lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: WMBWREPUVVBILR-NQIIRXRSSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of purified human 20S proteasome assessed as decrease in AMC hydrolysis using Suc-Leu-Leu-Val-Tyr-AMC as substrate incubated for 30 mins by fluorometric analysis
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 458.38, ALogP 2.23, HBA 11, HBD 8, PSA 197.37, QED 0.21
Compound (SMILES): N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
InChIKey: AUYYCJSJGJYCDS-LBPRGKRZSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at human TR beta LBD (202 to 461 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as induction of N-terminal biotinylated coactivator SRC2-3 peptide recruitment by alphascreen assay
Measurement: EC50 = 35.2 nM (pChEMBL 7.449999809265137)
Descriptors: MW 650.98, ALogP 3.95, HBA 4, HBD 3, PSA 92.78, QED 0.43
Compound (SMILES): CN1CCCCC1Cn1cc(C(=O)c2cc([N+](=O)[O-])ccc2I)c2ccccc21
InChIKey: ZUHIXXCLLBMBDW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cell membrane by competitive displacement assay
Measurement: Ki = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 503.34, ALogP 4.87, HBA 5, HBD 0, PSA 68.38, QED 0.22
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCN3CCOCC3)c3ccccc23)C1(C)C
InChIKey: ZCFHOMLAFTWDFM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK293 cells coexpressing Galphaq/o5 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 354.49, ALogP 3.84, HBA 4, HBD 0, PSA 34.47, QED 0.77
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: YYQUWEHEBOMRPH-NYUBLWNDSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphavbeta3 integrin-mediated cell adhesion in human SK-MEL-24 cells on fibronectin coated plate after 30 mins
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 574.64, ALogP -2.52, HBA 7, HBD 8, PSA 247.2, QED 0.09
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of vitronectin binding to recombinant human integrin alphaV (Phe31 to Val992 residues) beta5 (Gly24 to Asn719 residues) expressed in CHO cells by ELISA based solid phase binding assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 588.67, ALogP -1.97, HBA 7, HBD 8, PSA 235.91, QED 0.09
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: JXSVIVRDWWRQRT-UYDOISQJSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 expressed in baculovirus infected sf21 cells assessed as decrease in PGE2 formation using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 45 mins by LC-MS analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 488.71, ALogP 5.03, HBA 4, HBD 4, PSA 97.99, QED 0.41
Compound (SMILES): COC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccc(S(C)(=O)=O)cc1
InChIKey: WNTHBRVKPVTIQB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 526.41, ALogP 4.67, HBA 6, HBD 0, PSA 82.44, QED 0.35
Compound (SMILES): N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
InChIKey: RWSXRVCMGQZWBV-WDSKDSINSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.33, ALogP -2.21, HBA 6, HBD 6, PSA 158.82, QED 0.26
Compound (SMILES): OC[C@@H]1NC[C@H](O)[C@H]1O
InChIKey: OQEBIHBLFRADNM-YUPRTTJUSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Competitive inhibition of recombinant human lysosomal alpha-glucosidase assessed as inhibition constant by Lineweaver-Burk plot analysis
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 133.15, ALogP -2.33, HBA 4, HBD 4, PSA 72.72, QED 0.32
Compound (SMILES): COc1ccc2c3c([nH]c2c1)[C@H](C=C(C)C)N1C(=O)[C@@H]2CCCN2C(=O)[C@@H]1C3
InChIKey: DBEYVIGIPJSTOR-FHWLQOOXSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Activation of ABCB1 ATPase activity (unknown origin) expressed in baculovirus infected Sf9 insect cells using ATP as substrate measured after 1 hr by colorimetric assay
Measurement: EC50 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 379.46, ALogP 2.94, HBA 3, HBD 1, PSA 65.64, QED 0.82
Compound (SMILES): COC1=C(OC)C(=O)c2ccccc2C1=O
InChIKey: ZEGDFCCYTFPECB-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 218.21, ALogP 1.57, HBA 4, HBD 0, PSA 52.6, QED 0.76
Compound (SMILES): O=C(Nc1ccccc1O)c1ccc(Oc2cccc(C(=O)Nc3ccccc3O)c2)cc1
InChIKey: ARMUMDQSBHKWPS-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition Assay: The compounds were tested for inhibition of metabolic enzymes CYP1A2, CYP2C9, CYP2C19, CYP2D6, and CYP3A4.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 440.46, ALogP 5.39, HBA 5, HBD 4, PSA 107.89, QED 0.3
Compound (SMILES): O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: WMBWREPUVVBILR-NQIIRXRSSA-N
Target: NAD-dependent protein deacylase sirtuin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N6T7
Assay: Inhibition of GST-tagged SIRT6 (unknown origin) deacetylase activity using H3K9Ac peptide substrate by reversed-phase HPLC
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 458.38, ALogP 2.23, HBA 11, HBD 8, PSA 197.37, QED 0.21
Compound (SMILES): N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
InChIKey: AUYYCJSJGJYCDS-LBPRGKRZSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Agonist activity at human THRalpha transfected in Huh7 cells co-transfected with luciferase reporter plasmid assessed as reduction in luciferase activity incubated for 16 hrs by Steady-Glo luciferase assay
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 650.98, ALogP 3.95, HBA 4, HBD 3, PSA 92.78, QED 0.43
Compound (SMILES): CN1CCCCC1Cn1cc(C(=O)c2cc([N+](=O)[O-])ccc2I)c2ccccc21
InChIKey: ZUHIXXCLLBMBDW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 503.34, ALogP 4.87, HBA 5, HBD 0, PSA 68.38, QED 0.22
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCN3CCOCC3)c3ccccc23)C1(C)C
InChIKey: ZCFHOMLAFTWDFM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: EC50 = 811 nM (pChEMBL 6.090000152587891)
Descriptors: MW 354.49, ALogP 3.84, HBA 4, HBD 0, PSA 34.47, QED 0.77
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: YYQUWEHEBOMRPH-NYUBLWNDSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphavbeta3 integrin-mediated cell adhesion in HUVEC on vitronectin coated plate after 30 mins
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 574.64, ALogP -2.52, HBA 7, HBD 8, PSA 247.2, QED 0.09
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-N
Target: Integrin alpha-V/alpha-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Displacement of [125I]echistatin from integrin alphaVbeta5 receptor in human placenta by microplate scintillation counter
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 588.67, ALogP -1.97, HBA 7, HBD 8, PSA 235.91, QED 0.09
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: JXSVIVRDWWRQRT-UYDOISQJSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using human N-terminal GST-tagged UBA52 as substrate preincubated for 10 mins followed by substrate addition measured after 45 mins by coomassie brilliant blue staining-based SDS-PAGE analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 488.71, ALogP 5.03, HBA 4, HBD 4, PSA 97.99, QED 0.41
Compound (SMILES): COC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccc(S(C)(=O)=O)cc1
InChIKey: WNTHBRVKPVTIQB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2 alpha2 using GST-tagged ATF2 as substrate and [gamma33P]ATP incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 526.41, ALogP 4.67, HBA 6, HBD 0, PSA 82.44, QED 0.35
Compound (SMILES): N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
InChIKey: RWSXRVCMGQZWBV-WDSKDSINSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.33, ALogP -2.21, HBA 6, HBD 6, PSA 158.82, QED 0.26
Compound (SMILES): OC[C@@H]1NC[C@H](O)[C@H]1O
InChIKey: OQEBIHBLFRADNM-YUPRTTJUSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of human lysosomal acid alpha-glucosidase incubated for 30 mins by fluorescence based spectrophotometry
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 133.15, ALogP -2.33, HBA 4, HBD 4, PSA 72.72, QED 0.32
Compound (SMILES): COc1ccc2c3c([nH]c2c1)[C@H](C=C(C)C)N1C(=O)[C@@H]2CCCN2C(=O)[C@@H]1C3
InChIKey: DBEYVIGIPJSTOR-FHWLQOOXSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of sulfasalazine-stimulated ABCB1 ATPase activity (unknown origin) expressed in baculovirus infected Sf9 insect cells using ATP as substrate measured after 1 hr by colorimetric assay
Measurement: IC50 = 1808 nM (pChEMBL 5.739999771118164)
Descriptors: MW 379.46, ALogP 2.94, HBA 3, HBD 1, PSA 65.64, QED 0.82
Compound (SMILES): COC1=C(OC)C(=O)c2ccccc2C1=O
InChIKey: ZEGDFCCYTFPECB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 218.21, ALogP 1.57, HBA 4, HBD 0, PSA 52.6, QED 0.76
Compound (SMILES): O=C(Nc1ccccc1O)c1ccc(Oc2cccc(C(=O)Nc3ccccc3O)c2)cc1
InChIKey: ARMUMDQSBHKWPS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition Assay: The compounds were tested for inhibition of metabolic enzymes CYP1A2, CYP2C9, CYP2C19, CYP2D6, and CYP3A4.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 440.46, ALogP 5.39, HBA 5, HBD 4, PSA 107.89, QED 0.3
Compound (SMILES): O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: WMBWREPUVVBILR-NQIIRXRSSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Inhibition of human alpha-synuclein filament formation expressed in Escherichia coli BL21(DE3) cells incubated for 72 hrs by thioflavin S based fluorescence assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 458.38, ALogP 2.23, HBA 11, HBD 8, PSA 197.37, QED 0.21
Compound (SMILES): N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
InChIKey: AUYYCJSJGJYCDS-LBPRGKRZSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at human THRbeta transfected in Huh7 cells co-transfected with luciferase reporter plasmid assessed as reduction in luciferase activity incubated for 16 hrs by Steady-Glo luciferase assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 650.98, ALogP 3.95, HBA 4, HBD 3, PSA 92.78, QED 0.43
Compound (SMILES): CN1CCCCC1Cn1cc(C(=O)c2cc([N+](=O)[O-])ccc2I)c2ccccc21
InChIKey: ZUHIXXCLLBMBDW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 1038 nM (pChEMBL 5.980000019073486)
Descriptors: MW 503.34, ALogP 4.87, HBA 5, HBD 0, PSA 68.38, QED 0.22
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCN3CCOCC3)c3ccccc23)C1(C)C
InChIKey: ZCFHOMLAFTWDFM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP production
Measurement: EC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 354.49, ALogP 3.84, HBA 4, HBD 0, PSA 34.47, QED 0.77
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: YYQUWEHEBOMRPH-NYUBLWNDSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha5beta1 integrin-mediated cell adhesion in human K562 cells on fibronectin coated plate after 30 mins
Measurement: IC50 = 34700 nM (pChEMBL 4.460000038146973)
Descriptors: MW 574.64, ALogP -2.52, HBA 7, HBD 8, PSA 247.2, QED 0.09
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibronectin binding to recombinant human alphaV-beta6 integrin
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 588.67, ALogP -1.97, HBA 7, HBD 8, PSA 235.91, QED 0.09
Compound (SMILES): COC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccc(S(C)(=O)=O)cc1
InChIKey: WNTHBRVKPVTIQB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 alpha1 using GST-tagged ATF2 as substrate and [gamma33P]ATP incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 526.41, ALogP 4.67, HBA 6, HBD 0, PSA 82.44, QED 0.35
Compound (SMILES): N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
InChIKey: RWSXRVCMGQZWBV-WDSKDSINSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.33, ALogP -2.21, HBA 6, HBD 6, PSA 158.82, QED 0.26
Compound (SMILES): COc1ccc2c3c([nH]c2c1)[C@H](C=C(C)C)N1C(=O)[C@@H]2CCCN2C(=O)[C@@H]1C3
InChIKey: DBEYVIGIPJSTOR-FHWLQOOXSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin)
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 379.46, ALogP 2.94, HBA 3, HBD 1, PSA 65.64, QED 0.82
Compound (SMILES): COC1=C(OC)C(=O)c2ccccc2C1=O
InChIKey: ZEGDFCCYTFPECB-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 218.21, ALogP 1.57, HBA 4, HBD 0, PSA 52.6, QED 0.76
Compound (SMILES): O=C(Nc1ccccc1O)c1ccc(Oc2cccc(C(=O)Nc3ccccc3O)c2)cc1
InChIKey: ARMUMDQSBHKWPS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition Assay: The compounds were tested for inhibition of metabolic enzymes CYP1A2, CYP2C9, CYP2C19, CYP2D6, and CYP3A4.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 440.46, ALogP 5.39, HBA 5, HBD 4, PSA 107.89, QED 0.3
Compound (SMILES): O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: WMBWREPUVVBILR-NQIIRXRSSA-N
Target: MUS81-ECE1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42892
Assay: Inhibition of human GST-tagged MUS81-ECE1 expressed in Escherichia coli BL21(DE3)Rosetta2 cells incubated for 15 mins by FRET based assay
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 458.38, ALogP 2.23, HBA 11, HBD 8, PSA 197.37, QED 0.21
Compound (SMILES): N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
InChIKey: AUYYCJSJGJYCDS-LBPRGKRZSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 650.98, ALogP 3.95, HBA 4, HBD 3, PSA 92.78, QED 0.43
Compound (SMILES): CN1CCCCC1Cn1cc(C(=O)c2cc([N+](=O)[O-])ccc2I)c2ccccc21
InChIKey: ZUHIXXCLLBMBDW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 503.34, ALogP 4.87, HBA 5, HBD 0, PSA 68.38, QED 0.22
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCN3CCOCC3)c3ccccc23)C1(C)C
InChIKey: ZCFHOMLAFTWDFM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat CB1 receptor assessed as inhibition of forskolin-induced cAMP production by cell based assay
Measurement: EC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 354.49, ALogP 3.84, HBA 4, HBD 0, PSA 34.47, QED 0.77
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: YYQUWEHEBOMRPH-NYUBLWNDSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from human integrin alpha5beta3 expressed in human A549 cells by binding assay
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 574.64, ALogP -2.52, HBA 7, HBD 8, PSA 247.2, QED 0.09
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of vitronectin binding to recombinant human alphaV-beta5 integrin
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 588.67, ALogP -1.97, HBA 7, HBD 8, PSA 235.91, QED 0.09
Compound (SMILES): N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
InChIKey: RWSXRVCMGQZWBV-WDSKDSINSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.33, ALogP -2.21, HBA 6, HBD 6, PSA 158.82, QED 0.26
Compound (SMILES): COC1=C(OC)C(=O)c2ccccc2C1=O
InChIKey: ZEGDFCCYTFPECB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometry Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF cells. (Class of assay: confirmatory) 
Measurement: Potency = 14689.2 nM (pChEMBL 4.829999923706055)
Descriptors: MW 218.21, ALogP 1.57, HBA 4, HBD 0, PSA 52.6, QED 0.76
Compound (SMILES): O=C(Nc1ccccc1O)c1ccc(Oc2cccc(C(=O)Nc3ccccc3O)c2)cc1
InChIKey: ARMUMDQSBHKWPS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition Assay: The compounds were tested for inhibition of metabolic enzymes CYP1A2, CYP2C9, CYP2C19, CYP2D6, and CYP3A4.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 440.46, ALogP 5.39, HBA 5, HBD 4, PSA 107.89, QED 0.3
Compound (SMILES): O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: WMBWREPUVVBILR-NQIIRXRSSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Inhibition of recombinant human Alpha-synuclein aggregation expressed in Escherichia coli incubated for 72 hrs by ThT fluorescence assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 458.38, ALogP 2.23, HBA 11, HBD 8, PSA 197.37, QED 0.21
Compound (SMILES): N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
InChIKey: AUYYCJSJGJYCDS-LBPRGKRZSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 650.98, ALogP 3.95, HBA 4, HBD 3, PSA 92.78, QED 0.43
Compound (SMILES): CN1CCCCC1Cn1cc(C(=O)c2cc([N+](=O)[O-])ccc2I)c2ccccc21
InChIKey: ZUHIXXCLLBMBDW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 503.34, ALogP 4.87, HBA 5, HBD 0, PSA 68.38, QED 0.22
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCN3CCOCC3)c3ccccc23)C1(C)C
InChIKey: ZCFHOMLAFTWDFM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat CB2 receptor assessed as inhibition of forskolin-induced cAMP production by cell based assay
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 354.49, ALogP 3.84, HBA 4, HBD 0, PSA 34.47, QED 0.77
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: YYQUWEHEBOMRPH-NYUBLWNDSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to human integrin alphaVbeta3 measured after 4 hrs by ELISA
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 574.64, ALogP -2.52, HBA 7, HBD 8, PSA 247.2, QED 0.09
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to recombinant human alphaV-beta3 integrin
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 588.67, ALogP -1.97, HBA 7, HBD 8, PSA 235.91, QED 0.09
Compound (SMILES): N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
InChIKey: RWSXRVCMGQZWBV-WDSKDSINSA-N
Target: Glutathione S-transferase kappa 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2Q3
Assay: Affinity towards recombinant Glutathione S-transferase (GST) Enzyme.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 307.33, ALogP -2.21, HBA 6, HBD 6, PSA 158.82, QED 0.26
Compound (SMILES): COC1=C(OC)C(=O)c2ccccc2C1=O
InChIKey: ZEGDFCCYTFPECB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 218.21, ALogP 1.57, HBA 4, HBD 0, PSA 52.6, QED 0.76
Compound (SMILES): O=C(Nc1ccccc1O)c1ccc(Oc2cccc(C(=O)Nc3ccccc3O)c2)cc1
InChIKey: ARMUMDQSBHKWPS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition Assay: The compounds were tested for inhibition of metabolic enzymes CYP1A2, CYP2C9, CYP2C19, CYP2D6, and CYP3A4.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 440.46, ALogP 5.39, HBA 5, HBD 4, PSA 107.89, QED 0.3
Compound (SMILES): O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: WMBWREPUVVBILR-NQIIRXRSSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using HT-497 as substrate preincubated with compound followed by substrate addition and measured after 30 mins in the presence of ATP by ELISA analysis
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 458.38, ALogP 2.23, HBA 11, HBD 8, PSA 197.37, QED 0.21
Compound (SMILES): N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
InChIKey: AUYYCJSJGJYCDS-LBPRGKRZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Compound was evaluated for inhibition of human CNR1 in an in vitro assay with cellular components measured by membrane filtration, radioligand displacement assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 650.98, ALogP 3.95, HBA 4, HBD 3, PSA 92.78, QED 0.43
Compound (SMILES): CN1CCCCC1Cn1cc(C(=O)c2cc([N+](=O)[O-])ccc2I)c2ccccc21
InChIKey: ZUHIXXCLLBMBDW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 503.34, ALogP 4.87, HBA 5, HBD 0, PSA 68.38, QED 0.22
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCN3CCOCC3)c3ccccc23)C1(C)C
InChIKey: ZCFHOMLAFTWDFM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 354.49, ALogP 3.84, HBA 4, HBD 0, PSA 34.47, QED 0.77
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: YYQUWEHEBOMRPH-NYUBLWNDSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to integrin alphaVbeta3 in HDF pretreated for 20 mins followed by vitronectin addition measured after 40 mins by crystal violet staining based assay
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 574.64, ALogP -2.52, HBA 7, HBD 8, PSA 247.2, QED 0.09
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to recombinant human platelet glycoprotein alpha IIb beta3 integrin
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 588.67, ALogP -1.97, HBA 7, HBD 8, PSA 235.91, QED 0.09
Compound (SMILES): N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
InChIKey: RWSXRVCMGQZWBV-WDSKDSINSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.33, ALogP -2.21, HBA 6, HBD 6, PSA 158.82, QED 0.26
Compound (SMILES): COC1=C(OC)C(=O)c2ccccc2C1=O
InChIKey: ZEGDFCCYTFPECB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 218.21, ALogP 1.57, HBA 4, HBD 0, PSA 52.6, QED 0.76
Compound (SMILES): O=C(Nc1ccccc1O)c1ccc(Oc2cccc(C(=O)Nc3ccccc3O)c2)cc1
InChIKey: ARMUMDQSBHKWPS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition Assay: The compounds were tested for inhibition of metabolic enzymes CYP1A2, CYP2C9, CYP2C19, CYP2D6, and CYP3A4.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 440.46, ALogP 5.39, HBA 5, HBD 4, PSA 107.89, QED 0.3
Compound (SMILES): O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: WMBWREPUVVBILR-NQIIRXRSSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of PKMYT1 (unknown origin) incubated for 1 hr by LanthaScreen Eu kinase binding method
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 458.38, ALogP 2.23, HBA 11, HBD 8, PSA 197.37, QED 0.21
Compound (SMILES): N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
InChIKey: AUYYCJSJGJYCDS-LBPRGKRZSA-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 650.98, ALogP 3.95, HBA 4, HBD 3, PSA 92.78, QED 0.43
Compound (SMILES): CN1CCCCC1Cn1cc(C(=O)c2cc([N+](=O)[O-])ccc2I)c2ccccc21
InChIKey: ZUHIXXCLLBMBDW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 503.34, ALogP 4.87, HBA 5, HBD 0, PSA 68.38, QED 0.22
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: YYQUWEHEBOMRPH-NYUBLWNDSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to alpha2bbeta3 isolated from human HEL cells incubated for 1 hr by scintillation-proximity assay based competitive solid-phase binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 574.64, ALogP -2.52, HBA 7, HBD 8, PSA 247.2, QED 0.09
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-v/beta-6 mediated UCLAP-3 cell adhesion to fibronectin
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 588.67, ALogP -1.97, HBA 7, HBD 8, PSA 235.91, QED 0.09
Compound (SMILES): N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
InChIKey: RWSXRVCMGQZWBV-WDSKDSINSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.33, ALogP -2.21, HBA 6, HBD 6, PSA 158.82, QED 0.26
Compound (SMILES): COC1=C(OC)C(=O)c2ccccc2C1=O
InChIKey: ZEGDFCCYTFPECB-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 218.21, ALogP 1.57, HBA 4, HBD 0, PSA 52.6, QED 0.76
Compound (SMILES): N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
InChIKey: AUYYCJSJGJYCDS-LBPRGKRZSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human HTR6 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 650.98, ALogP 3.95, HBA 4, HBD 3, PSA 92.78, QED 0.43
Compound (SMILES): CN1CCCCC1Cn1cc(C(=O)c2cc([N+](=O)[O-])ccc2I)c2ccccc21
InChIKey: ZUHIXXCLLBMBDW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 503.34, ALogP 4.87, HBA 5, HBD 0, PSA 68.38, QED 0.22
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: YYQUWEHEBOMRPH-NYUBLWNDSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at alphaVbeta3 in human SK-MEL-24 cells assessed as reduction in cell adhesion to fibronectin pre-incubated for 30 mins before fibronectin and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 574.64, ALogP -2.52, HBA 7, HBD 8, PSA 247.2, QED 0.09
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of integrin alpha-v/beta-5 mediated UCLAP-3 cell adhesion on vitronectin
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 588.67, ALogP -1.97, HBA 7, HBD 8, PSA 235.91, QED 0.09
Compound (SMILES): N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
InChIKey: RWSXRVCMGQZWBV-WDSKDSINSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.33, ALogP -2.21, HBA 6, HBD 6, PSA 158.82, QED 0.26
Compound (SMILES): COC1=C(OC)C(=O)c2ccccc2C1=O
InChIKey: ZEGDFCCYTFPECB-UHFFFAOYSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 918 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 218.21, ALogP 1.57, HBA 4, HBD 0, PSA 52.6, QED 0.76
Compound (SMILES): N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
InChIKey: AUYYCJSJGJYCDS-LBPRGKRZSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human HTR7 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 650.98, ALogP 3.95, HBA 4, HBD 3, PSA 92.78, QED 0.43
Compound (SMILES): CN1CCCCC1Cn1cc(C(=O)c2cc([N+](=O)[O-])ccc2I)c2ccccc21
InChIKey: ZUHIXXCLLBMBDW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 1269 nM (pChEMBL 5.900000095367432)
Descriptors: MW 503.34, ALogP 4.87, HBA 5, HBD 0, PSA 68.38, QED 0.22
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: YYQUWEHEBOMRPH-NYUBLWNDSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Antagonist activity at alphaVbeta5 in human MCF7 cells assessed as reduction in cell adhesion to fibrinogen pre-incubated for 30 mins before fibrinogen and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 574.64, ALogP -2.52, HBA 7, HBD 8, PSA 247.2, QED 0.09
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-v/beta-3 mediated M21 cell adhesion to vitronectin with monoclonal antibody P1F6
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 588.67, ALogP -1.97, HBA 7, HBD 8, PSA 235.91, QED 0.09
Compound (SMILES): N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
InChIKey: RWSXRVCMGQZWBV-WDSKDSINSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.33, ALogP -2.21, HBA 6, HBD 6, PSA 158.82, QED 0.26
Compound (SMILES): COC1=C(OC)C(=O)c2ccccc2C1=O
InChIKey: ZEGDFCCYTFPECB-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 218.21, ALogP 1.57, HBA 4, HBD 0, PSA 52.6, QED 0.76
Compound (SMILES): N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
InChIKey: AUYYCJSJGJYCDS-LBPRGKRZSA-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 650.98, ALogP 3.95, HBA 4, HBD 3, PSA 92.78, QED 0.43
Compound (SMILES): CN1CCCCC1Cn1cc(C(=O)c2cc([N+](=O)[O-])ccc2I)c2ccccc21
InChIKey: ZUHIXXCLLBMBDW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.34, ALogP 4.87, HBA 5, HBD 0, PSA 68.38, QED 0.22
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: YYQUWEHEBOMRPH-NYUBLWNDSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at alphaVbeta6 in human HT-29 cells assessed as reduction in cell adhesion to fibronectin pre-incubated for 30 mins before fibronectin and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: IC50 = 3696 nM (pChEMBL 5.429999828338623)
Descriptors: MW 574.64, ALogP -2.52, HBA 7, HBD 8, PSA 247.2, QED 0.09
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]-echistatin from alphavbeta3 integrin receptor
Measurement: IC50 = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 588.67, ALogP -1.97, HBA 7, HBD 8, PSA 235.91, QED 0.09
Compound (SMILES): N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
InChIKey: RWSXRVCMGQZWBV-WDSKDSINSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.33, ALogP -2.21, HBA 6, HBD 6, PSA 158.82, QED 0.26
Compound (SMILES): COC1=C(OC)C(=O)c2ccccc2C1=O
InChIKey: ZEGDFCCYTFPECB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 218.21, ALogP 1.57, HBA 4, HBD 0, PSA 52.6, QED 0.76
Compound (SMILES): N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
InChIKey: AUYYCJSJGJYCDS-LBPRGKRZSA-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 650.98, ALogP 3.95, HBA 4, HBD 3, PSA 92.78, QED 0.43
Compound (SMILES): CN1CCCCC1Cn1cc(C(=O)c2cc([N+](=O)[O-])ccc2I)c2ccccc21
InChIKey: ZUHIXXCLLBMBDW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 503.34, ALogP 4.87, HBA 5, HBD 0, PSA 68.38, QED 0.22
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: YYQUWEHEBOMRPH-NYUBLWNDSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibronectin binding to human recombinant alphaVbeta3 expressed in HEK293 cells incubated for 1 hr by scintillation-proximity assay based competitive solid-phase binding assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 574.64, ALogP -2.52, HBA 7, HBD 8, PSA 247.2, QED 0.09
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Displacement of [125I]-echistatin from alpha-v-beta-5 integrin receptor
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 588.67, ALogP -1.97, HBA 7, HBD 8, PSA 235.91, QED 0.09
Compound (SMILES): N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
InChIKey: RWSXRVCMGQZWBV-WDSKDSINSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.33, ALogP -2.21, HBA 6, HBD 6, PSA 158.82, QED 0.26
Compound (SMILES): COC1=C(OC)C(=O)c2ccccc2C1=O
InChIKey: ZEGDFCCYTFPECB-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 218.21, ALogP 1.57, HBA 4, HBD 0, PSA 52.6, QED 0.76
Compound (SMILES): N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
InChIKey: AUYYCJSJGJYCDS-LBPRGKRZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 650.98, ALogP 3.95, HBA 4, HBD 3, PSA 92.78, QED 0.43
Compound (SMILES): CN1CCCCC1Cn1cc(C(=O)c2cc([N+](=O)[O-])ccc2I)c2ccccc21
InChIKey: ZUHIXXCLLBMBDW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 503.34, ALogP 4.87, HBA 5, HBD 0, PSA 68.38, QED 0.22
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: YYQUWEHEBOMRPH-NYUBLWNDSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of fibrinogen binding to alphaVbeta5 isolated form human mCf7 cells incubated for 1 hr by scintillation-proximity assay based competitive solid-phase binding assay
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 574.64, ALogP -2.52, HBA 7, HBD 8, PSA 247.2, QED 0.09
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to Integrin alpha-v-beta-3 receptor by ELISA assay
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 588.67, ALogP -1.97, HBA 7, HBD 8, PSA 235.91, QED 0.09
Compound (SMILES): N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
InChIKey: RWSXRVCMGQZWBV-WDSKDSINSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.33, ALogP -2.21, HBA 6, HBD 6, PSA 158.82, QED 0.26
Compound (SMILES): COC1=C(OC)C(=O)c2ccccc2C1=O
InChIKey: ZEGDFCCYTFPECB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 218.21, ALogP 1.57, HBA 4, HBD 0, PSA 52.6, QED 0.76
Compound (SMILES): N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
InChIKey: AUYYCJSJGJYCDS-LBPRGKRZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 650.98, ALogP 3.95, HBA 4, HBD 3, PSA 92.78, QED 0.43
Compound (SMILES): CN1CCCCC1Cn1cc(C(=O)c2cc([N+](=O)[O-])ccc2I)c2ccccc21
InChIKey: ZUHIXXCLLBMBDW-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 503.34, ALogP 4.87, HBA 5, HBD 0, PSA 68.38, QED 0.22
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: YYQUWEHEBOMRPH-NYUBLWNDSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibronectin binding to alphaVbeta6 isolated form human HT-29 cells incubated for 1 hr by scintillation-proximity assay based competitive solid-phase binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 574.64, ALogP -2.52, HBA 7, HBD 8, PSA 247.2, QED 0.09