode microplate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 403.92, ALogP 3.82, HBA 8, HBD 4, PSA 113.91, QED 0.44
Compound (SMILES): COC(=O)c1ccc2oc(C(=O)C(Cc3ccccc3)NC(=O)Cn3c(-c4ccc(F)cc4)ncc(N)c3=O)nc2c1
InChIKey: YGRSMPVCBHOYMS-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against canine skin chymase
Measurement: Ki = 3.68 nM (pChEMBL 8.430000305175781)
Descriptors: MW 569.55, ALogP 3.17, HBA 10, HBD 2, PSA 159.41, QED 0.2
Compound (SMILES): OCC(O)CO
InChIKey: PEDCQBHIVMGVHV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 92.09, ALogP -1.67, HBA 3, HBD 3, PSA 60.69, QED 0.38
Compound (SMILES): NC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)c1ccccc1
InChIKey: KHJNUJLYIHQWQI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV NL43 recombinant reverse transcriptase Y181C mutant by scintillation proximity assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 334.78, ALogP 2.75, HBA 3, HBD 2, PSA 93.02, QED 0.77
Compound (SMILES): COc1cccc(-c2cc(C#N)ccc2C#CC(O)(c2ccc(C#N)cc2)c2cncn2C)c1
InChIKey: XWDXWBALIUAPLO-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of [3H]GGPP incorporation into C-terminus of K-Ras by human Geranylgeranyl transferase type I
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 444.49, ALogP 4.13, HBA 6, HBD 1, PSA 94.86, QED 0.48
Compound (SMILES): [O-][S+](Cc1[nH]c2ccccc2c1Sc1ccccc1)c1ccccc1
InChIKey: WEJMICDBYIOXOH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition single mutant of HIV-1 RT (Y181C)
Measurement: IC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 363.51, ALogP 5.63, HBA 2, HBD 1, PSA 38.85, QED 0.47
Compound (SMILES): CCCCC/C=C/C(=O)CCc1ccc(O)c(OC)c1
InChIKey: OQWKEEOHDMUXEO-BQYQJAHWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 ion channel expressed in HEK293 cells assessed as calcium influx by fluo-4-Am-based fluorimetry
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 276.38, ALogP 4.04, HBA 3, HBD 1, PSA 46.53, QED 0.55
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].[Na+]
InChIKey: VDUVBBMAXXHEQP-SLINCCQESA-M
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 401.44, ALogP 1.9, HBA 6, HBD 2, PSA 112.74, QED 0.75
Compound (SMILES): Cn1sc(=O)n(Cc2ccccc2)c1=O
InChIKey: JDSJDASOXWCHPN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of Glycogen synthase kinase-3 beta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 222.27, ALogP 0.66, HBA 5, HBD 0, PSA 44, QED 0.75
Compound (SMILES): CNC(=O)[C@@H]1CCCCN(S(=O)(=O)c2cn(C)cn2)CCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: JHUFDQZOUBDJHZ-KSZLIROESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (matrix metalloprotease-9, gelatinase B)
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 514.65, ALogP 0.39, HBA 8, HBD 4, PSA 162.73, QED 0.32
Compound (SMILES): O=C(NCCc1ccccc1)P(=O)(O)O
InChIKey: GHFCXEYUGIXTHN-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-3 was determined
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 229.17, ALogP 1.12, HBA 2, HBD 3, PSA 86.63, QED 0.67
Compound (SMILES): CC(C)(C)NCC(O)CON=C(C1CC1)C1CC1
InChIKey: FLNWZZIIHDRLFB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Beta-2 adrenergic receptor blocking activity in trachea of guinea pig.
Measurement: Kd = 2.138 nM (pChEMBL 8.670000076293945)
Descriptors: MW 254.37, ALogP 1.93, HBA 4, HBD 2, PSA 53.85, QED 0.54
Compound (SMILES): O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1
InChIKey: XZKIHKMTEMTJQX-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D6N1
Assay: Inhibition of esterase activity of mouse carbonic anhydrase 13 by CO2 hydration method
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 219.09, ALogP 1.07, HBA 4, HBD 2, PSA 109.9, QED 0.45
Compound (SMILES): COc1cc2c(cc1O)CCC1C2CCC2(C)C(O)CCC12
InChIKey: CQOQDQWUFQDJMK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 302.41, ALogP 3.62, HBA 3, HBD 2, PSA 49.69, QED 0.83
Compound (SMILES): CCOc1cccc(-c2cc(C#N)ccc2C#CC(O)(c2ccc(C#N)cc2)c2cncn2C)c1
InChIKey: QYLBZDCYGRTUQE-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Reduced farnesylation in H-Ras NIH3T3 cells
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 458.52, ALogP 4.52, HBA 6, HBD 1, PSA 94.86, QED 0.44
Compound (SMILES): O=C(O)c1ccccc1OP(=O)(O)O
InChIKey: FFKUDWZICMJVPA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 218.1, ALogP 0.86, HBA 3, HBD 3, PSA 104.06, QED 0.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CC(O)C(CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1)C(=O)NC(=O)[C@@H](N)Cc1ccccc1
InChIKey: JMGIIRMWNYKAGT-LAISRXKHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory potency on plasma renin obtained from hypertensive humans
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1050.28
Compound (SMILES): CC1=C(/C=C/C(C)=C\c2ccc(C(=O)O)cc2)C(C)(C)CCC1
InChIKey: NNTWECUMTLRLCK-RQHVUCQOSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Effective concentration against RAR-gamma receptor
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 310.44, ALogP 5.87, HBA 1, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): CC1=C(/C=C/C(C)=C/c2ccc(C(=O)O)cc2)C(C)(C)CCC1
InChIKey: NNTWECUMTLRLCK-SEGNDCOSSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Effective concentration against RAR-gamma receptor
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 310.44, ALogP 5.87, HBA 1, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: NGBKFLTYGSREKK-PMACEKPBSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of intracellular Calpain-I receptor using intact cell assay system
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 382.46, ALogP 2.86, HBA 4, HBD 2, PSA 84.5, QED 0.65
Compound (SMILES): CN(C)CCCCOC(=O)C(C)(c1ccccc1)C1CCCCC1
InChIKey: WQILUXNQRKEYJI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antimuscarinic potency and subset specificity was characterised by its inhibition of the [3H]NMS Binding to Muscarinic acetylcholine receptor M2 subtype
Measurement: Ki = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 331.5, ALogP 4.41, HBA 3, HBD 0, PSA 29.54, QED 0.52
Compound (SMILES): CCN(CC)CCCOC(=O)C(C)(c1ccccc1)C1CCCCC1
InChIKey: HLBJQGCUNYZLFQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antimuscarinic potency and subset specificity was characterised by its inhibition of the [3H]NMS Binding to Muscarinic acetylcholine receptor M2 subtype
Measurement: Ki = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 345.53, ALogP 4.8, HBA 3, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): CN1C(=O)OC(C)(C)C1=O
InChIKey: IRYJRGCIQBGHIV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 143.14, ALogP 0.37, HBA 3, HBD 0, PSA 46.61, QED 0.49
Compound (SMILES): CCC1(C)CC(=O)NC1=O
InChIKey: HAPOVYFOVVWLRS-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 141.17, ALogP 0.45, HBA 2, HBD 1, PSA 46.17, QED 0.54
Compound (SMILES): O=c1sn(Cc2ccccc2)c(=O)n1Cc1ccccc1
InChIKey: SGSVNPJHIDULGL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against recombinant rabbit Glycogen synthase kinase-3 beta
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 298.37, ALogP 2.17, HBA 5, HBD 0, PSA 44, QED 0.74
Compound (SMILES): COC(=O)c1ccc2oc(C(=O)C(Cc3ccccc3)NC(=O)Cn3c(-c4cccc(OC)c4)ncc(N)c3=O)nc2c1
InChIKey: JBVRJKUPBUZDDJ-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against canine skin chymase
Measurement: Ki = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 581.59, ALogP 3.04, HBA 11, HBD 2, PSA 168.64, QED 0.18
Compound (SMILES): CN1C(=O)CC(C)(c2ccccc2)C1=O
InChIKey: AJXPJJZHWIXJCJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 203.24, ALogP 1.33, HBA 2, HBD 0, PSA 37.38, QED 0.65
Compound (SMILES): NCCc1c[nH]c(-c2cccc(Br)c2)n1
InChIKey: VSKJPAMQPJDPLL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Compound was tested for the agonist activity against histamine H3 receptor of guinea pig ileum
Measurement: Kd = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 266.14, ALogP 2.34, HBA 2, HBD 2, PSA 54.7, QED 0.9
Compound (SMILES): O=P(O)(O)C(O)c1ccc2ccccc2c1
InChIKey: AMJJLDJPDLKNJA-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human placental insulin receptor expressed in CHO cells assessed as decrease in insulin-stimulated [3H]-2-deoxyglucose uptake preincubated for 1 hr
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 238.18, ALogP 2.01, HBA 2, HBD 3, PSA 77.76, QED 0.7
Compound (SMILES): O=C(O)c1cccnc1C(=O)O
InChIKey: GJAWHXHKYYXBSV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 167.12, ALogP 0.48, HBA 3, HBD 2, PSA 87.49, QED 0.67
Compound (SMILES): COc1ccc(-c2nc3cc(C4=NNC(=O)CC4C)ccc3[nH]2)cc1
InChIKey: GLBJJMFZWDBELO-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 334.38, ALogP 3.1, HBA 4, HBD 2, PSA 79.37, QED 0.77
Compound (SMILES): COC(=O)c1[nH]c2ccccc2c1Sc1ccccc1
InChIKey: ZFFZRQNMJVPVBG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 RT using rC-dG as template
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 283.35, ALogP 4.11, HBA 3, HBD 1, PSA 42.09, QED 0.74
Compound (SMILES): O=P(O)(O)Oc1ccccc1
InChIKey: CMPQUABWPXYYSH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity for Src protein tyrosine kinase SH2 domain using scintillation proximity binding assay (SPA)
Measurement: IC50 = 300000 nM (pChEMBL 3.5199999809265137)
Descriptors: MW 174.09, ALogP 1.16, HBA 2, HBD 2, PSA 66.76, QED 0.66
Compound (SMILES): CCN(CC)CCOC(=O)C(C)(c1ccccc1)c1ccccc1
InChIKey: DIDYGLSKVUKRRP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antimuscarinic potency and subset specificity was characterised by inhibition of the [3H]NMS Binding to Muscarinic acetylcholine receptor M2 subtype
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 325.45, ALogP 3.88, HBA 3, HBD 0, PSA 29.54, QED 0.69
Compound (SMILES): CCN(CC)CCOC(=O)C(C)(c1ccccc1)C1CCCCC1
InChIKey: KFFUMWAFMBSHHP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antimuscarinic potency and subset specificity was characterised by its inhibition of the [3H]NMS Binding to Muscarinic acetylcholine receptor M2 subtype
Measurement: Ki = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 331.5, ALogP 4.41, HBA 3, HBD 0, PSA 29.54, QED 0.66
Compound (SMILES): NC(=O)c1[nH]c2ccc(Cl)cc2c1Sc1ccccc1
InChIKey: SEAXPFZOFZLHLQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound is evaluated in vitro for the inhibition single mutant of HIV-1 RT (Y181C)
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 302.79, ALogP 4.07, HBA 2, HBD 2, PSA 58.88, QED 0.77
Compound (SMILES): CN(C)CCCOC(=O)C(C)(c1ccccc1)C1CCCCC1
InChIKey: HPHMHCRNJVKYKE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antimuscarinic potency and subset specificity was characterised by its inhibition of the [3H]NMS Binding to Muscarinic acetylcholine receptor M2 subtype
Measurement: Ki = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 317.47, ALogP 4.02, HBA 3, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): CCCCNc1ccc(C(=O)OCCN(C)C)cc1
InChIKey: GKCBAIGFKIBETG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 264.37, ALogP 2.62, HBA 4, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)P(=O)(O)O
InChIKey: SPVTYABZHGVPOA-TYDKRXPQSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of farnesylation of H-Ras in DLD-1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.57, ALogP 5.15, HBA 3, HBD 4, PSA 123.93, QED 0.21
Compound (SMILES): CCN(CC)CCCCOC(=O)C(C)(c1ccccc1)C1CCCCC1
InChIKey: HXBKNTPSKWVIGR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antimuscarinic potency and subset specificity was characterised by its inhibition of the [3H]NMS Binding to Muscarinic acetylcholine receptor M2 subtype
Measurement: Ki = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 359.55, ALogP 5.19, HBA 3, HBD 0, PSA 29.54, QED 0.43
Compound (SMILES): CCN(CC)CCCCCOC(=O)C(C)(c1ccccc1)C1CCCCC1
InChIKey: SHORJVPMMAZEFL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antimuscarinic potency and subset specificity was characterised by its inhibition of the [3H]NMS Binding to Muscarinic acetylcholine receptor M2 subtype
Measurement: Ki = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 373.58, ALogP 5.58, HBA 3, HBD 0, PSA 29.54, QED 0.37
Compound (SMILES): CCNc1cccnc1N1CCN(C(=O)c2cc3cc(OC)ccc3[nH]2)CC1
InChIKey: UCPOMLWZWRTIAA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition single mutant of HIV-1 RT (K103 N)
Measurement: IC50 = 33400 nM (pChEMBL 4.480000019073486)
Descriptors: MW 379.46, ALogP 2.97, HBA 5, HBD 2, PSA 73.49, QED 0.71
Compound (SMILES): O=c1oc(-c2ccccc2)nc2ccccc12
InChIKey: HTTLBYITFHMYFK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]NECA from Sprague-Dawley rat striatal membrane A2A adenosine receptor by scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 223.23, ALogP 2.86, HBA 3, HBD 0, PSA 43.1, QED 0.64
Compound (SMILES): O=c1oc(-c2ccco2)nc2ccccc12
InChIKey: UUKJKGJWLSRNNK-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 213.19, ALogP 2.45, HBA 4, HBD 0, PSA 56.24, QED 0.62
Compound (SMILES): CCCCn1c(=O)sn(CC)c1=O
InChIKey: WTFFYZGCISALRI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against recombinant rabbit Glycogen synthase kinase-3 beta
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 202.28, ALogP 0.89, HBA 5, HBD 0, PSA 44, QED 0.73
Compound (SMILES): CC(C)=CCC/C(C)=C/CCCC(P(=O)(O)O)P(=O)(O)O
InChIKey: ISMDHWZGHKZNRH-XYOKQWHBSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase from rat liver microsomes
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 340.29, ALogP 3.53, HBA 2, HBD 4, PSA 115.06, QED 0.29
Compound (SMILES): O=C(NO)[C@@H](NCC1CC1)[C@@H](Cc1cccc(O)c1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: UACUZULRKJKTHE-CZYKHXBRSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 439.51, ALogP 1.2, HBA 6, HBD 6, PSA 130.92, QED 0.26
Compound (SMILES): COc1cccc2c(C[C@@H](C)NC[C@H](O)c3cccc(Cl)c3)c[nH]c12
InChIKey: YJSBONOKYYPFLW-ACJLOTCBSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonistic activity against human Beta-1 adrenergic receptor by measuring cAMP accumulation in CHO cells expressing beta3-AR
Measurement: EC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 358.87, ALogP 4.08, HBA 3, HBD 3, PSA 57.28, QED 0.6
Compound (SMILES): CC(Cc1c[nH]c2c(OCC(=O)O)cccc12)NC[C@H](O)c1cccc(Cl)c1
InChIKey: FHEYFIGWYQJVDR-UWBLVGDVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at Homo sapiens (human) beta2 adrenoreceptor
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 402.88, ALogP 3.54, HBA 4, HBD 4, PSA 94.58, QED 0.44
Compound (SMILES): C=CCn1c(=O)c2c(ncn2C)n(CC=C)c1=O
InChIKey: YAUBCZNTZIWFJS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, using [125I]ABOPX as radioligand
Measurement: Ki = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 246.27, ALogP 0.27, HBA 6, HBD 0, PSA 61.82, QED 0.73
Compound (SMILES): CCCN1CC[C@@H]2c3cccc(O)c3CC[C@H]21
InChIKey: SHOJVFLWKSRVPH-TZMCWYRMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against [3H]U-86,170-labeled dopamine receptor D2 in cloned CHO cells
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 231.34, ALogP 2.91, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): CC(=O)OCCn1cnc2c1c(=O)n(C)c(=O)n2C
InChIKey: CQKZJBMFMGGBHJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Cavia porcellus
UniProt: P46616
Assay: Compound was evaluated for its ability to antagonise cyclic [3H]AMP accumulation in [3H]adenine-labeled guinea pig cerebral cortical slices.
Measurement: Ki = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 266.26, ALogP -1, HBA 8, HBD 0, PSA 88.12, QED 0.66
Compound (SMILES): CNC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC(C)(C)N
InChIKey: WURGZWOTGMLDJP-ZCYANPAGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at human GHS-R1a receptor in rat pituitary cells assessed as GH release
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 528.7, ALogP 3.71, HBA 4, HBD 2, PSA 95.74, QED 0.37
Compound (SMILES): C=CCN1CC[C@@H]2c3c(cccc3OC)CC[C@H]21
InChIKey: VRRJFCMGNMFNOE-UONOGXRCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against [3H]U-86,170-labeled dopamine receptor D2 in cloned CHO cells
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 243.35, ALogP 2.99, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): C=CCN1CC[C@@H]2c3cccc(OC)c3CC[C@H]21
InChIKey: ZRAGXRIXRXDXCR-UKRRQHHQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against [3H]raclopride-labeled dopamine receptor D2 in rat striatum.
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 243.35, ALogP 2.99, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): Cn1c(=O)c2c(ncn2Cc2ccccc2)n(C)c1=O
InChIKey: WXWQVDBZDNPNLZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from adenosine A2a receptors of rat striatal membrane
Measurement: Ki = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 270.29, ALogP 0.48, HBA 6, HBD 0, PSA 61.82, QED 0.68
Compound (SMILES): O=C([O-])C1CCN(c2nc(NCc3ccc4c(c3)OCO4)c3cc(Cl)ccc3n2)CC1.[Na+]
InChIKey: LDYABEHPDDRNAF-UHFFFAOYSA-M
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against phosphodiesterase 5 (PDE V), isolated from cardiac ventricle
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 440.89, ALogP 3.93, HBA 7, HBD 2, PSA 96.81, QED 0.62
Compound (SMILES): O=c1c2[nH]cnc2n(Cc2ccccc2)c(=O)n1Cc1ccccc1
InChIKey: NHCLZKKZQJJXER-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Antagonism of adenosine A1 receptor assessed from the ability to inhibit binding of [3H]cyclohexyladenosine to rat cerebral cortical membranes
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 332.36, ALogP 1.98, HBA 5, HBD 1, PSA 72.68, QED 0.62
Compound (SMILES): CC(C)Cn1c(=O)c2nc[nH]c2n(CC(C)C)c1=O
InChIKey: IPUAJXHKDUKOCH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Cavia porcellus
UniProt: P46616
Assay: Compound was evaluated for its ability to antagonise cyclic [3H]AMP accumulation in [3H]adenine-labeled guinea pig cerebral cortical slices.
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 264.33, ALogP 1.2, HBA 5, HBD 1, PSA 72.68, QED 0.9
Compound (SMILES): C[C@H](Cc1c[nH]c2ccccc12)NC[C@H](O)c1cccc(Cl)c1
InChIKey: AGWBMRMDTWHPJM-YJYMSZOUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonistic activity against human Beta-1 adrenergic receptor by measuring cAMP accumulation in CHO cells expressing beta3-AR
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 328.84, ALogP 4.08, HBA 2, HBD 3, PSA 48.05, QED 0.64
Compound (SMILES): C[C@@H](Cc1c[nH]c2ccccc12)NC[C@@H](O)c1cccc(Cl)c1
InChIKey: AGWBMRMDTWHPJM-ORAYPTAESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity against human Beta-3 adrenergic receptor as cAMP accumulation in CHO cells expressing beta3-AR
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 328.84, ALogP 4.08, HBA 2, HBD 3, PSA 48.05, QED 0.64
Compound (SMILES): O=c1oc(Cl)c(Cl)c2ccccc12
InChIKey: SUGXUUGGLDCZKB-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: The compound was evaluated in vitro for the inhibition of human leukocyte elastase(HLE)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 215.03, ALogP 3.1, HBA 2, HBD 0, PSA 30.21, QED 0.68
Compound (SMILES): CCCN(CCC)[C@@H]1Cc2cccc3nc(O)n(c23)C1
InChIKey: UCZYAFAFGFTZEW-CYBMUJFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Compound was tested for agonistic activity against D2 receptor from cloned CHO cells, used [3H]U-86170 as radioligand
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 273.38, ALogP 2.79, HBA 4, HBD 1, PSA 41.29, QED 0.91
Compound (SMILES): CCCN(CCC)[C@@H]1Cc2cccc3c2N(C1)C(=O)NC3
InChIKey: GZQMSNKBMQEZJK-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Compound was tested for agonistic activity against D2 receptor from cloned CHO cells, used [3H]U-86170 as radioligand
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 287.41, ALogP 2.76, HBA 2, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): C[C@]12N[C@H](Cc3ccccc31)c1ccccc12
InChIKey: LBOJYSIDWZQNJS-CVEARBPZSA-N
Target: Ionotropic glutamate receptor NMDA 1/2C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14957
Assay: Antagonist activity at GluN1/GluN2C receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 221.3, ALogP 3.15, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)NCC(O)c1cccc(Cl)c1
InChIKey: AGWBMRMDTWHPJM-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonistic activity against human Beta-2 adrenergic receptor by measuring cAMP accumulation in CHO cells expressing beta3-AR
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 328.84, ALogP 4.08, HBA 2, HBD 3, PSA 48.05, QED 0.64
Compound (SMILES): CCn1c(=O)c2nc[nH]c2n(CC)c1=O
InChIKey: GIMNFISWKTZFKJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at Adenosine A1 receptor in rat brain cortical membrane using [3H]N6-R-phenylisopropyladenosine (R-PIA) as radioligand
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 208.22, ALogP -0.07, HBA 5, HBD 1, PSA 72.68, QED 0.75
Compound (SMILES): C[C@@H](Cc1c[nH]c2ccccc12)NC[C@H](O)c1cccc(Cl)c1
InChIKey: AGWBMRMDTWHPJM-DJJJIMSYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity against human Beta-3 adrenergic receptor as cAMP accumulation in CHO cells expressing beta3-AR
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 328.84, ALogP 4.08, HBA 2, HBD 3, PSA 48.05, QED 0.64
Compound (SMILES): C=CCn1c(=O)c2nc[nH]c2n(CC=C)c1=O
InChIKey: NUZFZZOVBJUJQN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, using [125I]ABOPX as radioligand
Measurement: Ki = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 232.24, ALogP 0.26, HBA 5, HBD 1, PSA 72.68, QED 0.77
Compound (SMILES): CNCCc1ccccn1
InChIKey: UUQMNUMQCIQDMZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 136.2, ALogP 0.84, HBA 2, HBD 1, PSA 24.92, QED 0.67
Compound (SMILES): CCCN1CC[C@H]2c3c(cccc3OC)CC[C@H]21
InChIKey: HPUKPOAWHHZLIX-ZIAGYGMSSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from bovine hippocampus, used [3H]8-OH-DPAT as radioligand
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 245.37, ALogP 3.21, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CCn1c(=O)c2nc[nH]c2n(C)c1=O
InChIKey: KVSRUALMCYFLEP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to inhibit binding of 1 nM [3H]cyclohexyladenosine to adenosine A1 receptor in rat cerebral cortical membranes
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 194.19, ALogP -0.56, HBA 5, HBD 1, PSA 72.68, QED 0.66
Compound (SMILES): C=CCN1CC[C@H]2c3c(cccc3OC)CC[C@H]21
InChIKey: VRRJFCMGNMFNOE-ZIAGYGMSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against [3H]raclopride-labeled dopamine receptor D2 in rat striatum
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 243.35, ALogP 2.99, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CC(C)n1c(=O)n(C)c(=O)c2[nH]cnc21
InChIKey: ZBQTVZYXBOKEMJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, using [125I]ABOPX as radioligand
Measurement: Ki = 4890 nM (pChEMBL 5.309999942779541)
Descriptors: MW 208.22, ALogP 0, HBA 5, HBD 1, PSA 72.68, QED 0.72
Compound (SMILES): C#CCn1cnc2c1c(=O)n(C)c(=O)n2C
InChIKey: DKHAOCKWCMAXNV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, using [125I]ABOPX as radioligand
Measurement: Ki = 9460 nM (pChEMBL 5.019999980926514)
Descriptors: MW 218.22, ALogP -0.93, HBA 6, HBD 0, PSA 61.82, QED 0.58
Compound (SMILES): C=CCN1CC[C@H]2Cc3c(O)cccc3C[C@H]21
InChIKey: GNOHLPXINNYCLR-GXTWGEPZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Compound was tested for agonistic activity against D2 receptor from cloned CHO cells, used [3H]U-86170 as radioligand
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 229.32, ALogP 2.37, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c1ncn2Cc1ccccc1
InChIKey: GNMXTSLAYORZNW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for Adenosine A1 receptor from rat brain using [3H]-PIA as radioligand
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 312.37, ALogP 1.6, HBA 6, HBD 0, PSA 61.82, QED 0.73
Compound (SMILES): CN(C)C[C@H]1CCn2c(c(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c3ccccc32)C1
InChIKey: FXGHOAZJQNLNFD-KRWDZBQOSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P68403
Assay: Inhibition of Protein kinase C beta
Measurement: IC50 = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 452.56, ALogP 3.82, HBA 5, HBD 1, PSA 59.27, QED 0.48
Compound (SMILES): Cn1c(=O)c2c(ncn2CCO)n(C)c1=O
InChIKey: NWPRCRWQMGIBOT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 224.22, ALogP -1.57, HBA 7, HBD 1, PSA 82.05, QED 0.67
Compound (SMILES): CN(C)CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12
InChIKey: YMVWGSQGCWCDGW-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.38, ALogP 3.66, HBA 5, HBD 1, PSA 71.3, QED 0.32
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(N(C/C=C/c3cc(C(=N)N)ccc3O)C(=O)CCC(=O)O)cc2C(F)(F)F)CC1
InChIKey: IPLPSOBFFRGWMN-QBHXWDKASA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Competitive inhibition of trypsin
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 575.59, ALogP 4.45, HBA 6, HBD 5, PSA 164.03, QED 0.21
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2c1ncn2C
InChIKey: DHYGGYFMXYRIGJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Cavia porcellus
UniProt: P46616
Assay: Affinity against adenosine A2 receptor in the brain membranes measured by the displacement of [3H]-CPX
Measurement: Ki = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 222.25, ALogP -0.16, HBA 6, HBD 0, PSA 61.82, QED 0.71
Compound (SMILES): CCCCCCCC(=O)OCC(COC)OC(=O)CCCCCCC
InChIKey: UZJUOSCDDMIVDO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55940 from CB1 receptor in rat brain synaptosome membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 358.52, ALogP 4.81, HBA 5, HBD 0, PSA 61.83, QED 0.28
Compound (SMILES): CCOC(=O)CCC(=O)N(C/C=C/c1cc(C(=N)N)ccc1O)c1ccc(OC2CCN(C(C)=N)CC2)c(C(F)(F)F)c1
InChIKey: RTTQFIGRYFHGSR-YMPLOWLPSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Competitive inhibition of trypsin
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 603.64, ALogP 4.93, HBA 7, HBD 4, PSA 153.03, QED 0.16
Compound (SMILES): CCOC(=O)CCC(=O)N(C/C=C/c1cccc(C(=N)N)c1)c1ccc(OC2CCN(C(C)=N)CC2)c(C(F)(F)F)c1
InChIKey: JGKDGRZVRGTIIF-OQASYWHQSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Competitive inhibition of trypsin
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 587.64, ALogP 5.22, HBA 6, HBD 3, PSA 132.8, QED 0.19
Compound (SMILES): CCCCc1nc2ccc(N(C)C(=O)OCC(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: UCZOYWFJUMVFHA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity against AT-1 receptor from rabbit aorta using [125I]-Sar1-Ile8-Ang II without BSA
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 565.68, ALogP 5.86, HBA 8, HBD 1, PSA 118.89, QED 0.23
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)Nc1cccc(C(=O)O)c1
InChIKey: DWKQSWOPFOFIHM-DJHGOXGWSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Compound was evaluated for inhibitory activity against Chymotrypsinogen
Measurement: Ki = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 658.7, ALogP 3.8, HBA 7, HBD 4, PSA 171.21, QED 0.25
Compound (SMILES): Nc1cnc(-c2cccc(Cl)c2)n(CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(=O)NCc2ccccc2)c1=O
InChIKey: NUNGDKUJSAHDEV-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against canine skin chymase
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 594.02, ALogP 3.39, HBA 7, HBD 3, PSA 136.18, QED 0.23
Compound (SMILES): C=CCN1CC[C@H]2c3cccc(OC)c3CC[C@H]21
InChIKey: ZRAGXRIXRXDXCR-DZGCQCFKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Tested for activity against 5-hydroxytryptamine 1A receptor from bovine hippocampus
Measurement: Ki = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 243.35, ALogP 2.99, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CC(=O)N1CCC(Oc2ccc(NC/C=C/c3cc(C(=N)N)ccc3O)cc2C(F)(F)F)CC1
InChIKey: URUZCAASSFQCEX-NSCUHMNNSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Competitive inhibition of trypsin
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 476.5, ALogP 4.21, HBA 5, HBD 4, PSA 111.67, QED 0.35
Compound (SMILES): CCCCc1nc2ccc(NC(=O)OCC(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: RUOWGNIQYLRFQC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity against AT-1 receptor from rabbit aorta using [125I]-Sar1-Ile8-Ang II without BSA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 551.65, ALogP 5.84, HBA 8, HBD 2, PSA 127.68, QED 0.22
Compound (SMILES): C=CCN1CC[C@@H]2c3cccc(O)c3CC[C@H]21
InChIKey: MHHLELSXRBTNRD-TZMCWYRMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against [3H]U-86,170-labeled dopamine receptor D2 in cloned CHO cells
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 229.32, ALogP 2.68, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): N=C(N)c1ccc(O)c(/C=C/CNc2ccc(OC3CCN(C(N)=O)CC3)c(C(F)(F)F)c2)c1
InChIKey: GLBXBDIEHKDXLC-OWOJBTEDSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Competitive inhibition of trypsin
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 477.49, ALogP 3.74, HBA 5, HBD 5, PSA 137.69, QED 0.31
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: FHZPGIUBXYVUOY-VWGYHWLBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 using [3H]DAMGO in rat brain synaptosomes was determined
Measurement: Ki = 0.092 nM (pChEMBL 10.039999961853027)
Descriptors: MW 802.89, ALogP -2, HBA 11, HBD 10, PSA 295.61, QED 0.06
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccccc2)cc(OCCNc2ccncc2)c1
InChIKey: MPTWCWHNLVMCRW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards human thrombin.
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 383.47, ALogP 3.68, HBA 5, HBD 2, PSA 80.32, QED 0.58
Compound (SMILES): COc1cccc2c(CC(C)NC[C@H](O)c3cccc(Cl)c3)c[nH]c12
InChIKey: YJSBONOKYYPFLW-UWBLVGDVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at Homo sapiens (human) beta2 adrenoreceptor
Measurement: EC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 358.87, ALogP 4.08, HBA 3, HBD 3, PSA 57.28, QED 0.6
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=C3CC3)c3ccc(C(=O)O)cc3)ccc21
InChIKey: IBMBPTSPCXVWFN-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Transcriptional activation in CV-1 cells expressing Retinoic acid receptor RAR gamma
Measurement: AC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 360.5, ALogP 6.33, HBA 1, HBD 1, PSA 37.3, QED 0.69