lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)Nc1nc(-c2ccccc2)c(-c2nc3ccccc3c(=O)n2-c2ccccc2)s1
InChIKey: WHFYSZHRYWYKJC-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP1 expressed in HEK293 cells assessed as inhibition of PMA-induced transcriptional activation treated 24 hrs before PMA challenge by luciferase reporter gene assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 468.54, ALogP 5.74, HBA 7, HBD 1, PSA 86.11, QED 0.36
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4c(C(=O)NC6CC6)ncn4-5)CC3)cccc2n1
InChIKey: BSRXZCMRRHEYBS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity against human recombinant 5HT1A receptor expressed in HEK293 cells assessed as inhibition of 5HT-induced [35S]GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 508.63, ALogP 3.88, HBA 7, HBD 1, PSA 75.52, QED 0.43
Compound (SMILES): CC(=O)c1c(O)cc(O)c(C/C=C(\C)CCC=C(C)C)c1O
InChIKey: RCOXTTLIGHDQHU-XYOKQWHBSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX in human peripheral blood mononuclear leukocytes assessed as inhibition of calymycin A23187-stimulated LTB4 production preincubated for 15 mins before stimulation measured after 15 mins by enzyme immunoassay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 304.39, ALogP 4.24, HBA 4, HBD 3, PSA 77.76, QED 0.54
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC.Cl
InChIKey: HLYFDKZWVIBYKL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): CC(=O)Nc1ccc(Nc2ncc([N+](=O)[O-])c(Nc3ccccc3C(=O)c3ccccc3)n2)cc1
InChIKey: LOMJSEHTDFISSP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant polo-like kinase 1 activity by SDS-PAGE
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 468.47, ALogP 5.06, HBA 8, HBD 3, PSA 139.15, QED 0.19
Compound (SMILES): COC(=O)c1cccc(NC(=O)Nc2ccc(-c3c(C)sc4ncnc(N)c34)cc2)c1
InChIKey: JAUMZCPURODLNC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 433.49, ALogP 4.68, HBA 7, HBD 3, PSA 119.23, QED 0.4
Compound (SMILES): CCC(C)n1nc(-c2ccc(C)c(O)c2)c2c(N)ncnc21
InChIKey: YKDLGDBIORZVLP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 297.36, ALogP 3.06, HBA 6, HBD 2, PSA 89.85, QED 0.78
Compound (SMILES): CC(C)n1nc(-c2cccc(O)c2F)c2c(N)ncnc21
InChIKey: RXNGGTYNZUEFOM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 287.3, ALogP 2.5, HBA 6, HBD 2, PSA 89.85, QED 0.76
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(O)c1F)nn2C1CCCC1
InChIKey: CHPHDLQQSCKHOK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 313.34, ALogP 3.04, HBA 6, HBD 2, PSA 89.85, QED 0.76
Compound (SMILES): COc1cc(-c2nn(C(C)C)c3ncnc(N)c23)ccc1O
InChIKey: BZYKWEQWEPHEQZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 299.33, ALogP 2.37, HBA 7, HBD 2, PSA 99.08, QED 0.77
Compound (SMILES): CCn1nc(-c2ccc(OC)c(O)c2)c2c(N)ncnc21
InChIKey: QOYOSSAKTDDRJV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 285.31, ALogP 1.81, HBA 7, HBD 2, PSA 99.08, QED 0.76
Compound (SMILES): COc1ccc(-c2nn(C(C)C)c3ncnc(N)c23)cc1O
InChIKey: KUUKOPMICNKRGE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 299.33, ALogP 2.37, HBA 7, HBD 2, PSA 99.08, QED 0.77
Compound (SMILES): CC(C)n1nc(-c2cccc(C(=O)NC3=NCCS3)c2)c2c(N)ncnc21
InChIKey: WGYPOAXANMFHMT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 381.47, ALogP 2.49, HBA 8, HBD 2, PSA 111.08, QED 0.72
Compound (SMILES): Nc1ncnc2[nH]nc(-c3ccc(NC(=O)c4ccc(-c5ccccc5)cc4)cc3)c12
InChIKey: UTSMKWBXJSXTKR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 406.45, ALogP 4.52, HBA 5, HBD 3, PSA 109.58, QED 0.41
Compound (SMILES): Cn1nc(-c2ccc3occc(=O)c3c2)c2c(N)ncnc21
InChIKey: IXPOSFVTGQUOAI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 293.29, ALogP 1.72, HBA 7, HBD 1, PSA 99.83, QED 0.57
Compound (SMILES): CC(C)n1nc(-c2ccc3occc(=O)c3c2)c2c(N)ncnc21
InChIKey: YRJGEWAWXXEJNX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 321.34, ALogP 2.76, HBA 7, HBD 1, PSA 99.83, QED 0.61
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3occc(=O)c3c1)nn2C1CCCC1
InChIKey: HFBMCRRHMRLGSA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 347.38, ALogP 3.3, HBA 7, HBD 1, PSA 99.83, QED 0.6
Compound (SMILES): O=C(O)c1ccc(C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2F)SCc2ccc(Br)cc2)cc1
InChIKey: ZJPGWXHXODGVOC-CIAFOILYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 516.34, ALogP 6.35, HBA 5, HBD 1, PSA 97.51, QED 0.16
Compound (SMILES): O=C(O)c1ccc(C(=O)/C(=C\c2ccc([N+](=O)[O-])c(F)c2)SCc2ccc(Br)cc2)cc1
InChIKey: FIQGSMLCAHEYSC-CIAFOILYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 516.34, ALogP 6.35, HBA 5, HBD 1, PSA 97.51, QED 0.16
Compound (SMILES): N#CCc1ccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)cc1
InChIKey: YRRRHSNOXWKVDL-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13873
Assay: Inhibition of BMPR2 (unknown origin) assessed as dissociation constant by ITC assay
Measurement: Kd = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 331.38, ALogP 3.63, HBA 6, HBD 3, PSA 102.31, QED 0.64
Compound (SMILES): C[C@@H](N)C12CC3CC(CC(C3)C1)C2
InChIKey: UBCHPRBFMUDMNC-AAWJQDODSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Binding affinity to Influenza A virus A/Udorn/72 wild-type M2 proton channel expressed in Xenopus laevis oocytes at pH 5.5 by two-electrode voltage clamp assay
Measurement: Kd = 3200 nM (pChEMBL 5.5)
Descriptors: MW 179.31, ALogP 2.55, HBA 1, HBD 1, PSA 26.02, QED 0.66
Compound (SMILES): O=C1Nc2nc(N[C@H]3CC[C@H](O)CC3)ncc2CN1c1ccccc1Cl
InChIKey: NSHBSERFNQQOCC-JOCQHMNTSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: Kd = 32 nM (pChEMBL 7.5)
Descriptors: MW 373.84, ALogP 3.4, HBA 5, HBD 3, PSA 90.38, QED 0.77
Compound (SMILES): CN(C)c1ccc2c(-c3ccccc3)c3ccc(N(C)C)cc3[o+]c2c1
InChIKey: NGSXFKKYKWBNPO-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 343.45, ALogP 5.67, HBA 2, HBD 0, PSA 17.78, QED 0.35
Compound (SMILES): C#CCN[C@H]1CCc2ccccc21
InChIKey: RUOKEQAAGRXIBM-LBPRGKRZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibitory concentration towards in human monoamine oxidase B was measured
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 171.24, ALogP 1.9, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): Cn1c(=O)c2c(nc(N3CCNCC3)n2Cc2ccccc2Cl)n(C)c1=O
InChIKey: PDZWWGBRZISNRL-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 388.86, ALogP 0.54, HBA 8, HBD 1, PSA 77.09, QED 0.71
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)ncc(Br)c1=O
InChIKey: GGCILSXUAHLDMF-CQSZACIVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 388.27, ALogP 1.85, HBA 6, HBD 1, PSA 87.94, QED 0.87
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)P(=O)(O)C[C@@H](C)C(=O)N[C@@H](C)C(N)=O
InChIKey: OCAZUTUOYLAIOA-OSRSDYAFSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human ACE N-terminal domain expressed in CHO cells after 90 mins by fluorescence assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 498.47, ALogP -0.45, HBA 6, HBD 6, PSA 204.99, QED 0.2
Compound (SMILES): COc1ccc2ncc(C#N)c(CCN3CCC(NCc4cc5c(cn4)OCS5)CC3)c2c1
InChIKey: NKXJSCXEAVZSMF-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 461.59, ALogP 3.75, HBA 8, HBD 1, PSA 83.3, QED 0.57
Compound (SMILES): COc1cc(N2CCC(O)CC2)ccc1Nc1cc(Nc2ccccc2S(=O)(=O)C(C)C)c2cc[nH]c2n1
InChIKey: NMJMRSQTDLRCRQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Affinity Phenotypic Cellular interaction (Immunoblot activity assay (using LAP-Mps1 WT in U2OS cells)) EUB0000609a TTK
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 535.67, ALogP 5.2, HBA 8, HBD 4, PSA 119.58, QED 0.24
Compound (SMILES): C[C@H](N)P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: MMWNOZXGYRPSCJ-LZQZEXGQSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine APN
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 418.43, ALogP 2.23, HBA 4, HBD 4, PSA 129.72, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Br)cc2)cc1
InChIKey: OYZKFVIVPRQRQQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 assessed as PGF2 alpha formation using arachidonic acid as substrate pretreated with compound for 20 mins prior to substrate addition by spectrophotometric analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 446.25, ALogP 3.97, HBA 4, HBD 1, PSA 77.98, QED 0.66
Compound (SMILES): CC(=O)CCC(=O)O
InChIKey: JOOXCMJARBKPKM-UHFFFAOYSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 229086.77 nM (pChEMBL 3.640000104904175)
Descriptors: MW 116.12, ALogP 0.44, HBA 2, HBD 1, PSA 54.37, QED 0.58
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2csc(-c3nc4ccc(O)cc4s3)n2)[C@@H](O)[C@H]1O
InChIKey: LJLYTUYNVSHXQB-SOONXTGKSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Luciola lateralis
UniProt: Q01158
Assay: Inhibition constant against luciferase with respect to natural substrate luciferin
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 606.62, ALogP 0.16, HBA 17, HBD 5, PSA 237.79, QED 0.17
Compound (SMILES): COc1cc2c(cc1O)[C@@H]1Cc3ccc(OC)c(O)c3CN1CC2
InChIKey: KNWVMRVOBAFFMH-HNNXBMFYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.38, ALogP 2.77, HBA 5, HBD 2, PSA 62.16, QED 0.89
Compound (SMILES): C[C@@H]1SCc2ncnc(N3CCN(C(=O)[C@H](N)Cc4c[nH]c5ccccc45)CC3)c21
InChIKey: JGLUXTFIRPYAQV-WMLDXEAASA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt in human LNCaP cell assessed as inhibition of PRAS40 phosphorylation
Measurement: IC50 = 3629 nM (pChEMBL 5.440000057220459)
Descriptors: MW 422.56, ALogP 2.48, HBA 6, HBD 2, PSA 91.14, QED 0.67
Compound (SMILES): CC(C)[C@H](NC(=O)N[C@H](C(=O)N[C@H]1/C=C/CCNC(=O)/C=C/[C@H](C(C)C)NC1=O)C(C)C)C(=O)O
InChIKey: RUWSLQOIGKYPEZ-YPXRAQKDSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteasome beta-2 (unknown origin)
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 493.61, ALogP 0.68, HBA 5, HBD 6, PSA 165.73, QED 0.27
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC(F)(F)F)nc1-2
InChIKey: JFOAJUGFHDCBJJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of MPS1 (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 676.74, ALogP 5.82, HBA 9, HBD 3, PSA 126.3, QED 0.2
Compound (SMILES): Nc1ccc(Br)cc1C(=O)O
InChIKey: CUKXRHLWPSBCTI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 216.03, ALogP 1.73, HBA 2, HBD 2, PSA 63.32, QED 0.7
Compound (SMILES): O=C(O)CCC(=O)Nc1ccc(Br)cn1
InChIKey: XFYYQDHEDOXWGA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 273.09, ALogP 1.65, HBA 3, HBD 2, PSA 79.29, QED 0.87
Compound (SMILES): Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1
InChIKey: BCZUAADEACICHN-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Binding constant for TRKC kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 359.42, ALogP 3.22, HBA 8, HBD 0, PSA 73.79, QED 0.49
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc2c(c1)nc(NC(=O)c1cccc([N+](=O)[O-])c1)n2CCCO
InChIKey: CEAYRKIZESVQSN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC42BPA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 440.46, ALogP 3.53, HBA 8, HBD 2, PSA 136.59, QED 0.25
Compound (SMILES): CSc1ccc2cc([C@H](C)C(=O)O)ccc2c1
InChIKey: DZFJDDMBLJXLJL-VIFPVBQESA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2 using S-tetralol as substrate assessed as reduction in NADP+-dependent S-tetralol oxidation preincubated for 10 mins followed by protein addition by fluorometric assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 246.33, ALogP 3.75, HBA 2, HBD 1, PSA 37.3, QED 0.84
Compound (SMILES): COc1cc(-c2cnc(N)c(-c3ccc(C(=O)O)cc3)n2)cc(OC)c1OC
InChIKey: JOVBKEMPKRSFDQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 autophosphorylation after 2 hrs by DELFIA assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 381.39, ALogP 3.12, HBA 7, HBD 2, PSA 116.79, QED 0.67
Compound (SMILES): Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)O2)c(=O)[nH]c1=O
InChIKey: JCFDSPQTEMXXLO-SLFMBYJQSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23919
Assay: Concentration required to reduce Thymidylate kinase rate by 50% in human blast cells
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 891.36, ALogP -1.86, HBA 24, HBD 10, PSA 445.51, QED 0.07
Compound (SMILES): O=C1COc2ccc(Cl)cc2CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](C2CCCCC2)NC(=O)CCN1
InChIKey: CNGULIMOMYJRBP-WMZHIEFXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of factor 2a
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 505.02, ALogP 1.91, HBA 5, HBD 3, PSA 116.84, QED 0.54
Compound (SMILES): CCCC[N+](CCCC)(CCCC)CCCC
InChIKey: DZLFLBLQUQXARW-UHFFFAOYSA-N
Target: Solute carrier family 22 member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0W2
Assay: TP_TRANSPORTER: inhibition of TEA uptake (TEA: 50 uM) in OCT2-expressing MDCK cells
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 242.47, ALogP 5, HBA 0, HBD 0, PSA 0, QED 0.42
Compound (SMILES): CSc1nc2ccccc2c(=O)n1-c1c(F)cccc1F
InChIKey: BFNBJSXMXXQLAW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 (unknown origin)
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 304.32, ALogP 3.39, HBA 4, HBD 0, PSA 34.89, QED 0.54
Compound (SMILES): CCCCCCc1ccc(Oc2ccccc2C)c(O)c1
InChIKey: KSWHNTPMGZKIOB-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA using trans-2-dodecenoyl-CoA as substrate
Measurement: IC50 = 50.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 284.4, ALogP 5.62, HBA 2, HBD 1, PSA 29.46, QED 0.67
Compound (SMILES): O=C(COP(=O)(O)O)N(O)CCCCO
InChIKey: XYJLIJWOOPZDNB-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q9URB4
Assay: Inhibition of Candida albicans zinc dependent class 2 Fba
Measurement: Ki = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 243.15, ALogP -0.91, HBA 5, HBD 4, PSA 127.53, QED 0.2
Compound (SMILES): O=C(COP(=O)(O)O)N(O)CCCCOP(=O)(O)O
InChIKey: GZQWGEFAYHQQKX-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q9URB4
Assay: Inhibition of Candida albicans zinc dependent class 2 Fba
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 323.13, ALogP -0.8, HBA 6, HBD 5, PSA 174.06, QED 0.16
Compound (SMILES): CCOP(=O)(OCC)OCC
InChIKey: DQWPFSLDHJDLRL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 182.16, ALogP 2.2, HBA 4, HBD 0, PSA 44.76, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl)cc1
InChIKey: OTVAEFIXJLOWRX-NXEZZACHSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 4018 nM (pChEMBL 5.400000095367432)
Descriptors: MW 356.23, ALogP 0.4, HBA 5, HBD 3, PSA 103.7, QED 0.64
Compound (SMILES): C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIKey: IACQCQDWSIQSRP-ZCFIWIBFSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type reverse transcriptase p66/p51 expressed in Escherichia coli using calf thymus DNA substrate
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 447.17, ALogP 0.18, HBA 11, HBD 5, PSA 229.44, QED 0.32
Compound (SMILES): Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(N)n1
InChIKey: AYEKOFBPNLCAJY-UHFFFAOYSA-O
Target: Thiamine transporter ThiT (SINGLE PROTEIN), Lactococcus lactis subsp. cremoris (strain MG1363)
UniProt: A2RI47
Assay: Binding affinity to wild-type Lactococcus lactis MG1363 N-terminal His8-tagged ThiT expressed in Lactococcus lactis NZ9000 incubated for 10 secs measured over 15 secs by fluorescence spectrophotometric method
Measurement: Kd = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 425.32, ALogP 0.84, HBA 8, HBD 4, PSA 168.97, QED 0.35
Compound (SMILES): CSc1nn(-c2ccccc2)c2cc(NC(=O)C3CCNCC3)ccc12
InChIKey: DHDKYDLNUPJXFQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.49, ALogP 3.69, HBA 5, HBD 2, PSA 58.95, QED 0.69
Compound (SMILES): O=C(Oc1c(Br)cc(Br)cc1CNC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1Cl
InChIKey: WKUUVOPOQKZMFY-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Antagonist activity at PqsR in wild-type Pseudomonas aeruginosa PAO1 assessed as reduction in AQ level
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 568.61, ALogP 5.92, HBA 5, HBD 1, PSA 98.54, QED 0.17
Compound (SMILES): C=C(NC(=O)C(=C)NC(=O)c1csc(C2=N[C@@H]3c4csc(n4)[C@H]4NC(=O)c5csc(n5)[C@H]([C@](C)(O)[C@@H](C)O)NC(=O)[C@H]5CSC(=N5)/C(=C/C)NC(=O)[C@H]([C@@H](C)O)NC(=O)c5csc(n5)[C@]3(CC2)NC(=O)[C@H](C)NC(=O)C(=C)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)N[C@@H]2C=Cc3c([C@H](C)O)cc(nc3[C@H]2O)C(=O)O[C@@H]4C)n1)C(N)=O
InChIKey: NSFFHOGKXHRQEW-AIHSUZKVSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding by measuring rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 1664.92
Compound (SMILES): N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O
InChIKey: NYPYHUZRZVSYKL-ZETCQYMHSA-N
Target: Regulator of G-protein signaling 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O14924
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Red Fluorophore). (Class of assay: confirmatory) [Related pubchem assays: 880 (qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Red Fluorophore)), 879 (qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Green Fluorophore))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 432.98, ALogP 1.56, HBA 3, HBD 3, PSA 83.55, QED 0.63
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1Cl
InChIKey: RBQXEHDSKLSKLJ-RRKCRQDMSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Time-independent inhibition of thymidylate synthase from parenteral L1210 cells
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 342.63, ALogP -1.05, HBA 7, HBD 4, PSA 151.08, QED 0.51
Compound (SMILES): O=C(O)/C=C/c1c[nH]cn1
InChIKey: LOIYMIARKYCTBW-OWOJBTEDSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 138.13, ALogP 0.51, HBA 2, HBD 2, PSA 65.98, QED 0.58
Compound (SMILES): CCOC(=O)c1c(/C(C#N)=C\N)c2ccc(Cl)c(Cl)c2n1C
InChIKey: CXJCGSPAPOTTSF-VURMDHGXSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant human CDK5/p25 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.19, ALogP 3.48, HBA 5, HBD 1, PSA 81.04, QED 0.69
Compound (SMILES): OCC1=C[C@H](N[C@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: YCJYNBLLJHFIIW-MBABXGOBSA-N
Target: Vacuolar acid trehalase (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P48016
Assay: Inhibition of Saccharomyces cerevisiae trehalase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 335.35, ALogP -4.58, HBA 9, HBD 9, PSA 173.87, QED 0.23
Compound (SMILES): O=C(N[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(-c2nnc(-c3ccccc3)o2)cc1
InChIKey: CJPLMXOWZZCYHJ-QHCPKHFHSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Aspergillus
UniProt: Q9P8R0
Assay: Binding affinity to Aspergillus fumigatus CYP51 by spectral titration method
Measurement: Kd = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 504.38, ALogP 6.08, HBA 6, HBD 1, PSA 85.84, QED 0.29
Compound (SMILES): COc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1NS(=O)(=O)C1(C[C@H](O)CO)CC1
InChIKey: RDSACQWTXKSHJT-NSHDSACASA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 572.34, ALogP 3.48, HBA 6, HBD 4, PSA 107.89, QED 0.34
Compound (SMILES): CN(C)CCCN(C)[C@H]1CCN(C(=O)c2[nH]c3cc(Cl)ccc3c2-c2c(-c3ccccc3)ncn2Cc2ccc(Cl)cc2)C1
InChIKey: LWWQYOWAPGRPRH-NDEPHWFRSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human MDM2 (2 to 185) after 5 mins by fluorescence polarization assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 629.64, ALogP 7.15, HBA 5, HBD 1, PSA 60.4, QED 0.18
Compound (SMILES): CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(=O)O
InChIKey: NGHVIOIJCVXTGV-ALEPSDHESA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 216.26, ALogP -0.54, HBA 4, HBD 2, PSA 83.63, QED 0.58
Compound (SMILES): CS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4[nH]ncc34)n2)c1
InChIKey: FIWCLCRWDUELGO-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 autophosphorylation expressed in CHOK1 cells
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 380.43, ALogP 3.24, HBA 7, HBD 3, PSA 112.66, QED 0.49
Compound (SMILES): COc1cc2nc(-c3cc(F)ccc3O)nc(N[C@@H]3CNC[C@H]3C(C)(C)O)c2cc1OC
InChIKey: HZASIAXCPXTISQ-NVXWUHKLSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by DELFIA assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 442.49, ALogP 2.93, HBA 8, HBD 4, PSA 108.76, QED 0.46
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)c2c(c1OC)O[C@H](C1CC1)C=C2
InChIKey: HWJPWWYTGBZDEG-AWEZNQCLSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR F98Y mutant by MTS assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 354.41, ALogP 2.43, HBA 7, HBD 2, PSA 105.51, QED 0.85
Compound (SMILES): C[C@H](CS(C)(=O)=O)Nc1n[nH]c2nc(Oc3ccc(F)cc3F)ncc12
InChIKey: BIWWSRSPBBUSCN-MRVPVSSYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of p38beta
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 383.38, ALogP 2.27, HBA 7, HBD 2, PSA 109.86, QED 0.67
Compound (SMILES): Nc1nc(=O)c2[nH]c(=O)cnc2[nH]1
InChIKey: VURKRJGMSKJIQX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 179.14, ALogP -1.41, HBA 5, HBD 3, PSA 117.52, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(CCO)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(C(N)=O)n1C
InChIKey: GOLRXYBFRBKBAG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL T315I mutant using [EAIYAAPFAKKK] peptide substrate after 2 hrs by TR-FRET assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 568.6, ALogP 2.61, HBA 7, HBD 3, PSA 116.72, QED 0.38
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O
InChIKey: OIRDTQYFTABQOQ-GAWUUDPSSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 267.25, ALogP -1.98, HBA 9, HBD 4, PSA 139.54, QED 0.49
Compound (SMILES): CN1CCC(C#N)(NC(=O)[C@H](CC2CCCCC2)NC(=O)N2CCOCC2)CC1
InChIKey: IRSOCWQJNYLTDD-SFHVURJKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 405.54, ALogP 1.47, HBA 5, HBD 2, PSA 97.7, QED 0.72
Compound (SMILES): Cc1cc(CN2CCN(c3c(Br)cnc4nc(-c5ccc(N6CCN(C)CC6)cc5)[nH]c34)CC2)no1
InChIKey: GFLQCBTXTRCREJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3
Measurement: Kd = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 551.49, ALogP 3.76, HBA 8, HBD 1, PSA 80.56, QED 0.4
Compound (SMILES): O=S(=O)(Nc1cc(Cl)c(Oc2cnc3ccccc3c2)c(Cl)c1)c1ccc(Cl)cc1Cl
InChIKey: NMRWDFUZLLQSBN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 514.22, ALogP 7.44, HBA 4, HBD 1, PSA 68.29, QED 0.3
Compound (SMILES): COc1cccc(NC(=S)N(CCO)Cc2cc3cc(C)c(C)cc3[nH]c2=O)c1
InChIKey: ANZIHXJDZSQUFB-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Activity Assay: PNPG Assay: Two ß-glucuronidase activity assays were employed to examine the potency of inhibitors both in vitro and in cell-based studies. An absorbance assay based on the conversion of p-nitrophenyl glucuronide (PNPG) to p-nitrophenol (PNP) (Szasz (1967) Clin Chem 13:752-759), which absorbs at 410 nm, was employed as the primary in vitro assay. A secondary assay involving the conversion of phenolphthalein glucuronide (PheG) to phenolphthalein (Phe), which absorbs at 540 nm, was also employed. Id. Both assays were validated in vitro and in living cells, and the wavelengths monitored did not overlap with absorbance characteristics of putative inhibitors.
Measurement: EC50 = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 411.53, ALogP 3.34, HBA 4, HBD 3, PSA 77.59, QED 0.54
Compound (SMILES): Cc1ccc2[nH]c(=O)c(CN(CCO)C(=O)Nc3ccccc3F)cc2c1
InChIKey: IZEKTGGQNDYMPR-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Activity Assay: PNPG Assay: Two ß-glucuronidase activity assays were employed to examine the potency of inhibitors both in vitro and in cell-based studies. An absorbance assay based on the conversion of p-nitrophenyl glucuronide (PNPG) to p-nitrophenol (PNP) (Szasz (1967) Clin Chem 13:752-759), which absorbs at 410 nm, was employed as the primary in vitro assay. A secondary assay involving the conversion of phenolphthalein glucuronide (PheG) to phenolphthalein (Phe), which absorbs at 540 nm, was also employed. Id. Both assays were validated in vitro and in living cells, and the wavelengths monitored did not overlap with absorbance characteristics of putative inhibitors.
Measurement: EC50 = 233.2 nM (pChEMBL 6.630000114440918)
Descriptors: MW 369.4, ALogP 3, HBA 3, HBD 3, PSA 85.43, QED 0.65
Compound (SMILES): COc1ncc(-c2ccc3nccc(-c4ccnnc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: CGBJSGAELGCMKE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 505.51, ALogP 4.84, HBA 7, HBD 1, PSA 106.96, QED 0.35
Compound (SMILES): O=C(O)c1cccnc1Nc1ccc(Cl)cc1
InChIKey: YEXIXVLEDGNAKM-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 248.67, ALogP 3.18, HBA 3, HBD 2, PSA 62.22, QED 0.88
Compound (SMILES): O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1
InChIKey: PQXKDMSYBGKCJA-CVTJIBDQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cells incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 492.69, ALogP 4.26, HBA 6, HBD 0, PSA 56.75, QED 0.58
Compound (SMILES): COc1cccc(C2(O)CCCCC2CN(C)C)c1
InChIKey: TVYLLZQTGLZFBW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of reuptake of 5HT
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 263.38, ALogP 2.63, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
InChIKey: HMEYVGGHISAPJR-IAHYZSEUSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: Inhibition of RAD52 (unknown origin) assessed as reduction in RAD52-ssDNA interaction using Cy3-dT30-Cy5 ssDNA by FRET assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 527.57, ALogP 0.47, HBA 10, HBD 6, PSA 170.87, QED 0.3
Compound (SMILES): CO[C@H](C(=O)[C@@H](O)[C@@H](C)O)[C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@@H]2C[C@@H](O)[C@@H](O[C@@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@H](O)[C@@H](C)O1
InChIKey: XDKMHMINQXATOR-RCFLUEAHSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Competitive binding affinity to human PXR LBD (111 to 434) by TR-FRET assay
Measurement: EC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 1085.16
Compound (SMILES): O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.[Ca+2]
InChIKey: RHGYHLPFVJEAOC-FFNUKLMVSA-L
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of Holtzman-Sprague-Dawley rat liver HMG CoA reductase after 30 mins
Measurement: IC50 = 10550 nM (pChEMBL 4.980000019073486)
Descriptors: MW 421.47, ALogP 4.52, HBA 4, HBD 3, PSA 90.65, QED 0.5
Compound (SMILES): Clc1ccc([C@@]23CCNC[C@@H]2C3)cc1Cl
InChIKey: OIRCMLIIRQJBKA-CABZTGNLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [N-methyl-3H]nisoxetine from human recombinant NET expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 242.15, ALogP 3.24, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@@H]2N[C@@H](COCCOC)O[C@H]([C@H]2C)[C@]1(C)O
InChIKey: WLOHNSSYAXHWNR-DWIOZXRMSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 835.09, ALogP 2.2, HBA 16, HBD 5, PSA 196.33, QED 0.14
Compound (SMILES): CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O
InChIKey: PAJMKGZZBBTTOY-ZFORQUDYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human IP expressed in HEK293 cells assessed as increase in cAMP level incubated for 20 mins measured after 60 mins addition of cAMP detect reagent by HTRF analysis
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 390.52, ALogP 3.58, HBA 4, HBD 3, PSA 86.99, QED 0.53
Compound (SMILES): C=C1c2c(Cl)ccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12
InChIKey: GGQJXCQBBONZFX-IWVLMIASSA-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 476.87, ALogP 0.22, HBA 9, HBD 6, PSA 181.62, QED 0.32
Compound (SMILES): CCN(CC)C(=O)[C@]1(c2ccccc2)C[C@@H]1CN.Cl
InChIKey: XNCDYJFPRPDERF-PBCQUBLHSA-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 246.35, ALogP 1.77, HBA 2, HBD 1, PSA 46.33, QED 0.86
Compound (SMILES): CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl
InChIKey: KPBZROQVTHLCDU-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of L-type calcium channel measured using whole-cell patch clamp in guinea pig ventricular myocytes
Measurement: IC50 = 78.8 nM (pChEMBL 7.099999904632568)
Descriptors: MW 456.32, ALogP 4.25, HBA 7, HBD 1, PSA 90.93, QED 0.48
Compound (SMILES): CNCCCC12CCC(c3ccccc31)c1ccccc12.Cl
InChIKey: NZDMFGKECODQRY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 277.41, ALogP 4.21, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): COC(=O)C1C(c2ccc([N+](=O)[O-])cc2)C[C@H]2CCC1N2C
InChIKey: JWBRJGZNZCKAEB-AUXXQLBISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake at dopamine transporter.
Measurement: IC50 = 616 nM (pChEMBL 6.210000038146973)
Descriptors: MW 304.35, ALogP 2.33, HBA 5, HBD 0, PSA 72.68, QED 0.49
Compound (SMILES): CCCCC1(CCCC)N[C@H](c2nc(-c3ccccc3)c[nH]2)Cc2c1[nH]c1ccccc21
InChIKey: FOBFICSYUINKAA-DEOSSOPVSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of [125 I -Tyr]SRIF-14 binding to membranes isolated from CHO-K1 cells expressing cloned human SRIF receptor (sst-1) subtype
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 426.61, ALogP 7.02, HBA 2, HBD 3, PSA 56.5, QED 0.28
Compound (SMILES): Br.Br.N=C(NCCc1ccc(I)cc1)SCCCc1c[nH]cn1
InChIKey: BOSOGNBLIWPCMS-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in human SK-N-MC cells by liquid scintillation counting
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 414.32, ALogP 3.24, HBA 3, HBD 2, PSA 67.06, QED 0.32
Compound (SMILES): Br.O=C(O)c1n[nH]c2c1CC(c1cccnc1F)CC2
InChIKey: PTXSRXMWKZCDBK-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human niacin receptor expressed in CKO-K1 cells in presence of 5% human serum
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 261.26, ALogP 1.91, HBA 3, HBD 2, PSA 78.87, QED 0.81
Compound (SMILES): Br.O=C(O)c1n[nH]c2c1CC(c1cc(F)ccc1F)CC2
InChIKey: ZJUQXTOKLGZNMK-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human niacin receptor expressed in CKO-K1 cells in presence of 5% human serum
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 278.26, ALogP 2.66, HBA 2, HBD 2, PSA 65.98, QED 0.89
Compound (SMILES): Br.O=c1[nH]c2cccc(N3C[C@H]4C[C@@H]3CN4CC3CCc4[nH]c5ccc(F)cc5c4C3)c2o1
InChIKey: FKKCCGZSAOMADB-DMZSRLFGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from D2 receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 432.5, ALogP 3.81, HBA 4, HBD 2, PSA 68.27, QED 0.52
Compound (SMILES): Br.CC(C)N(C(=O)CN1C=CN(c2ccccc2)C(=O)C(Cc2n[nH]c3ccccc23)C1=O)c1ccc(O)cc1
InChIKey: UHJCANRSLMEYNI-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 523.59, ALogP 4.22, HBA 5, HBD 2, PSA 109.84, QED 0.35
Compound (SMILES): ClC(Cl)(Cl)Cl.O=C(NC(Cc1c[nH]c2ccccc12)NC(=O)C(CO)Cc1ccccc1)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2
InChIKey: CNJNAQNICBKURV-BJRWYXCZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125I]CCK-8 binding to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 976 nM (pChEMBL 6.010000228881836)
Descriptors: MW 669.48
Compound (SMILES): Cl.Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: KNJKRQXCFJCQHC-IDRHMUJXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DADLE at delta-opioid receptor
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 414.51, ALogP 3.57, HBA 4, HBD 3, PSA 68.72, QED 0.6
Compound (SMILES): Cl.O=C1Cc2c(ccc3c2OC[C@H](CNCCC2CCc4[nH]c5ccc(F)cc5c4C2)O3)N1
InChIKey: GFPPFLISXNSKPS-OIBOYYEISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from D2 receptor
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 435.5, ALogP 3.73, HBA 4, HBD 3, PSA 75.38, QED 0.53
Compound (SMILES): CC(C)N(C(=O)CN1C=CN(c2ccccc2)C(=O)C(Cc2n[nH]c3ccccc23)C1=O)c1ccc(O)cc1.Cl
InChIKey: LRWGDWQMZTWDLJ-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 523.59, ALogP 4.22, HBA 5, HBD 2, PSA 109.84, QED 0.35
Compound (SMILES): C/C(=C/c1coc2nc(N)nc(N)c12)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1.C/C(=C\c1coc2nc(N)nc(N)c12)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: UCCGMKFTMDCUMJ-WYHIFRQPSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory concentration against Lactobacillus casei Dihydrofolate reductase
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 878.86
Compound (SMILES): CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]2(CC=C(C)C)C(=O)C(CC=C(C)C)=C(O)[C@@]1(C(=O)C(C)C)C2=O
InChIKey: IWBJJCOKGLUQIZ-HQKKAZOISA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 536.8, ALogP 8.99, HBA 4, HBD 1, PSA 71.44, QED 0.21
Compound (SMILES): O=S([O-])c1ccc(Cl)cc1.[Na+]
InChIKey: JFXAUUFCZJYLJF-UHFFFAOYSA-M
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of indoleamine-2,3-dioxygenase in human A431 cells assessed as inhibition of IFN-gamma-stimulated kynurenine production
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 176.62, ALogP 1.92, HBA 1, HBD 1, PSA 37.3, QED 0.66