lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(=O)O)c(Cl)c2)c2ncn(C(C)C)c2n1
InChIKey: ZKDXRFMOHZVXSG-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclinA using histone H1 as substrate incubated for 30 mins in presence of gamma[32P]ATP by phosphoimaging analysis
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 432.91, ALogP 3.93, HBA 8, HBD 4, PSA 125.19, QED 0.42
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
InChIKey: PMXCMJLOPOFPBT-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Binding affinity to cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 388.9, ALogP 4.23, HBA 7, HBD 3, PSA 87.89, QED 0.56
Compound (SMILES): Cc1ccc2[nH]c(C(=O)O)cc2c1
InChIKey: DAITVOCMWPNFTL-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Dissociation constant for HCV NS3 protease substrate binding site
Measurement: Kd ~ 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 175.19, ALogP 2.17, HBA 1, HBD 2, PSA 53.09, QED 0.7
Compound (SMILES): O=C(O)c1cc2cc(F)ccc2[nH]1
InChIKey: WTXBRZCVLDTWLP-UHFFFAOYSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 179.15, ALogP 2.01, HBA 1, HBD 2, PSA 53.09, QED 0.7
Compound (SMILES): CC(Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1
InChIKey: IFFPICMESYHZPQ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of calcium current (ICaL) measured using whole-cell patch clamp experiments in isolated guinea pig ventricular myocytes
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 329.49, ALogP 5.43, HBA 1, HBD 1, PSA 12.03, QED 0.58
Compound (SMILES): CCC(C)(O)C#Cc1nc(Nc2ccc(Cl)c(Cl)c2)c2ncn(C(C)C)c2n1
InChIKey: FSARIOOLDAHDFL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cyclin-dependent kinase 5
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 418.33, ALogP 4.97, HBA 6, HBD 2, PSA 75.86, QED 0.59
Compound (SMILES): N=C(N)c1ccc(COc2cccc(CCNS(=O)(=O)c3ccc(Cl)cc3)c2)cc1
InChIKey: CIOZQXIDZUKYKM-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Tested for the Inhibition of the catalytic activity of bovine trypsin at 25 degree C and pH 7.5.
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 443.96, ALogP 3.72, HBA 4, HBD 3, PSA 105.27, QED 0.35
Compound (SMILES): CCCCCCCCOS(N)(=O)=O
InChIKey: ZXWAFSSPWCHAJT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 209.31, ALogP 1.57, HBA 3, HBD 1, PSA 69.39, QED 0.62
Compound (SMILES): CCC(C)(O)C#Cc1nc(NCc2ccc(Cl)cc2)c2ncn(C(C)C)c2n1
InChIKey: IGQSMAAWNDBZSW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cyclin-dependent kinase 5
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 397.91, ALogP 4.19, HBA 6, HBD 2, PSA 75.86, QED 0.63
Compound (SMILES): COc1c2ccoc2cc2oc(=O)ccc12
InChIKey: BGEBZHIAGXMEMV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 216.19, ALogP 2.55, HBA 4, HBD 0, PSA 52.58, QED 0.59
Compound (SMILES): COc1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)c1
InChIKey: KSCPIFPNRGZFRV-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK six His-tagged C-terminal truncated 544 amino acid NS5B RNA dependent RNA polymerase
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 567.09, ALogP 8.81, HBA 5, HBD 1, PSA 73.58, QED 0.2
Compound (SMILES): Cc1cccc(-c2ncc(N)c(=O)n2CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(=O)NCc2ccccc2)c1
InChIKey: SXUSCUYJIUDJQH-UHFFFAOYSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: In vitro inhibitory activity was determined against bovine pancreas chymotrypsin
Measurement: Ki = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 573.6, ALogP 3.05, HBA 7, HBD 3, PSA 136.18, QED 0.24
Compound (SMILES): N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)cc3)o2)cc1
InChIKey: ZJHZBDRZEZEDGB-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of His6x-tagged recombinant PRMT1 (unknown origin) expressed in Escherichia coli BL21(DE3) using [3H]SAM and histone H4 (1 to 20) as substrate after 8 mins by P81 filter binding assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 304.35, ALogP 3.18, HBA 3, HBD 4, PSA 112.88, QED 0.44
Compound (SMILES): O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc3[nH]cnc3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIKey: COFMXAMZFBQDCV-PEEQTCMYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: In vitro inhibitory activity against Cholecystokinin type B receptor using [125I]BH-CCK-8S as radioligand in mouse cortical membranes
Measurement: Ki = 5.248 nM (pChEMBL 8.279999732971191)
Descriptors: MW 663.73, ALogP 4.89, HBA 6, HBD 6, PSA 190.58, QED 0.13
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C
InChIKey: BFPYWIDHMRZLRN-SLHNCBLASA-N
Target: Multidrug and toxin extrusion protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86VL8
Assay: Inhibition of human MATE2K-mediated ASP+ uptake expressed in HEK293 cells after 1.5 mins by fluorescence assay
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 296.41, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): CNC(=O)[C@@H]1CCCCN(S(=O)(=O)C(F)(F)F)CCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: WBONEAZKRBRCNC-ZNMIVQPWSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (human fibroblast stromelysin)
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 502.56, ALogP 1.12, HBA 6, HBD 4, PSA 144.91, QED 0.33
Compound (SMILES): CNC(=O)[C@@H]1CCCCN(S(=O)(=O)c2c(C)cc(C)cc2C)CCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: KOLIYILUYWKKNC-ZRBLBEILSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (human fibroblast stromelysin)
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 552.74, ALogP 2.58, HBA 6, HBD 4, PSA 144.91, QED 0.32
Compound (SMILES): CC(=O)OC1=CC(=O)CCC1
InChIKey: WCOGDENGOYPPMR-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Concentration required to achieve 50% inhibition against 4-Hydroxyphenylpyruvate dioxygenase (HPPD) from pig liver
Measurement: IC50 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 154.16, ALogP 1.19, HBA 3, HBD 0, PSA 43.37, QED 0.53
Compound (SMILES): CNC(=O)[C@@H]1CCCCN(C(=O)OC(C)(C)C)CCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: SXCBCJFEHSPGNX-KSZLIROESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (human fibroblast stromelysin)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 470.61, ALogP 2.2, HBA 6, HBD 4, PSA 137.07, QED 0.37
Compound (SMILES): CNC(=O)[C@@H]1CCCCN(S(=O)(=O)c2ccccc2)CCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: HLOJKFSLAAGGSY-HBMCJLEFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP-1 (human fibroblast collagenase)
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 510.66, ALogP 1.66, HBA 6, HBD 4, PSA 144.91, QED 0.34
Compound (SMILES): COc1cccc2c1CC(Cc1ccncc1)C2
InChIKey: JWGVMBXLLOSDHC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human Placental Cytochrome P450 19A1 in vitro using human placental microsomes and testosterone
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 239.32, ALogP 3.05, HBA 2, HBD 0, PSA 22.12, QED 0.82
Compound (SMILES): N#Cc1ccc(OS(N)(=O)=O)cc1
InChIKey: KYMGZNSEGRJUFE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine receptor D3 expressed in HEK293 cells
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 331.46, ALogP 4.7, HBA 3, HBD 0, PSA 21.06, QED 0.69
Compound (SMILES): CCC(C)(O)C#Cc1nc(NCc2ccc(OC)cc2)c2ncn(C(C)C)c2n1
InChIKey: ATFBEKGTULYWDD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Compound was tested for its inhibitory activity against cyclin-dependent kinase 5
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 393.49, ALogP 3.54, HBA 7, HBD 2, PSA 85.09, QED 0.62
Compound (SMILES): Cc1nnn(C2CCN(Cc3ccccc3)CC2)c1-c1ccccc1
InChIKey: XWXQDIUFNJEKBY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine receptor D3 expressed in HEK293 cells
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine receptor D3 expressed in HEK293 cells
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine receptor D3 expressed in HEK293 cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine receptor D3 expressed in HEK293 cells
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
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: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (human fibroblast stromelysin)
Measurement: Ki = 99 nM (pChEMBL 7)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine receptor D3 expressed in HEK293 cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine receptor D3 expressed in HEK293 cells
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine receptor D3 expressed in HEK293 cells
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine receptor D3 expressed in HEK293 cells
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine receptor D3 expressed in HEK293 cells
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
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: Solute carrier family 2, facilitated glucose transporter member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRM0
Assay: Inhibition of GLUT9 (unknown origin) overexpressed in uric acid-induced HEK293 cells by patch clamp analysis
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
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: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against Hepatitis C RNA dependent RNA polymerase Nonstructural protein 5B (NS5B polymerase) expressed from baculovirus-infected Sf9 insect cells
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine receptor D3 expressed in HEK293 cells
Measurement: Ki > 4400 nM (pChEMBL 5.35699987411499)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine receptor D3 expressed in HEK293 cells
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine receptor D3 expressed in HEK293 cells
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 331.46, ALogP 4.76, HBA 2, HBD 1, PSA 31.92, QED 0.75
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)c1ccc(Cl)cc1
InChIKey: FHXRYAIHDBTIAR-NRFANRHFSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against Hepatitis C RNA dependent RNA polymerase Nonstructural protein 5B (NS5B polymerase) expressed from baculovirus-infected Sf9 insect cells
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 472.77, ALogP 5.44, HBA 2, HBD 1, PSA 57.61, QED 0.5
Compound (SMILES): CCC(C)(O)C#Cc1nc(Nc2ccc(OC)cc2)c2ncn(C(C)C)c2n1
InChIKey: DGOKLJDKDDKOQC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cyclin-dependent kinase 5
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 379.46, ALogP 3.67, HBA 7, HBD 2, PSA 85.09, QED 0.66
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)N(Cc1cccc([N+](=O)[O-])c1)C(=O)c1ccc(Cl)cc1Cl
InChIKey: KVWJBZIAQJUWOO-NRFANRHFSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against Hepatitis C RNA dependent RNA polymerase Nonstructural protein 5B (NS5B polymerase) expressed from baculovirus-infected Sf9 insect cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 473.31, ALogP 5.24, HBA 4, HBD 1, PSA 100.75, QED 0.36
Compound (SMILES): Cc1cccc(-c2ncc(N)c(=O)n2CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)F)c1
InChIKey: XDTTYVCUSUPDCP-UHFFFAOYSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: In vitro inhibitory activity was determined against bovine pancreas chymotrypsin
Measurement: Ki = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 458.44, ALogP 2.66, HBA 6, HBD 2, PSA 107.08, QED 0.57
Compound (SMILES): c1ccc(CN2CCC(n3cc(-c4ccccc4)nn3)CC2)cc1
InChIKey: BVDQINYYEZPHTR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine receptor D3 expressed in HEK293 cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 318.42, ALogP 3.78, HBA 4, HBD 0, PSA 33.95, QED 0.73
Compound (SMILES): N#Cc1cccc(CN(C(=O)c2ccc(Cl)cc2Cl)[C@@H](Cc2ccccc2)C(=O)O)c1
InChIKey: UJSJMYCCGWUGRX-QFIPXVFZSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against Hepatitis C RNA dependent RNA polymerase Nonstructural protein 5B (NS5B polymerase) expressed from baculovirus-infected Sf9 insect cells
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 453.33, ALogP 5.2, HBA 3, HBD 1, PSA 81.4, QED 0.53
Compound (SMILES): CCN(CC)C(=O)c1ccc2oc(C(=O)C(Cc3ccccc3)NC(=O)Cn3c(-c4ccc(F)cc4)ncc(N)c3=O)nc2c1
InChIKey: XKDCZUJYJWQXCC-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against alpha chymotrypsin from bovine pancreas.
Measurement: Ki = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 610.65, ALogP 3.87, HBA 9, HBD 2, PSA 153.42, QED 0.21
Compound (SMILES): CCC(C)(O)C#Cc1nc(Nc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: ZDLZMHXWJCQGTA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cyclin-dependent kinase 5
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 349.44, ALogP 3.66, HBA 6, HBD 2, PSA 75.86, QED 0.7
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(Nc2cc(N)cc(Cl)c2)c2ncn(C(C)C)c2n1
InChIKey: RAMROQQYRRQPDL-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclinA using histone H1 as substrate incubated for 30 mins in presence of gamma[32P]ATP by phosphoimaging analysis
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 403.92, ALogP 3.82, HBA 8, HBD 4, PSA 113.91, QED 0.44
Compound (SMILES): Nc1cnc(-c2ccc(F)cc2)n(CC(=O)NC(Cc2ccccc2)C(=O)c2nc3cc(C(=O)O)ccc3o2)c1=O
InChIKey: WCVIFBQCHLWPOT-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against alpha chymotrypsin from bovine pancreas.
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 555.52, ALogP 3.08, HBA 9, HBD 3, PSA 170.41, QED 0.23
Compound (SMILES): CCC(C)(O)C#Cc1nc(NCc2ccc(OC)c(OC)c2)c2ncn(C(C)C)c2n1
InChIKey: UGEYGBMCWLIANH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cyclin-dependent kinase 5
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 423.52, ALogP 3.55, HBA 8, HBD 2, PSA 94.32, QED 0.56
Compound (SMILES): CCOC(=O)c1ccc2oc(C(=O)C(Cc3ccccc3)NC(=O)Cn3c(-c4ccc(F)cc4)ncc(N)c3=O)nc2c1
InChIKey: GAWJSQPTHATQCK-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against alpha chymotrypsin from bovine pancreas.
Measurement: Ki = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 583.58, ALogP 3.56, HBA 10, HBD 2, PSA 159.41, QED 0.19
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: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against alpha chymotrypsin from bovine pancreas.
Measurement: Ki = 52.9 nM (pChEMBL 7.28000020980835)
Descriptors: MW 569.55, ALogP 3.17, HBA 10, HBD 2, PSA 159.41, QED 0.2
Compound (SMILES): CN(c1cccc(OCCNc2ccncc2)c1)S(=O)(=O)c1ccccc1
InChIKey: QNSIKAKIUZRPEO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Tested for the Inhibition of the catalytic activity of human Thrombin at 25 degree C and pH 7.5.
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 383.47, ALogP 3.4, HBA 5, HBD 1, PSA 71.53, QED 0.6
Compound (SMILES): OCC(O)CO
InChIKey: PEDCQBHIVMGVHV-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
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 K103N mutant by scintillation proximity assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 334.78, ALogP 2.75, HBA 3, HBD 2, PSA 93.02, QED 0.77
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 (K103 N)
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 363.51, ALogP 5.63, HBA 2, HBD 1, PSA 38.85, QED 0.47
Compound (SMILES): CCNC(=O)c1ccc2oc(C(=O)C(Cc3ccccc3)NC(=O)Cn3c(-c4ccc(F)cc4)ncc(N)c3=O)nc2c1
InChIKey: FFYMNTRRFVIFCL-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against alpha chymotrypsin from bovine pancreas.
Measurement: Ki = 32.6 nM (pChEMBL 7.489999771118164)
Descriptors: MW 582.59, ALogP 3.13, HBA 9, HBD 3, PSA 162.21, QED 0.21
Compound (SMILES): NC(=O)c1ccc2oc(C(=O)C(Cc3ccccc3)NC(=O)Cn3c(-c4ccc(F)cc4)ncc(N)c3=O)nc2c1
InChIKey: VAOGLIYVHPRMHX-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against alpha chymotrypsin from bovine pancreas.
Measurement: Ki = 53.4 nM (pChEMBL 7.269999980926514)
Descriptors: MW 554.54, ALogP 2.48, HBA 9, HBD 3, PSA 176.2, QED 0.23
Compound (SMILES): O=C1/C(=C\c2ccncc2)Cc2ccccc21
InChIKey: UFLITIQLRTXBDW-LCYFTJDESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human Placental Cytochrome P450 19A1 in vitro using human placental microsomes and testosterone
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 221.26, ALogP 2.9, HBA 2, HBD 0, PSA 29.96, QED 0.69
Compound (SMILES): CCC(C)(O)C#Cc1nc(NCc2ccc(Cl)c(Cl)c2)c2ncn(C(C)C)c2n1
InChIKey: PPWQAOVOMPHJDZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Compound was tested for its inhibitory activity against cyclin-dependent kinase 5
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 432.36, ALogP 4.84, HBA 6, HBD 2, PSA 75.86, QED 0.56
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N[C@@H](CCC(=O)N1CCC2(CC1)CCN(c1ccncc1)CC2)C(=O)O
InChIKey: MMRLXTCMJMOLTL-FQEVSTJZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of gel filtered platelet aggregation induced by ADP.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 519.62, ALogP 2.11, HBA 8, HBD 2, PSA 145.94, QED 0.54
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: Antagonist activity at human TRPV1 ion channel expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium influx incubated for 5 mins prior to capsicin-induction by fluo-4-AM-based fluorimetry
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
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: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 401.44, ALogP 1.9, HBA 6, HBD 2, PSA 112.74, QED 0.75
Compound (SMILES): CCC(C)(O)C#Cc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: PMELCRDEYCUFNB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cyclin-dependent kinase 5
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 363.47, ALogP 3.53, HBA 6, HBD 2, PSA 75.86, QED 0.68
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: Inhibitory activity against recombinant rabbit Glycogen synthase kinase-3 beta
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 222.27, ALogP 0.66, HBA 5, HBD 0, PSA 44, QED 0.75
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(C(=O)NCCc1ccccc1)P(=O)(O)O
InChIKey: OIBLGXDNNMPQDG-PMPJFHHKSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase from rat liver microsomes
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 447.56, ALogP 5.7, HBA 2, HBD 3, PSA 86.63, QED 0.27
Compound (SMILES): C/C(=N/OCC(O)CNC(C)(C)C)C1CC1
InChIKey: IYQDIWRBEQWANY-ZROIWOOFSA-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 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 228.34, ALogP 1.54, HBA 4, HBD 2, PSA 53.85, QED 0.54
Compound (SMILES): C/C(CC1CC1)=N/OCC(O)CNC(C)(C)C
InChIKey: GXOHADMOHUTONW-GDNBJRDFSA-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 = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 242.36, ALogP 1.93, HBA 4, HBD 2, PSA 53.85, QED 0.53
Compound (SMILES): CN(CCC(Oc1ccc(-c2ccccc2)cc1)c1ccc(F)cc1)CC(=O)O
InChIKey: FDORQEIHOKEJNX-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Binding affinity towards rat hippocampus GlyT1 transporter expressed in HEK 293 cells
Measurement: Kd = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 393.46, ALogP 5.02, HBA 3, HBD 1, PSA 49.77, QED 0.55
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (human fibroblast stromelysin)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-2 was determined
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
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-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Beta-1 adrenergic receptor blocking activity in atria of guinea pig.
Measurement: Kd = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 254.37, ALogP 1.93, HBA 4, HBD 2, PSA 53.85, QED 0.54
Compound (SMILES): CC(C)COCC(O)CNC(C)(C)C
InChIKey: QDMJNXPXAQJCHK-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 = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 203.33, ALogP 1.41, HBA 3, HBD 2, PSA 41.49, QED 0.69
Compound (SMILES): O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1
InChIKey: XZKIHKMTEMTJQX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of esterase activity of human carbonic anhydrase 2 by CO2 hydration method
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 219.09, ALogP 1.07, HBA 4, HBD 2, PSA 109.9, QED 0.45
Compound (SMILES): CC1CC(OCC(O)CNC(C)(C)C)CC(C)(C)C1
InChIKey: SYMRXAKJCMBHJY-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 = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 271.44, ALogP 2.97, HBA 3, HBD 2, PSA 41.49, QED 0.81
Compound (SMILES): C=CC(C)(C)OCC(O)CNC(C)(C)C
InChIKey: HVMJRHXMZGEWMD-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 = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 215.34, ALogP 1.72, HBA 3, HBD 2, PSA 41.49, QED 0.66
Compound (SMILES): CC(C)=NOCC(O)CNC(C)(C)C
InChIKey: AFWOEYYVPRUVIQ-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 = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 202.3, ALogP 1.15, HBA 4, HBD 2, PSA 53.85, QED 0.52
Compound (SMILES): CC(C)OCC(O)CNC(C)(C)C
InChIKey: BNORZPDJSZCUEC-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 = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 189.3, ALogP 1.16, HBA 3, HBD 2, PSA 41.49, QED 0.68
Compound (SMILES): CC(C)(C)NCC(O)CO/N=C(/CC(=O)C(C)(C)C)C1CC1
InChIKey: AXLGFLQIRQDHMV-RGEXLXHISA-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 = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 312.45, ALogP 2.52, HBA 5, HBD 2, PSA 70.92, QED 0.53
Compound (SMILES): CC1C/C(=N/OCC(O)CNC(C)(C)C)CC(C)(C)C1
InChIKey: YQZGYLVYTGIJAX-AQTBWJFISA-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 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 284.44, ALogP 2.95, HBA 4, HBD 2, PSA 53.85, QED 0.76
Compound (SMILES): COc1cc2c(cc1O)CCC1C2CCC2(C)C(O)CCC12
InChIKey: CQOQDQWUFQDJMK-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 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: 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 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 458.52, ALogP 4.52, HBA 6, HBD 1, PSA 94.86, QED 0.44
Compound (SMILES): CC1CC(=O)NN=C1c1ccc2nc(C3CC3)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c2c1
InChIKey: PZMJWHUFTIZZGX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Inhibitory activity against Angiotensin II receptor, type 1 induced contractions in isolated rabbit aortic rings
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 502.58, ALogP 4.67, HBA 7, HBD 2, PSA 113.74, QED 0.35
Compound (SMILES): O=Cc1ccccc1OP(=O)(O)O
InChIKey: BYNSFVCWJXZPOW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity for Src SH2 domain in scintillation proximity binding assay (SPA)
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 202.1, ALogP 0.97, HBA 3, HBD 2, PSA 83.83, QED 0.56
Compound (SMILES): O=C(O)c1ccccc1OP(=O)(O)O
InChIKey: FFKUDWZICMJVPA-UHFFFAOYSA-N
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 = 37650.5 nM (pChEMBL 4.420000076293945)
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 activity against human plasma renin
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Effective concentration against Retinoic acid receptor beta
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Effective concentration against Retinoic acid receptor beta
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 310.44, ALogP 5.87, HBA 1, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): CC(NOCC(O)CNC(C)(C)C)C1CC1
InChIKey: NAAIIHPWCFXCRZ-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 230.35, ALogP 1.06, HBA 4, HBD 3, PSA 53.52, QED 0.57
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: NGBKFLTYGSREKK-PMACEKPBSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against cathepsin B receptor in human liver
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 382.46, ALogP 2.86, HBA 4, HBD 2, PSA 84.5, QED 0.65
Compound (SMILES): CCC(CC)CNC(=O)c1ccc2c(c1)c(Cc1ccc(C(=O)NS(=O)(=O)c3ccccc3C)cc1OC)cn2C
InChIKey: BBKGKXNPYBEWIO-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition constant for displacement of [3H]LTD4 on guinea pig lung parenchymal membranes
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 575.73, ALogP 5.37, HBA 6, HBD 2, PSA 106.5, QED 0.25
Compound (SMILES): CN(C)CCCCOC(=O)C(C)(c1ccccc1)C1CCCCC1
InChIKey: WQILUXNQRKEYJI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antimuscarinic potency and subset specificity was characterised by its inhibition of the [3H]NMS Binding to Muscarinic acetylcholine receptor M1 subtype
Measurement: Ki = 40.7 nM (pChEMBL 7.389999866485596)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antimuscarinic potency and subset specificity was characterised by its inhibition of the [3H]NMS Binding to Muscarinic acetylcholine receptor M1 subtype
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 345.53, ALogP 4.8, HBA 3, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): COC(=O)c1ccc2oc(C(=O)C(Cc3ccccc3)NC(=O)Cn3c(-c4cccc(Cl)c4)ncc(N)c3=O)nc2c1
InChIKey: CKBHZFRJHJCCDC-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against alpha chymotrypsin from bovine pancreas.
Measurement: Ki = 3820 nM (pChEMBL 5.420000076293945)
Descriptors: MW 586, ALogP 3.68, HBA 10, HBD 2, PSA 159.41, QED 0.19
Compound (SMILES): CN1C(=O)OC(C)(C)C1=O
InChIKey: IRYJRGCIQBGHIV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 by surface plasmon resonance spectrometry
Measurement: Kd > 2000000 nM (pChEMBL 2.6989998817443848)
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: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 141.17, ALogP 0.45, HBA 2, HBD 1, PSA 46.17, QED 0.54
Compound (SMILES): O=C1C=C(OC(=O)c2ccccc2)CCC1
InChIKey: OBDRHMVLOOMVQK-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Concentration required to achieve 50% inhibition against 4-Hydroxyphenylpyruvate dioxygenase (HPPD) from pig liver
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 216.24, ALogP 2.48, HBA 3, HBD 0, PSA 43.37, QED 0.71
Compound (SMILES): O=c1sn(Cc2ccccc2)c(=O)n1Cc1ccccc1
InChIKey: SGSVNPJHIDULGL-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA delta N24 mutant expressed in Escherichia coli BL21 (DE3) using Abz-LPATG-Dnp substrate incubated for 20 mins by FRET-based assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 298.37, ALogP 2.17, HBA 5, HBD 0, PSA 44, QED 0.74
Compound (SMILES): CCn1sc(=O)n(Cc2ccccc2)c1=O
InChIKey: VNCNRIGKOMHMLM-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 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 236.3, ALogP 1.14, HBA 5, HBD 0, PSA 44, QED 0.8
Compound (SMILES): Cc1cccc(-c2ncc(N)c(=O)n2CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(=O)NCc2cccnc2)c1
InChIKey: NTMVLCQVVRHYSU-UHFFFAOYSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: In vitro inhibitory activity was determined against bovine pancreas chymotrypsin
Measurement: Ki = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 574.59, ALogP 2.44, HBA 8, HBD 3, PSA 149.07, QED 0.23
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: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against alpha chymotrypsin from bovine pancreas.
Measurement: Ki = 943 nM (pChEMBL 6.03000020980835)
Descriptors: MW 581.59, ALogP 3.04, HBA 11, HBD 2, PSA 168.64, QED 0.18
Compound (SMILES): COC(=O)c1ccc2oc(C(=O)C(Cc3ccccc3)NC(=O)Cn3c(-c4cccc(C)c4)ncc(N)c3=O)nc2c1
InChIKey: YFZBJEZECVJTBZ-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against alpha chymotrypsin from bovine pancreas.
Measurement: Ki = 47.7 nM (pChEMBL 7.320000171661377)
Descriptors: MW 565.59, ALogP 3.34, HBA 10, HBD 2, PSA 159.41, QED 0.2
Compound (SMILES): CN1C(=O)CC(C)(c2ccccc2)C1=O
InChIKey: AJXPJJZHWIXJCJ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c 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 H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Compound was tested for the contractile effects antagonized by mepyramine (1-1000 nM) against Histamine H1 receptor of guinea pig aorta.
Measurement: Kd = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 266.14, ALogP 2.34, HBA 2, HBD 2, PSA 54.7, QED 0.9
Compound (SMILES): COC(=O)c1ccc2oc(C(=O)C(Cc3ccccc3)NC(=O)Cn3c(-c4cccnc4)ncc(N)c3=O)nc2c1
InChIKey: LFOPCPCAHKTADE-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against alpha chymotrypsin from bovine pancreas.
Measurement: Ki = 45.1 nM (pChEMBL 7.349999904632568)
Descriptors: MW 552.55, ALogP 2.43, HBA 11, HBD 2, PSA 172.3, QED 0.2
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N[C@@H](CNC(=O)C1CCC2(CC1)CCN(c1ccncc1)CC2)C(=O)O
InChIKey: WVAHTVNIUCSTBB-FQEVSTJZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of gel filtered platelet aggregation induced by ADP.
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 519.62, ALogP 2.01, HBA 8, HBD 3, PSA 154.73, QED 0.47
Compound (SMILES): O=P(O)(O)C(O)c1ccc2ccccc2c1
InChIKey: AMJJLDJPDLKNJA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 100 nM (pChEMBL 7)
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: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Binding affinity to human His-tagged RAGE domain VC1 expressed in Escherichia coli by fluorescence titration method
Measurement: Kd = 43 nM (pChEMBL 7.369999885559082)
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: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c 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: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: SAR analysis for the identification of translation initiation inhibitors (PABP). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2014, AID2030]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.35, ALogP 4.11, HBA 3, HBD 1, PSA 42.09, QED 0.74
Compound (SMILES): O=C1CCCC(=O)C1=C(O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: PMHVFNYNPNKNRO-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Concentration required to achieve 50% inhibition against 4-Hydroxyphenylpyruvate dioxygenase (HPPD) from pig liver
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 329.23, ALogP 3.2, HBA 5, HBD 1, PSA 97.51, QED 0.3
Compound (SMILES): CC(C)(C)C(=O)OC1=CC(=O)CCC1
InChIKey: CALGUVSKSDBEDW-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Concentration required to achieve 50% inhibition against 4-Hydroxyphenylpyruvate dioxygenase (HPPD) from pig liver
Measurement: IC50 = 79600 nM (pChEMBL 4.099999904632568)
Descriptors: MW 196.25, ALogP 2.21, HBA 3, HBD 0, PSA 43.37, QED 0.6
Compound (SMILES): CCC(=O)OC1=CC(=O)CCC1
InChIKey: LOLXFWMKMXXBAU-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Concentration required to achieve 50% inhibition against 4-Hydroxyphenylpyruvate dioxygenase (HPPD) from pig liver
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 168.19, ALogP 1.58, HBA 3, HBD 0, PSA 43.37, QED 0.59
Compound (SMILES): COC(=O)c1ccc2oc(C(=O)C(Cc3ccccc3)NC(=O)Cn3c(-c4cccc(N)c4)ncc(N)c3=O)nc2c1
InChIKey: KCPCIJRBSCGYDV-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against alpha chymotrypsin from bovine pancreas.
Measurement: Ki = 855 nM (pChEMBL 6.070000171661377)
Descriptors: MW 566.57, ALogP 2.61, HBA 11, HBD 3, PSA 185.43, QED 0.14
Compound (SMILES): COC(=O)c1ccc2oc(C(=O)C(Cc3ccccc3)NC(=O)Cn3c(-c4cccc([N+](=O)[O-])c4)ncc(N)c3=O)nc2c1
InChIKey: CONJELOHGJTPRI-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against alpha chymotrypsin from bovine pancreas.
Measurement: Ki = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 596.56, ALogP 2.94, HBA 12, HBD 2, PSA 202.55, QED 0.1
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 surface plasmon resonance (SPR) assay
Measurement: IC50 = 5000000 nM (pChEMBL 2.299999952316284)
Descriptors: MW 174.09, ALogP 1.16, HBA 2, HBD 2, PSA 66.76, QED 0.66