lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(CNC(=O)CCCC/C=C\C(C)C)ccc1O
InChIKey: YKPUWZUDDOIDPM-VURMDHGXSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 305.42, ALogP 3.79, HBA 3, HBD 2, PSA 58.56, QED 0.54
Compound (SMILES): Cc1c[nH]c(/C=C2\C(=O)Nc3ccccc32)c1CCC(=O)O
InChIKey: JNDVEAXZWJIOKB-JYRVWZFOSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Insulin-like growth factor I receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.33, ALogP 2.83, HBA 2, HBD 3, PSA 82.19, QED 0.76
Compound (SMILES): CCO[C@@H](Cc1ccc(OCC=C(c2ccccc2)c2ccccc2)cc1)C(=O)O
InChIKey: VIZRKWWMIFWRJH-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity towards peroxisome proliferator activated receptor delta
Measurement: Kd = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 402.49, ALogP 5.23, HBA 3, HBD 1, PSA 55.76, QED 0.5
Compound (SMILES): COc1ccccc1CN[C@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1
InChIKey: FLNYLINBEZROPL-WUFINQPMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory concentration against tachykinin receptor 1
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 412.58, ALogP 5.08, HBA 3, HBD 1, PSA 24.5, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3ccc(Cl)cc3[C@](O)(c3ccccc3Cl)[C@@H]2C(=O)N2CCC[C@H]2C(N)=O)cc1OC
InChIKey: CEBYCSRFKCEUSW-NAYZPBBASA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 620.51, ALogP 3.3, HBA 7, HBD 2, PSA 139.47, QED 0.41
Compound (SMILES): CC(C)CC(CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ZGTPJERIIBYCFG-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of matrix metalloprotease-8
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 632.7, ALogP 5.11, HBA 5, HBD 5, PSA 163.61, QED 0.11
Compound (SMILES): OC(CCN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: HPCHCQKXJNQWHO-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from NET in rat frontal cortex membrane
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 465.59, ALogP 5.23, HBA 4, HBD 1, PSA 29.95, QED 0.44
Compound (SMILES): CCO[C@@H](Cc1ccc(OCC=C(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)cc1)C(=O)O
InChIKey: DYEWWEJMOUDCMM-QNGWXLTQSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity towards peroxisome proliferator activated receptor delta
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 554.69, ALogP 8.56, HBA 3, HBD 1, PSA 55.76, QED 0.17
Compound (SMILES): O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C/c1ccc[nH]1
InChIKey: UUKMQWDTHJLSMU-WDZFZDKYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Insulin-like growth factor I receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 255.23, ALogP 2.42, HBA 3, HBD 2, PSA 88.03, QED 0.49
Compound (SMILES): Cc1cc(C)c(/C=C2\C(=O)Nc3cccc(C)c32)[nH]1
InChIKey: ODBURYRLZZGLFM-WQLSENKSSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibitory activity against vascular endothelial growth factor receptor 2 (FLK1)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 252.32, ALogP 3.43, HBA 1, HBD 2, PSA 44.89, QED 0.75
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc(Br)cc1
InChIKey: INAOSTJXLBNFMV-LCYFTJDESA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of MAO-A in bovine brain mitochondria using serotonin as substrate preincubated for 30 mins measured after 30 mins by spectrofluorimetric analysis
Measurement: IC50 = 18270 nM (pChEMBL 4.739999771118164)
Descriptors: MW 300.16, ALogP 3.94, HBA 1, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): CCO[C@@H](Cc1ccc(OCC=C(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1)C(=O)O
InChIKey: OELGWRAGKMPJIK-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activity at human placenta PPAR delta expressed in HEK293 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 560.28, ALogP 6.75, HBA 3, HBD 1, PSA 55.76, QED 0.3
Compound (SMILES): CC(C)[C@H](NC(=O)c1cnccn1)C(=O)N[C@H](C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)C(=O)NC1CC1)C(C)(C)C
InChIKey: YBKIXZLAGGQYMQ-SSARXRJASA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against Chymotrypsin
Measurement: Ki = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 661.75, ALogP 1.38, HBA 8, HBD 4, PSA 179.56, QED 0.23
Compound (SMILES): NCC(C(N)=O)N(C(=O)C(CCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: UERCGTJUVRFNRO-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of Matrix metalloprotease-7 Matrilysin
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 746.71, ALogP 4.66, HBA 10, HBD 4, PSA 251.33, QED 0.06
Compound (SMILES): C=CC(N)CCC(=O)O
InChIKey: PJDFLNIOAUIZSL-UHFFFAOYSA-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 129.16, ALogP 0.36, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): C[C@@H]1CN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)C[C@@H](C)N1CCc1ccc(Cl)c(Cl)c1
InChIKey: YMLWABRCWIGFAK-FGZHOGPDSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at norepinephrine transporter using [3H]nisoxetine as radioligand from rat brain
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 532.51, ALogP 7.44, HBA 3, HBD 0, PSA 9.72, QED 0.28
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc(O)cc1
InChIKey: PLAOAGFXNCEZMZ-LCYFTJDESA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 237.26, ALogP 2.88, HBA 2, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): O=C1Nc2ccc(Br)cc2/C1=C/c1ccc(N2CCOCC2)cc1
InChIKey: VBZGAESQTIHMPD-BOPFTXTBSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Insulin-like growth factor I receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.26, ALogP 3.78, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C/c1ccc(N2CCOCC2)cc1
InChIKey: DVKIICSQTRTPIE-BOPFTXTBSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibitory activity against vascular endothelial growth factor receptor 2 (FLK1)
Measurement: IC50 = 4073.8 nM (pChEMBL 5.389999866485596)
Descriptors: MW 340.81, ALogP 3.67, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): Cc1cccc2c1/C(=C/c1ccc(N3CCN(C=O)CC3)cc1)C(=O)N2
InChIKey: GOJTWENDGDLCOU-AQTBWJFISA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Insulin-like growth factor I receptor
Measurement: IC50 = 67600 nM (pChEMBL 4.170000076293945)
Descriptors: MW 347.42, ALogP 2.77, HBA 3, HBD 1, PSA 52.65, QED 0.69
Compound (SMILES): CCCCCCCCSCC(=O)C(F)(F)F
InChIKey: WMQHRXUKAYSPPK-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human recombinant carboxylesterase 1 after 5 mins
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 256.33, ALogP 4.21, HBA 2, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)C(F)(F)F
InChIKey: SYQIFPOSGNRRCM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibitor affinity towards enzymes of class serine hydrolase was determined using biotin or fluorescent as radioligand (FP-biotin or FP-Rh)
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 336.48, ALogP 7.38, HBA 1, HBD 0, PSA 17.07, QED 0.27
Compound (SMILES): Cc1cccc2c1/C(=C/c1ccc(N3CCOCC3)cc1)C(=O)N2
InChIKey: KBPBXFBACWNRGQ-LGMDPLHJSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Her-2 receptor tyrosine kinase (HER-2 RTK)
Measurement: IC50 = 66600 nM (pChEMBL 4.179999828338623)
Descriptors: MW 320.39, ALogP 3.32, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): O=CN1CCN(c2ccc(/C=C3\C(=O)Nc4ccc(Br)cc43)cc2)CC1
InChIKey: BWIHZZBWTTUUMW-WQRHYEAKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibitory activity against vascular endothelial growth factor receptor 2 (FLK1)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 412.29, ALogP 3.22, HBA 3, HBD 1, PSA 52.65, QED 0.62
Compound (SMILES): O=CN1CCN(c2ccc(/C=C3\C(=O)Nc4ccccc43)cc2)CC1
InChIKey: ZNFJBJDODKHWED-AQTBWJFISA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1K autophosphorylation activity assessed as [32P] incorporation
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 333.39, ALogP 2.46, HBA 3, HBD 1, PSA 52.65, QED 0.69
Compound (SMILES): CN(C)c1ccc(/C=C2\C(=O)N(C)c3ccccc32)cc1
InChIKey: TUNFCKFZFPSXAU-VBKFSLOCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Epidermal growth factor receptor (EGF RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.36, ALogP 3.27, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CCCCCCCCCCC(=O)C(F)(F)F
InChIKey: YXTBWTOMSMZIMA-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of pig liver carboxylesterase after 5 mins
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 238.29, ALogP 4.65, HBA 1, HBD 0, PSA 17.07, QED 0.53
Compound (SMILES): CN(C)c1ccc(/C=C2\C(=O)Nc3ccccc32)cc1
InChIKey: UAKWLVYMKBWHMX-PTNGSMBKSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase by PK-Light assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 264.33, ALogP 3.25, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)N(N)C(=O)C(CCCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)c1ccc2ccccc2n1
InChIKey: NFDNOGJHVSTSMJ-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of Matrix metalloprotease-7 Matrilysin
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 730.81, ALogP 5.72, HBA 6, HBD 5, PSA 184.5, QED 0.04
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCc1ccc2ccccc2c1)CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: BVNHOVTUHKATJL-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of matrix metalloprotease-8
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 730.8, ALogP 6.85, HBA 5, HBD 5, PSA 163.61, QED 0.07
Compound (SMILES): O=C(O)c1ccnc(C(=O)O)c1
InChIKey: MJIVRKPEXXHNJT-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of human recombinant HIF PHD3
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 167.12, ALogP 0.48, HBA 3, HBD 2, PSA 87.49, QED 0.67
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1
InChIKey: FFYFBFASQTXZRA-HUNVPQJGSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against Chymotrypsin
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 703.89, ALogP 3.12, HBA 8, HBD 4, PSA 179.56, QED 0.22
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)(C)C)C(=O)C(=O)NC(C)CC
InChIKey: VDTVFWIEFFGHNK-JJWLOOSDSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against Chymotrypsin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 655.84, ALogP 2.16, HBA 8, HBD 4, PSA 179.56, QED 0.22
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)N(N)C(=O)C(CCCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)c1cc2c(Cl)cc(Cl)cc2[nH]1
InChIKey: RIOJMNDNYHZZFM-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of Matrix metalloprotease-7 Matrilysin
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 787.69, ALogP 6.96, HBA 5, HBD 6, PSA 187.4, QED 0.03
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)N(N)C(=O)C(CCCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)c1cc2ccccc2[nH]1
InChIKey: RFNUTMXSNZMOSL-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of Matrix metalloprotease-7 Matrilysin
Measurement: Ki = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 718.8, ALogP 5.66, HBA 5, HBD 6, PSA 187.4, QED 0.03
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIKey: KOKNYEMMHABSGG-RKISWGBFSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against Chymotrypsin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 639.8, ALogP 1.52, HBA 8, HBD 4, PSA 179.56, QED 0.23
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccc2ccccc2c1)CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: XYZHDRSTLPUTBX-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of matrix metalloprotease-8
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 716.78, ALogP 6.46, HBA 5, HBD 5, PSA 163.61, QED 0.08
Compound (SMILES): CCCCCC(=O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O
InChIKey: YGJTUEISKATQSM-USWFWKISSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human leukocyte 5-lipoxygenase by UV-visible spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.46, ALogP 5.4, HBA 2, HBD 1, PSA 54.37, QED 0.2
Compound (SMILES): Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIKey: XOGPDSATLSAZEK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 223.23, ALogP 2.04, HBA 3, HBD 1, PSA 60.16, QED 0.59
Compound (SMILES): COc1ccc(OC)c(C(O)CN)c1
InChIKey: VFRCNXKYZVQYLX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02824
Assay: Agonist activity at alpha1A adrenoreceptor in Oryctolagus cuniculus (rabbit) urethra
Measurement: EC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 197.23, ALogP 0.7, HBA 4, HBD 2, PSA 64.71, QED 0.75
Compound (SMILES): Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1
InChIKey: ZBPLOVFIXSTCRZ-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Compound was evaluated for inhibition of human ABCB11 in an in vitro assay with cellular components measured by filtration, liquid scintillation counting
Measurement: AC50 = 87999.5 nM (pChEMBL 4.059999942779541)
Descriptors: MW 334.17, ALogP 2.89, HBA 3, HBD 2, PSA 80.39, QED 0.67
Compound (SMILES): Clc1ccc2nsnc2c1NC1=NCCN1
InChIKey: XFYDIVBRZNQMJC-UHFFFAOYSA-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 253.72, ALogP 1.72, HBA 6, HBD 2, PSA 62.2, QED 0.81
Compound (SMILES): Nc1c2c(nc3ccccc13)-c1ccccc1CC2
InChIKey: FRXXZKCFLLWYIW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of neuronal uptake of 5 - Hydroxytryptamine in rat brain homogenate
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 246.31, ALogP 3.58, HBA 2, HBD 1, PSA 38.91, QED 0.66
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccccc32)c1C
InChIKey: PMUJUSJUVIXDQC-LCYFTJDESA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 310.35, ALogP 3.3, HBA 3, HBD 2, PSA 71.19, QED 0.67
Compound (SMILES): COc1ccc(C(=O)Nc2cc(OC)cc(OC)c2)cc1
InChIKey: FTFBZINSKZOBTC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 287.31, ALogP 2.96, HBA 4, HBD 1, PSA 56.79, QED 0.92
Compound (SMILES): O=C1C=C(O)C(=O)C(c2c[nH]c3ccccc23)=C1O
InChIKey: HYBLGZIQQPUWDZ-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory concentration of compound against mutant F475A of Cdc25B phosphatase was determined
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 255.23, ALogP 2.03, HBA 4, HBD 3, PSA 90.39, QED 0.68
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C
InChIKey: AVDLWYHBABSSHC-CHWSQXEVSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of Matrix metalloprotease-7
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.44, ALogP 1.26, HBA 4, HBD 2, PSA 89.95, QED 0.38
Compound (SMILES): CC(C)=CCc1cccc2c(C3=C(O)C(O)=CC(=O)C3=O)c[nH]c12
InChIKey: PULUMVXLEZQBGO-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory concentration of compound against mutant E474Q of Cell division cycle 25B was determined
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 323.35, ALogP 3.54, HBA 4, HBD 3, PSA 90.39, QED 0.46
Compound (SMILES): Cc1ccc2c(c1)/C(=C/c1[nH]c(C)cc1C)C(=O)N2
InChIKey: KRYNNRXFWOEDRQ-JYRVWZFOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibitory activity against vascular endothelial growth factor receptor 2 (FLK1)
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 252.32, ALogP 3.43, HBA 1, HBD 2, PSA 44.89, QED 0.75
Compound (SMILES): N#Cc1cc2c(OCC(O)CN3CCN(C(c4ccccc4)c4ccccc4)CC3)cccc2[nH]1
InChIKey: BYBYHCOEAFHGJL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 466.59, ALogP 4.19, HBA 5, HBD 2, PSA 75.52, QED 0.41
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)NCC1(c2ccccn2)CCCCC1
InChIKey: AFDXUTWMFMAQJO-PMERELPUSA-N
Target: G-protein coupled receptor 65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYL9
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR65
Measurement: IC50 = 2250.97 nM (pChEMBL 5.650000095367432)
Descriptors: MW 554.65, ALogP 5.61, HBA 5, HBD 4, PSA 142.05, QED 0.16
Compound (SMILES): CC(C)NC(=O)c1cc(F)ccc1O
InChIKey: OQHZTWFYOJLOMH-UHFFFAOYSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: The compound was evaluated for its binding affinity against mutant H85N scytalone dehydratase
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 197.21, ALogP 1.67, HBA 2, HBD 2, PSA 49.33, QED 0.76
Compound (SMILES): Cc1ccc(/C=C2/C(=O)Nc3ccccc32)o1
InChIKey: DWJWWZSAYOTJGO-XYOKQWHBSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to DYRK1A (unknown origin) assessed as inhibition constant by ADP hunter plus assay
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 225.25, ALogP 3.08, HBA 2, HBD 1, PSA 42.24, QED 0.76
Compound (SMILES): C/C(=C/c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: FOIVPCKZDPCJJY-PEZBUJJGSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity for baculovirus-expressed Retinoic acid receptor RAR gamma
Measurement: Kd = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 348.49, ALogP 6.29, HBA 1, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): Cc1cccc2c1/C(=C/c1ccc[nH]1)C(=O)N2
InChIKey: IUMPCHAHZBLTKY-FLIBITNWSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 mediated cAKT2 phosphorylation by AKT2 activation assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 224.26, ALogP 2.82, HBA 1, HBD 2, PSA 44.89, QED 0.72
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc[nH]1
InChIKey: SEZFNTZQMWJIAI-FLIBITNWSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK by ELISA-based kinase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 210.24, ALogP 2.51, HBA 1, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): CC(C)c1cc(/C=C2\C(=O)Nc3ccccc32)cc(C(C)C)c1O
InChIKey: UGWOQEABVJFWIV-WQRHYEAKSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Insulin-like growth factor I receptor
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 321.42, ALogP 5.13, HBA 2, HBD 2, PSA 49.33, QED 0.77
Compound (SMILES): COc1cc(CNC(=O)CCCC/C=C\C(C)C)ccc1O
InChIKey: YKPUWZUDDOIDPM-VURMDHGXSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 305.42, ALogP 3.79, HBA 3, HBD 2, PSA 58.56, QED 0.54
Compound (SMILES): Cc1c[nH]c(/C=C2\C(=O)Nc3ccccc32)c1CCC(=O)O
InChIKey: JNDVEAXZWJIOKB-JYRVWZFOSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Evaluated for inhibitory activity towards p60 c-Src tyrosine kinase
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 296.33, ALogP 2.83, HBA 2, HBD 3, PSA 82.19, QED 0.76
Compound (SMILES): COc1ccccc1CN[C@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1
InChIKey: FLNYLINBEZROPL-WUFINQPMSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibitory concentration against tachykinin receptor 2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.58, ALogP 5.08, HBA 3, HBD 1, PSA 24.5, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3ccc(Cl)cc3[C@](O)(c3ccccc3Cl)[C@@H]2C(=O)N2CCC[C@H]2C(N)=O)cc1OC
InChIKey: CEBYCSRFKCEUSW-NAYZPBBASA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 620.51, ALogP 3.3, HBA 7, HBD 2, PSA 139.47, QED 0.41
Compound (SMILES): OC(CCN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: HPCHCQKXJNQWHO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in rat striatum membrane
Measurement: Ki = 3.45 nM (pChEMBL 8.460000038146973)
Descriptors: MW 465.59, ALogP 5.23, HBA 4, HBD 1, PSA 29.95, QED 0.44
Compound (SMILES): NCC(C(N)=O)N(C(=O)C(CCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: UERCGTJUVRFNRO-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of matrix metalloprotease-8
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 746.71, ALogP 4.66, HBA 10, HBD 4, PSA 251.33, QED 0.06
Compound (SMILES): C=CC(N)CCC(=O)O
InChIKey: PJDFLNIOAUIZSL-UHFFFAOYSA-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 129.16, ALogP 0.36, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc(O)cc1
InChIKey: PLAOAGFXNCEZMZ-LCYFTJDESA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of N-terminal GST-tagged human PLK4 (1 to 391 amino acids) expressed in Escherichia coli using TMB as substrate after 30 mins by indirect ELISA assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 237.26, ALogP 2.88, HBA 2, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): Cc1cccc2c1/C(=C/c1ccc(N3CCN(C=O)CC3)cc1)C(=O)N2
InChIKey: GOJTWENDGDLCOU-AQTBWJFISA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human recombinant His-tagged RET expressed in Sf9 insect cells
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 347.42, ALogP 2.77, HBA 3, HBD 1, PSA 52.65, QED 0.69
Compound (SMILES): CCCCCCCCSCC(=O)C(F)(F)F
InChIKey: WMQHRXUKAYSPPK-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human recombinant carboxylesterase 1 after 15 mins
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 256.33, ALogP 4.21, HBA 2, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): Cc1cccc2c1/C(=C/c1ccc(N3CCOCC3)cc1)C(=O)N2
InChIKey: KBPBXFBACWNRGQ-LGMDPLHJSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Insulin-like growth factor I receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.39, ALogP 3.32, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): O=CN1CCN(c2ccc(/C=C3\C(=O)Nc4ccccc43)cc2)CC1
InChIKey: ZNFJBJDODKHWED-AQTBWJFISA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P16092
Assay: Inhibition of acidic FGF-stimulated FGFR1 tyrosine autophosphorylation in mouse NIH/3T3 cells by immunoblotting
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 333.39, ALogP 2.46, HBA 3, HBD 1, PSA 52.65, QED 0.69
Compound (SMILES): CN(C)c1ccc(/C=C2\C(=O)N(C)c3ccccc32)cc1
InChIKey: TUNFCKFZFPSXAU-VBKFSLOCSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Her-2 receptor tyrosine kinase (HER-2 RTK)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.36, ALogP 3.27, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CCCCCCCCCCC(=O)C(F)(F)F
InChIKey: YXTBWTOMSMZIMA-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of pig liver carboxylesterase after 15 mins
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 238.29, ALogP 4.65, HBA 1, HBD 0, PSA 17.07, QED 0.53
Compound (SMILES): CN(C)c1ccc(/C=C2\C(=O)Nc3ccccc32)cc1
InChIKey: UAKWLVYMKBWHMX-PTNGSMBKSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 264.33, ALogP 3.25, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)N(N)C(=O)C(CCCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)c1ccc2ccccc2n1
InChIKey: NFDNOGJHVSTSMJ-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of matrix metalloprotease-8
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 730.81, ALogP 5.72, HBA 6, HBD 5, PSA 184.5, QED 0.04
Compound (SMILES): O=C(O)c1ccnc(C(=O)O)c1
InChIKey: MJIVRKPEXXHNJT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human JMJD2A by FDH coupled assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 167.12, ALogP 0.48, HBA 3, HBD 2, PSA 87.49, QED 0.67
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)N(N)C(=O)C(CCCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)c1cc2c(Cl)cc(Cl)cc2[nH]1
InChIKey: RIOJMNDNYHZZFM-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of matrix metalloprotease-8
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 787.69, ALogP 6.96, HBA 5, HBD 6, PSA 187.4, QED 0.03
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)N(N)C(=O)C(CCCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)c1cc2ccccc2[nH]1
InChIKey: RFNUTMXSNZMOSL-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of matrix metalloprotease-8
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 718.8, ALogP 5.66, HBA 5, HBD 6, PSA 187.4, QED 0.03
Compound (SMILES): Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIKey: XOGPDSATLSAZEK-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 223.23, ALogP 2.04, HBA 3, HBD 1, PSA 60.16, QED 0.59
Compound (SMILES): COc1ccc(OC)c(C(O)CN)c1
InChIKey: VFRCNXKYZVQYLX-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: In vitro binding affinity towards alpha-2A adrenergic receptor of human clone in radioligand binding assay
Measurement: Ki = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 197.23, ALogP 0.7, HBA 4, HBD 2, PSA 64.71, QED 0.75
Compound (SMILES): Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1
InChIKey: ZBPLOVFIXSTCRZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 334.17, ALogP 2.89, HBA 3, HBD 2, PSA 80.39, QED 0.67
Compound (SMILES): Clc1ccc2nsnc2c1NC1=NCCN1
InChIKey: XFYDIVBRZNQMJC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 253.72, ALogP 1.72, HBA 6, HBD 2, PSA 62.2, QED 0.81
Compound (SMILES): Nc1c2c(nc3ccccc13)-c1ccccc1CC2
InChIKey: FRXXZKCFLLWYIW-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of neuronal uptake of Noradrenaline in rat brain homogenate
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 246.31, ALogP 3.58, HBA 2, HBD 1, PSA 38.91, QED 0.66
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccccc32)c1C
InChIKey: PMUJUSJUVIXDQC-LCYFTJDESA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by ELISA-based kinase assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 310.35, ALogP 3.3, HBA 3, HBD 2, PSA 71.19, QED 0.67
Compound (SMILES): COc1ccc(C(=O)Nc2cc(OC)cc(OC)c2)cc1
InChIKey: FTFBZINSKZOBTC-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 287.31, ALogP 2.96, HBA 4, HBD 1, PSA 56.79, QED 0.92
Compound (SMILES): O=C1C=C(O)C(=O)C(c2c[nH]c3ccccc23)=C1O
InChIKey: HYBLGZIQQPUWDZ-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory concentration of compound against mutant R482L of Cdc25B phosphatase was determined
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 255.23, ALogP 2.03, HBA 4, HBD 3, PSA 90.39, QED 0.68
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C
InChIKey: AVDLWYHBABSSHC-CHWSQXEVSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: The compound was evaluated in vitro for the inhibition of Neutral endopeptidase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 329.44, ALogP 1.26, HBA 4, HBD 2, PSA 89.95, QED 0.38
Compound (SMILES): CC(C)=CCc1cccc2c(C3=C(O)C(O)=CC(=O)C3=O)c[nH]c12
InChIKey: PULUMVXLEZQBGO-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory concentration of compound against mutant F475A of Cell division cycle 25B was determined
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 323.35, ALogP 3.54, HBA 4, HBD 3, PSA 90.39, QED 0.46
Compound (SMILES): N#Cc1cc2c(OCC(O)CN3CCN(C(c4ccccc4)c4ccccc4)CC3)cccc2[nH]1
InChIKey: BYBYHCOEAFHGJL-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 466.59, ALogP 4.19, HBA 5, HBD 2, PSA 75.52, QED 0.41
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc[nH]1
InChIKey: SEZFNTZQMWJIAI-FLIBITNWSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human recombinant His-tagged RET expressed in Sf9 insect cells
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 210.24, ALogP 2.51, HBA 1, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): COc1cc(CNC(=O)CCCC/C=C\C(C)C)ccc1O
InChIKey: YKPUWZUDDOIDPM-VURMDHGXSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 305.42, ALogP 3.79, HBA 3, HBD 2, PSA 58.56, QED 0.54
Compound (SMILES): Cc1c[nH]c(/C=C2\C(=O)Nc3ccccc32)c1CCC(=O)O
InChIKey: JNDVEAXZWJIOKB-JYRVWZFOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against Vascular endothelial growth factor receptor 2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 296.33, ALogP 2.83, HBA 2, HBD 3, PSA 82.19, QED 0.76
Compound (SMILES): COc1ccccc1CN[C@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1
InChIKey: FLNYLINBEZROPL-WUFINQPMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity at His6-tagged NK1 receptor (unknown origin) expressed in CHO cells assessed as inhibition of substance-P-induced IP1 accumulation preincubated for 10 mins followed by substance-P addition measured after 30 mins by HTRF-FRET assay
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 412.58, ALogP 5.08, HBA 3, HBD 1, PSA 24.5, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3ccc(Cl)cc3[C@](O)(c3ccccc3Cl)[C@@H]2C(=O)N2CCC[C@H]2C(N)=O)cc1OC
InChIKey: CEBYCSRFKCEUSW-NAYZPBBASA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 620.51, ALogP 3.3, HBA 7, HBD 2, PSA 139.47, QED 0.41
Compound (SMILES): C=CC(N)CCC(=O)O
InChIKey: PJDFLNIOAUIZSL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 19499.8 nM (pChEMBL 4.710000038146973)
Descriptors: MW 129.16, ALogP 0.36, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): CCCCCCCCSCC(=O)C(F)(F)F
InChIKey: WMQHRXUKAYSPPK-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human recombinant carboxylesterase 2 after 5 mins
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 256.33, ALogP 4.21, HBA 2, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): O=CN1CCN(c2ccc(/C=C3\C(=O)Nc4ccccc43)cc2)CC1
InChIKey: ZNFJBJDODKHWED-AQTBWJFISA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human recombinant His-tagged RET expressed in Sf9 insect cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 333.39, ALogP 2.46, HBA 3, HBD 1, PSA 52.65, QED 0.69
Compound (SMILES): CN(C)c1ccc(/C=C2\C(=O)N(C)c3ccccc32)cc1
InChIKey: TUNFCKFZFPSXAU-VBKFSLOCSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Insulin-like growth factor I receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.36, ALogP 3.27, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CCCCCCCCCCC(=O)C(F)(F)F
InChIKey: YXTBWTOMSMZIMA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH after 5 mins
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 238.29, ALogP 4.65, HBA 1, HBD 0, PSA 17.07, QED 0.53
Compound (SMILES): CN(C)c1ccc(/C=C2\C(=O)Nc3ccccc32)cc1
InChIKey: UAKWLVYMKBWHMX-PTNGSMBKSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase by Easy lite assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 264.33, ALogP 3.25, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): O=C(O)c1ccnc(C(=O)O)c1
InChIKey: MJIVRKPEXXHNJT-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of human recombinant PHD1 expressed in Sf9 cells by time-resolved fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 167.12, ALogP 0.48, HBA 3, HBD 2, PSA 87.49, QED 0.67
Compound (SMILES): Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIKey: XOGPDSATLSAZEK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 223.23, ALogP 2.04, HBA 3, HBD 1, PSA 60.16, QED 0.59
Compound (SMILES): COc1ccc(OC)c(C(O)CN)c1
InChIKey: VFRCNXKYZVQYLX-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19328
Assay: In vitro binding affinity towards alpha-2B adrenergic receptor of rat neonatal lung in radioligand binding assay
Measurement: Ki = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 197.23, ALogP 0.7, HBA 4, HBD 2, PSA 64.71, QED 0.75
Compound (SMILES): Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1
InChIKey: ZBPLOVFIXSTCRZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 334.17, ALogP 2.89, HBA 3, HBD 2, PSA 80.39, QED 0.67
Compound (SMILES): Clc1ccc2nsnc2c1NC1=NCCN1
InChIKey: XFYDIVBRZNQMJC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 253.72, ALogP 1.72, HBA 6, HBD 2, PSA 62.2, QED 0.81
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccccc32)c1C
InChIKey: PMUJUSJUVIXDQC-LCYFTJDESA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL by ELISA-based kinase assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 310.35, ALogP 3.3, HBA 3, HBD 2, PSA 71.19, QED 0.67
Compound (SMILES): COc1ccc(C(=O)Nc2cc(OC)cc(OC)c2)cc1
InChIKey: FTFBZINSKZOBTC-UHFFFAOYSA-N
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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 287.31, ALogP 2.96, HBA 4, HBD 1, PSA 56.79, QED 0.92
Compound (SMILES): O=C1C=C(O)C(=O)C(c2c[nH]c3ccccc23)=C1O
InChIKey: HYBLGZIQQPUWDZ-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory concentration of compound against truncated mutant of Cdc25B phosphatase was determined
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 255.23, ALogP 2.03, HBA 4, HBD 3, PSA 90.39, QED 0.68
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C
InChIKey: AVDLWYHBABSSHC-CHWSQXEVSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Compound was tested for its inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.44, ALogP 1.26, HBA 4, HBD 2, PSA 89.95, QED 0.38
Compound (SMILES): CC(C)=CCc1cccc2c(C3=C(O)C(O)=CC(=O)C3=O)c[nH]c12
InChIKey: PULUMVXLEZQBGO-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory concentration of compound against mutant E478Q of Cell division cycle 25B was determined
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 323.35, ALogP 3.54, HBA 4, HBD 3, PSA 90.39, QED 0.46
Compound (SMILES): N#Cc1cc2c(OCC(O)CN3CCN(C(c4ccccc4)c4ccccc4)CC3)cccc2[nH]1
InChIKey: BYBYHCOEAFHGJL-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 466.59, ALogP 4.19, HBA 5, HBD 2, PSA 75.52, QED 0.41
Compound (SMILES): CC(C)NC(=O)c1cc(F)ccc1O
InChIKey: OQHZTWFYOJLOMH-UHFFFAOYSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: The compound was evaluated for its binding affinity against mutant H110N scytalone dehydratase
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 197.21, ALogP 1.67, HBA 2, HBD 2, PSA 49.33, QED 0.76
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc[nH]1
InChIKey: SEZFNTZQMWJIAI-FLIBITNWSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of human TLK2 preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by hotspot assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 210.24, ALogP 2.51, HBA 1, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): COc1cc(CNC(=O)CCCC/C=C\C(C)C)ccc1O
InChIKey: YKPUWZUDDOIDPM-VURMDHGXSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 305.42, ALogP 3.79, HBA 3, HBD 2, PSA 58.56, QED 0.54
Compound (SMILES): Cc1c[nH]c(/C=C2\C(=O)Nc3ccccc32)c1CCC(=O)O
InChIKey: JNDVEAXZWJIOKB-JYRVWZFOSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against Fibroblast growth factor receptor 1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 296.33, ALogP 2.83, HBA 2, HBD 3, PSA 82.19, QED 0.76
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3ccc(Cl)cc3[C@](O)(c3ccccc3Cl)[C@@H]2C(=O)N2CCC[C@H]2C(N)=O)cc1OC
InChIKey: CEBYCSRFKCEUSW-NAYZPBBASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 620.51, ALogP 3.3, HBA 7, HBD 2, PSA 139.47, QED 0.41
Compound (SMILES): C=CC(N)CCC(=O)O
InChIKey: PJDFLNIOAUIZSL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 129.16, ALogP 0.36, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): CCCCCCCCSCC(=O)C(F)(F)F
InChIKey: WMQHRXUKAYSPPK-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human recombinant carboxylesterase 2 after 15 mins
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 256.33, ALogP 4.21, HBA 2, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): O=CN1CCN(c2ccc(/C=C3\C(=O)Nc4ccccc43)cc2)CC1
InChIKey: ZNFJBJDODKHWED-AQTBWJFISA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibitory activity against vascular endothelial growth factor receptor 2 (FLK1)
Measurement: IC50 = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 333.39, ALogP 2.46, HBA 3, HBD 1, PSA 52.65, QED 0.69