lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CCCc1ccccc1
InChIKey: OBKXEAXTFZPCHS-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 164.2, ALogP 2.09, HBA 1, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): CC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN2CCCCC2)cc1
InChIKey: CXGYZUHRSDOJIS-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 3 receptor expressed in CHOK1 cells
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 559.8, ALogP 7.39, HBA 6, HBD 1, PSA 70.47, QED 0.21
Compound (SMILES): Nc1nc(O)c2ncn(CCCCC(F)(F)P(=O)(O)O)c2n1
InChIKey: JANQQPWTLXUSCD-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Binding affinity to calf recombinant PNP expressed in Escherichia coli BL21 (DE3) by isothermal titration calorimetry/ fluorimetric titration analysis
Measurement: Kd = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 337.22, ALogP 1.05, HBA 7, HBD 4, PSA 147.38, QED 0.45
Compound (SMILES): Nc1nc2c(CCCCC(F)(F)P(=O)(O)O)c[nH]c2c(=O)[nH]1
InChIKey: OISKFAFOKMNXNK-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibition of calf PNP in presence of 0.025 mM phosphate
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 336.24, ALogP 1.32, HBA 4, HBD 5, PSA 145.09, QED 0.4
Compound (SMILES): COc1ccc2cc(-c3c(-c4ccncc4)nc(-c4ccc([S+](C)[O-])cc4C)n3C)ccc2c1
InChIKey: BARYYLFEOIUPEY-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 467.59, ALogP 6.02, HBA 5, HBD 0, PSA 63, QED 0.3
Compound (SMILES): COc1ccc(-c2cc(N3C[C@H](c4cc(F)c(F)cc4F)[C@@H](N)C3)ncn2)cn1
InChIKey: IFKWHPAWYJARQJ-DYVFJYSZSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 401.39, ALogP 2.9, HBA 6, HBD 1, PSA 77.16, QED 0.68
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
InChIKey: HJYYPODYNSCCOU-ODRIEIDWSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 697.78, ALogP 4.75, HBA 12, HBD 6, PSA 201.31, QED 0.14
Compound (SMILES): CC(C)C[C@H](NCCN)c1cccc(F)c1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1
InChIKey: CGANDSYNDFLFKG-RRPNLBNLSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32244
Assay: Binding affinity at rat MC3R
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 592.59, ALogP 4.65, HBA 5, HBD 2, PSA 81.91, QED 0.4
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3Cl)N3CCCC3=O)CC2)c([C@H](CC(C)C)NC(=O)CCN(C)C)c1
InChIKey: OLLQZYNQBYGVCQ-IGYGKHONSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDPMSH from human MC1R expressed in HEK293 cells
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 644.69, ALogP 5.34, HBA 5, HBD 1, PSA 76.2, QED 0.34
Compound (SMILES): Cc1ccc(O)cc1Nc1ccnc2cc(-c3csc(C=O)n3)ccc12
InChIKey: VKQPTVJDZIILPG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of purified human p38alpha
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 361.43, ALogP 4.93, HBA 6, HBD 2, PSA 75.11, QED 0.5
Compound (SMILES): Cc1ccc(O)cc1Nc1ccnc2ccc(S(C)(=O)=O)cc12
InChIKey: BVHZLDLRNBQWRF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2(unknown origin)
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 328.39, ALogP 3.4, HBA 5, HBD 2, PSA 79.29, QED 0.77
Compound (SMILES): CC(C)=CCc1c2c(c3occ(-c4ccc(O)cc4)c(=O)c3c1O)C=CC(C)(C)O2
InChIKey: DCTLJGWMHPGCOS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 404.46, ALogP 5.56, HBA 5, HBD 2, PSA 79.9, QED 0.56
Compound (SMILES): CC(C)=CCc1c2c(c3occ(-c4ccc(O)c(O)c4)c(=O)c3c1O)C=CC(C)(C)O2
InChIKey: GHCZYXUOYFOXIP-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 420.46, ALogP 5.27, HBA 6, HBD 3, PSA 100.13, QED 0.39
Compound (SMILES): CO[C@]12C(O)C[C@@]3(C[C@@H]1[C@H](C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: KVRXULLNGOYSQO-XOWRYXAESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO membrane by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 387.48, ALogP 1.19, HBA 6, HBD 3, PSA 82.39, QED 0.71
Compound (SMILES): CO[C@]12C(O)C[C@@]3(C[C@@H]1[C@@H](C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: KVRXULLNGOYSQO-RNFIBMNTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO membrane by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 387.48, ALogP 1.19, HBA 6, HBD 3, PSA 82.39, QED 0.71
Compound (SMILES): CO[C@]12CC(O)[C@@]3(C[C@@H]1[C@H](C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: ILSVNVUECQFENV-AFMBGQDCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO membrane by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 387.48, ALogP 1.19, HBA 6, HBD 3, PSA 82.39, QED 0.71
Compound (SMILES): CO[C@]12CC(O)[C@@]3(C[C@@H]1[C@@H](C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: ILSVNVUECQFENV-JHKYCETMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO membrane by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 387.48, ALogP 1.19, HBA 6, HBD 3, PSA 82.39, QED 0.71
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@@H]3CN(C4CCOCC4)C[C@H]3c3ccc(Cl)cc3)CC2)c([C@@H](N)C(C)C)c1
InChIKey: KHUSEOUYELGLMC-LXQNXJGFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4 receptor expressed in CHO cells assessed as cAMP accumulation by ELISA
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 539.16, ALogP 4.85, HBA 5, HBD 1, PSA 62.04, QED 0.57
Compound (SMILES): CC1(CC(O)(CNC(=O)c2cnn(-c3ccccc3)c2N)C(F)(F)F)CCCc2ccccc21
InChIKey: GCRLBLALCUKJDG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells by MMTV transactivation assay
Measurement: EC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 472.51, ALogP 4.16, HBA 5, HBD 3, PSA 93.17, QED 0.5
Compound (SMILES): CCC1(CC(O)(CNC(=O)c2cnn(-c3ccc(F)cc3)c2N)C(F)(F)F)CCCc2ccccc21
InChIKey: QXRNZFWAVGCOCZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells by MMTV transactivation assay
Measurement: EC50 = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 504.53, ALogP 4.69, HBA 5, HBD 3, PSA 93.17, QED 0.41
Compound (SMILES): CCC1(CC(O)(CNC(=O)c2cnn(-c3ccc(F)cc3F)c2N)C(F)(F)F)CCCc2ccccc21
InChIKey: JQWWVWSTEMLGBL-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells by MMTV transactivation assay
Measurement: EC50 = 14.45 nM (pChEMBL 7.840000152587891)
Descriptors: MW 522.52, ALogP 4.83, HBA 5, HBD 3, PSA 93.17, QED 0.39
Compound (SMILES): Nc1c(C(=O)NCC(O)(CC2(C3CCCC3)CCCc3ccccc32)C(F)(F)F)cnn1-c1ccc(F)cc1F
InChIKey: FLEMAWPZKNFCDI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells by MMTV transactivation assay
Measurement: EC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 562.58, ALogP 5.61, HBA 5, HBD 3, PSA 93.17, QED 0.33
Compound (SMILES): C[C@@](c1ccc(F)cc1F)(c1c[nH]c2c(NS(C)(=O)=O)cccc12)C1CC1
InChIKey: NOUXCOKPRXVTDP-HXUWFJFHSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor expressed in HEK293 cells assessed as inhibition of R5050-induced transcriptional activity by GRE-driven luciferase reporter gene assay
Measurement: IC50 = 27.2 nM (pChEMBL 7.570000171661377)
Descriptors: MW 390.46, ALogP 4.53, HBA 2, HBD 2, PSA 61.96, QED 0.67
Compound (SMILES): Nc1c(C(=O)NCC(O)(CC2(c3cc(F)ccc3Cl)CCC2)C(F)(F)F)cnn1-c1ccccc1
InChIKey: RXFVXOJMNXCVDD-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells by MMTV transactivation assay
Measurement: EC50 = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 510.92, ALogP 4.78, HBA 5, HBD 3, PSA 93.17, QED 0.4
Compound (SMILES): C[C@](c1ccc(F)cc1F)(c1c[nH]c2c(NS(C)(=O)=O)cccc12)C1CC1
InChIKey: NOUXCOKPRXVTDP-FQEVSTJZSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]methyltrienolone from human progesterone receptor expressed in HEK293 cells
Measurement: Ki = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 390.46, ALogP 4.53, HBA 2, HBD 2, PSA 61.96, QED 0.67
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F
InChIKey: NRXSCWKFYGUTJR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells by MMTV transactivation assay
Measurement: EC50 = 1.202 nM (pChEMBL 8.920000076293945)
Descriptors: MW 512.48, ALogP 4.13, HBA 6, HBD 3, PSA 102.4, QED 0.39
Compound (SMILES): Cc1cc(C(=O)O)n[nH]1
InChIKey: WSMQKESQZFQMFW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by whole cell voltage patch clamp technique
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 126.11, ALogP 0.42, HBA 2, HBD 2, PSA 65.98, QED 0.57
Compound (SMILES): CC(C)c1cc(C(=O)O)n[nH]1
InChIKey: CHWXKAHFWLSLOQ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human cloned GPR109a receptor by forskolin-stimulated cAMP production test
Measurement: EC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 154.17, ALogP 1.23, HBA 2, HBD 2, PSA 65.98, QED 0.67
Compound (SMILES): COc1ccc(Cl)cc1Nc1nc(NCCO)nc(N2CCCC2)n1
InChIKey: AQYDNGDNBIIYOX-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Purified Non-mutant Glucocerebrosidase. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 364.84, ALogP 2.28, HBA 8, HBD 3, PSA 95.43, QED 0.69
Compound (SMILES): CC(C)=CCCC(C)CCO
InChIKey: QMVPMAAFGQKVCJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 156.27, ALogP 2.75, HBA 1, HBD 1, PSA 20.23, QED 0.61
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1
InChIKey: YPGNHGMZLLVIHB-UFYCRDLUSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 401.46, ALogP 2.56, HBA 3, HBD 1, PSA 66.64, QED 0.84
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1
InChIKey: BFIKQYQPKFNDJQ-AGRHKRQWSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 344.41, ALogP 3.49, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc3ncnn3c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1
InChIKey: ZNHVIJAGMFQGMS-IHPCNDPISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of dipeptidyl peptidase 4 (unknown origin)
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 424.48, ALogP 1.47, HBA 6, HBD 1, PSA 96.83, QED 0.67
Compound (SMILES): Nc1ccccc1NC(=O)c1cccnc1
InChIKey: CEZRXCCXPZWXNX-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 213.24, ALogP 1.92, HBA 3, HBD 2, PSA 68.01, QED 0.75
Compound (SMILES): C[C@H]1CN(c2ccc(C(=O)Nc3ccccc3N)cn2)CCN1C(=O)OCc1ccccc1
InChIKey: UQKHQHYWAJFGDY-SFHVURJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 445.52, ALogP 3.76, HBA 6, HBD 2, PSA 100.79, QED 0.58
Compound (SMILES): CN(C)c1ccc(-c2nc3c(N4CCN(CC(=O)Nc5nccs5)CC4)c(Cl)cnc3[nH]2)cc1
InChIKey: QYKHWEFPFAGNEV-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.03, ALogP 3.56, HBA 8, HBD 2, PSA 93.28, QED 0.42
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: HFGSQOYIOKBQOW-ZSDYHTTISA-N
Target: Receptor-type tyrosine-protein phosphatase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P18433
Assay: Inhibition of human recombinant PTPalpha
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 472.71, ALogP 6.06, HBA 3, HBD 3, PSA 77.76, QED 0.41
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1Cl)NO
InChIKey: LHTLDFWBUPYUDR-DUXPYHPUSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum toxin BoNT/A light chain
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 232.07, ALogP 2.51, HBA 2, HBD 2, PSA 49.33, QED 0.47
Compound (SMILES): N=C1CCCN1Cc1[nH]c(=O)[nH]c(=O)c1Cl
InChIKey: QQHMKNYGKVVGCZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 242.67, ALogP 0.29, HBA 3, HBD 3, PSA 92.81, QED 0.7
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
InChIKey: ASIJNKHQTPQFCQ-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 458.54, ALogP 5.07, HBA 6, HBD 3, PSA 106.34, QED 0.34
Compound (SMILES): CC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: VAZAPHZUAVEOMC-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) by fluorimetric assay
Measurement: IC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 269.3, ALogP 2.48, HBA 3, HBD 3, PSA 84.22, QED 0.75
Compound (SMILES): CC(=O)Nc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIKey: ABZSPJVXTTUFAA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.43, ALogP 4.21, HBA 4, HBD 3, PSA 84.22, QED 0.62
Compound (SMILES): C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ATALOFNDEOCMKK-OITMNORJSA-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 534.43, ALogP 4.95, HBA 5, HBD 2, PSA 83.24, QED 0.44
Compound (SMILES): CC(=O)N1CCC(C(=O)N2C[C@H](C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccccc3)C2)CC1
InChIKey: QOPIOMWNHRCPAA-RPBOFIJWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 583.57, ALogP 5.18, HBA 3, HBD 0, PSA 60.93, QED 0.46
Compound (SMILES): CCc1ccc2c(c1)C1(NN=C(c3ccccc3)S1)C(=O)N2
InChIKey: ICJWVAKZQXYHBB-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 309.39, ALogP 3.05, HBA 4, HBD 2, PSA 53.49, QED 0.9
Compound (SMILES): CCc1ccc2c(c1)C1(NN=C(c3ccc(C)cc3)S1)C(=O)N2
InChIKey: KZYQYZPANJVPPY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 323.42, ALogP 3.36, HBA 4, HBD 2, PSA 53.49, QED 0.89
Compound (SMILES): CSc1nc(NC2CCCC2)c([N+](=O)[O-])c(NC2CCCC2)n1
InChIKey: GSGVDKOCBKBMGG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 337.45, ALogP 3.82, HBA 7, HBD 2, PSA 92.98, QED 0.35
Compound (SMILES): O=C(CCCc1ccc(-c2ccccc2F)cc1)Nc1ccc(O)cc1
InChIKey: ODYAQBDIXCVKAE-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 349.41, ALogP 5.16, HBA 2, HBD 2, PSA 49.33, QED 0.6
Compound (SMILES): O=C(N[C@H]1CCCC[C@H]1NC(=O)c1ccc2c(Cl)c[nH]c2c1)c1ccc(-n2ccccc2=O)cc1
InChIKey: PMRPPULYFDNTHJ-XZOQPEGZSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human urokinase
Measurement: Ki > 14000 nM (pChEMBL 4.854000091552734)
Descriptors: MW 488.98, ALogP 4.44, HBA 4, HBD 3, PSA 95.99, QED 0.39
Compound (SMILES): O=C(N[C@H]1CCC[C@H]1NC(=O)c1ccc(Cl)s1)c1ccc(-n2ccccc2=O)cc1
InChIKey: QCPYHSAHOYXXQK-DLBZAZTESA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human urokinase
Measurement: Ki > 14000 nM (pChEMBL 4.854000091552734)
Descriptors: MW 441.94, ALogP 3.63, HBA 5, HBD 2, PSA 80.2, QED 0.63
Compound (SMILES): O=C(N[C@H]1CCC[C@H]1NC(=O)c1ccc(Cl)s1)c1ccc(N2CCCCC2=O)cc1
InChIKey: FIUKRBJFYYATCX-DLBZAZTESA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human urokinase
Measurement: Ki > 14000 nM (pChEMBL 4.854000091552734)
Descriptors: MW 445.97, ALogP 4, HBA 4, HBD 2, PSA 78.51, QED 0.73
Compound (SMILES): O=C(N[C@H]1CCC[C@H]1NC(=O)c1ccc(Cl)s1)c1ccc(C2(CN3CCCC3)CC2)cc1
InChIKey: GSQQRIKCCGDNLT-VQTJNVASSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human urokinase
Measurement: Ki > 14000 nM (pChEMBL 4.854000091552734)
Descriptors: MW 472.05, ALogP 4.61, HBA 4, HBD 2, PSA 61.44, QED 0.62
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1
InChIKey: QNZCBYKSOIHPEH-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 459.51, ALogP 2.7, HBA 6, HBD 1, PSA 110.76, QED 0.63
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)C1=C(O)C(CO)OC1=O
InChIKey: KZTSLHQKWLYYAC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 368.51, ALogP 4.77, HBA 5, HBD 2, PSA 83.83, QED 0.23
Compound (SMILES): N[C@@H](CSCC(=O)O)C(=O)O
InChIKey: GBFLZEXEOZUWRN-VKHMYHEASA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 179.2, ALogP -0.78, HBA 4, HBD 3, PSA 100.62, QED 0.51
Compound (SMILES): N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
InChIKey: DLMYFMLKORXJPO-FQEVSTJZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of MT-stimulated human N-terminal His6-tagged Eg5 (1 to 368 amino acid residues) motor domain ATPase activity expressed in Escherichia coli BL21 (DE3) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 363.48, ALogP 4.12, HBA 3, HBD 2, PSA 63.32, QED 0.62
Compound (SMILES): COc1ccc(C(SC[C@H](N)C(=O)O)(c2ccccc2)c2ccccc2)cc1
InChIKey: QAINHNNAIDVCEZ-NRFANRHFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in CHO cells by Ionworks HT assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 393.51, ALogP 4.13, HBA 4, HBD 2, PSA 72.55, QED 0.56
Compound (SMILES): O=C(O)CCCc1ccccc1
InChIKey: OBKXEAXTFZPCHS-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 164.2, ALogP 2.09, HBA 1, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): CC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN2CCCCC2)cc1
InChIKey: CXGYZUHRSDOJIS-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 5 receptor expressed in CHOK1 cells
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 559.8, ALogP 7.39, HBA 6, HBD 1, PSA 70.47, QED 0.21
Compound (SMILES): Nc1nc(O)c2ncn(CCCCC(F)(F)P(=O)(O)O)c2n1
InChIKey: JANQQPWTLXUSCD-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Tested for its inhibitory activity against human erythrocytic purine nucleoside phosphorylase
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 337.22, ALogP 1.05, HBA 7, HBD 4, PSA 147.38, QED 0.45
Compound (SMILES): Nc1nc2c(CCCCC(F)(F)P(=O)(O)O)c[nH]c2c(=O)[nH]1
InChIKey: OISKFAFOKMNXNK-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human PNP in presence of 0.025 mM phosphate
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 336.24, ALogP 1.32, HBA 4, HBD 5, PSA 145.09, QED 0.4
Compound (SMILES): COc1ccc2cc(-c3c(-c4ccncc4)nc(-c4ccc([S+](C)[O-])cc4C)n3C)ccc2c1
InChIKey: BARYYLFEOIUPEY-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 467.59, ALogP 6.02, HBA 5, HBD 0, PSA 63, QED 0.3
Compound (SMILES): COc1ccc(-c2cc(N3C[C@H](c4cc(F)c(F)cc4F)[C@@H](N)C3)ncn2)cn1
InChIKey: IFKWHPAWYJARQJ-DYVFJYSZSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 401.39, ALogP 2.9, HBA 6, HBD 1, PSA 77.16, QED 0.68
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
InChIKey: HJYYPODYNSCCOU-ODRIEIDWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 697.78, ALogP 4.75, HBA 12, HBD 6, PSA 201.31, QED 0.14
Compound (SMILES): CC(C)C[C@H](NCCN)c1cccc(F)c1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1
InChIKey: CGANDSYNDFLFKG-RRPNLBNLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Binding affinity at mouse MC4R
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 592.59, ALogP 4.65, HBA 5, HBD 2, PSA 81.91, QED 0.4
Compound (SMILES): Cc1ccc(O)cc1Nc1ccnc2cc(-c3csc(C=O)n3)ccc12
InChIKey: VKQPTVJDZIILPG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase in Sf9 cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 361.43, ALogP 4.93, HBA 6, HBD 2, PSA 75.11, QED 0.5
Compound (SMILES): Cc1ccc(O)cc1Nc1ccnc2ccc(S(C)(=O)=O)cc12
InChIKey: BVHZLDLRNBQWRF-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of N-[3',6'-dihydroxy-3-oxo-3H-spiro(2-benzofuran-1,9'-xanthen)-5-yl]-N'-[2-(4-{4-[N-(2-chloro-6-methylphenyl)-5-carboxamido]-thiazol-2-yl})-amino-2-methyl-pyrimid-6-yl)piperazinyl]-ethyl]thiourea binding to human PKMYT1 kinase doamin expressed in Escherichia coli BL21 after 120 mins by fluorescence polarization asay
Measurement: Ki = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 328.39, ALogP 3.4, HBA 5, HBD 2, PSA 79.29, QED 0.77
Compound (SMILES): CC(C)=CCc1c2c(c3occ(-c4ccc(O)cc4)c(=O)c3c1O)C=CC(C)(C)O2
InChIKey: DCTLJGWMHPGCOS-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 404.46, ALogP 5.56, HBA 5, HBD 2, PSA 79.9, QED 0.56
Compound (SMILES): CC(C)=CCc1c2c(c3occ(-c4ccc(O)c(O)c4)c(=O)c3c1O)C=CC(C)(C)O2
InChIKey: GHCZYXUOYFOXIP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 420.46, ALogP 5.27, HBA 6, HBD 3, PSA 100.13, QED 0.39
Compound (SMILES): Cc1c(C(=O)NCC(O)(CC2(C)CCCc3ccccc32)C(F)(F)F)cnn1-c1ccccc1
InChIKey: WKLXPIONPIEMBZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human A549 cells transfected with MMTV luciferase reporter gene assessed as inhibition of dexamethasone-induced activation
Measurement: IC50 = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 471.52, ALogP 4.89, HBA 4, HBD 2, PSA 67.15, QED 0.54
Compound (SMILES): CCC1(CC(O)(CNC(=O)c2cnn(-c3ccc(F)cc3F)c2N)C(F)(F)F)CCCc2ccccc21
InChIKey: JQWWVWSTEMLGBL-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human A549 cells transfected with MMTV luciferase reporter gene assessed as inhibition of dexamethasone-induced activation
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 522.52, ALogP 4.83, HBA 5, HBD 3, PSA 93.17, QED 0.39
Compound (SMILES): Nc1c(C(=O)NCC(O)(CC2(C3CCCC3)CCCc3ccccc32)C(F)(F)F)cnn1-c1ccc(F)cc1F
InChIKey: FLEMAWPZKNFCDI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human A549 cells transfected with MMTV luciferase reporter gene assessed as inhibition of dexamethasone-induced activation
Measurement: IC50 = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 562.58, ALogP 5.61, HBA 5, HBD 3, PSA 93.17, QED 0.33
Compound (SMILES): C[C@@](c1ccc(F)cc1F)(c1c[nH]c2c(NS(C)(=O)=O)cccc12)C1CC1
InChIKey: NOUXCOKPRXVTDP-HXUWFJFHSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor expressed in HEK293 cells assessed as inhibition of R5050-induced transcriptional activity by GRE-driven luciferase reporter gene assay
Measurement: IC50 = 715 nM (pChEMBL 6.150000095367432)
Descriptors: MW 390.46, ALogP 4.53, HBA 2, HBD 2, PSA 61.96, QED 0.67
Compound (SMILES): Nc1c(C(=O)NCC(O)(CC2(c3cc(F)ccc3Cl)CCC2)C(F)(F)F)cnn1-c1ccccc1
InChIKey: RXFVXOJMNXCVDD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 510.92, ALogP 4.78, HBA 5, HBD 3, PSA 93.17, QED 0.4
Compound (SMILES): C[C@](c1ccc(F)cc1F)(c1c[nH]c2c(NS(C)(=O)=O)cccc12)C1CC1
InChIKey: NOUXCOKPRXVTDP-FQEVSTJZSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to human mineralocorticoid receptor
Measurement: Ki = 2.25 nM (pChEMBL 8.649999618530273)
Descriptors: MW 390.46, ALogP 4.53, HBA 2, HBD 2, PSA 61.96, QED 0.67
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F
InChIKey: NRXSCWKFYGUTJR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human A549 cells transfected with MMTV luciferase reporter gene assessed as inhibition of dexamethasone-induced activation
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 512.48, ALogP 4.13, HBA 6, HBD 3, PSA 102.4, QED 0.39
Compound (SMILES): Cc1cc(C(=O)O)n[nH]1
InChIKey: WSMQKESQZFQMFW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant His-tagged HIV-1 group M subtype B reverse transcriptase p66/p51 expressed in Escherichia coli M15 using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabcyl-labeled DNA hybrid as substrate incubated for 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 126.11, ALogP 0.42, HBA 2, HBD 2, PSA 65.98, QED 0.57
Compound (SMILES): COc1ccc(Cl)cc1Nc1nc(NCCO)nc(N2CCCC2)n1
InChIKey: AQYDNGDNBIIYOX-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Purified N370S Glucocerebrosidase. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 364.84, ALogP 2.28, HBA 8, HBD 3, PSA 95.43, QED 0.69
Compound (SMILES): Nc1ccccc1NC(=O)c1cccnc1
InChIKey: CEZRXCCXPZWXNX-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 213.24, ALogP 1.92, HBA 3, HBD 2, PSA 68.01, QED 0.75
Compound (SMILES): C[C@H]1CN(c2ccc(C(=O)Nc3ccccc3N)cn2)CCN1C(=O)OCc1ccccc1
InChIKey: UQKHQHYWAJFGDY-SFHVURJKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 445.52, ALogP 3.76, HBA 6, HBD 2, PSA 100.79, QED 0.58
Compound (SMILES): CN(C)c1ccc(-c2nc3c(N4CCN(CC(=O)Nc5nccs5)CC4)c(Cl)cnc3[nH]2)cc1
InChIKey: QYKHWEFPFAGNEV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 after 10 mins
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 497.03, ALogP 3.56, HBA 8, HBD 2, PSA 93.28, QED 0.42
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: HFGSQOYIOKBQOW-ZSDYHTTISA-N
Target: Receptor-type tyrosine-protein phosphatase epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P23469
Assay: Inhibition of human recombinant PTPepsilon
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 472.71, ALogP 6.06, HBA 3, HBD 3, PSA 77.76, QED 0.41
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1Cl)NO
InChIKey: LHTLDFWBUPYUDR-DUXPYHPUSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 232.07, ALogP 2.51, HBA 2, HBD 2, PSA 49.33, QED 0.47
Compound (SMILES): N=C1CCCN1Cc1[nH]c(=O)[nH]c(=O)c1Cl
InChIKey: QQHMKNYGKVVGCZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 242.67, ALogP 0.29, HBA 3, HBD 3, PSA 92.81, QED 0.7
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
InChIKey: ASIJNKHQTPQFCQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 458.54, ALogP 5.07, HBA 6, HBD 3, PSA 106.34, QED 0.34
Compound (SMILES): CC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: VAZAPHZUAVEOMC-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 269.3, ALogP 2.48, HBA 3, HBD 3, PSA 84.22, QED 0.75
Compound (SMILES): CC(=O)Nc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIKey: ABZSPJVXTTUFAA-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.43, ALogP 4.21, HBA 4, HBD 3, PSA 84.22, QED 0.62
Compound (SMILES): C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ATALOFNDEOCMKK-OITMNORJSA-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 534.43, ALogP 4.95, HBA 5, HBD 2, PSA 83.24, QED 0.44
Compound (SMILES): CCc1ccc2c(c1)C1(NN=C(c3ccccc3)S1)C(=O)N2
InChIKey: ICJWVAKZQXYHBB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.39, ALogP 3.05, HBA 4, HBD 2, PSA 53.49, QED 0.9
Compound (SMILES): CCc1ccc2c(c1)C1(NN=C(c3ccc(C)cc3)S1)C(=O)N2
InChIKey: KZYQYZPANJVPPY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 323.42, ALogP 3.36, HBA 4, HBD 2, PSA 53.49, QED 0.89
Compound (SMILES): CSc1nc(NC2CCCC2)c([N+](=O)[O-])c(NC2CCCC2)n1
InChIKey: GSGVDKOCBKBMGG-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBS5
Assay: Positive allosteric modulation at human GABA-B 1b expressed in CHO cells co-expressing rat GABA-B2 assessed as potentiation of GABA-induced inhibition of 7beta forskolin-stimulated cyclic AMP formation after 2 hrs in presence of 0.3 uM GABA relative to 100 uM GABA alone
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 337.45, ALogP 3.82, HBA 7, HBD 2, PSA 92.98, QED 0.35
Compound (SMILES): O=C(CCCc1ccc(-c2ccccc2F)cc1)Nc1ccc(O)cc1
InChIKey: ODYAQBDIXCVKAE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 349.41, ALogP 5.16, HBA 2, HBD 2, PSA 49.33, QED 0.6
Compound (SMILES): O=C(N[C@H]1CCCC[C@H]1NC(=O)c1ccc2c(Cl)c[nH]c2c1)c1ccc(-n2ccccc2=O)cc1
InChIKey: PMRPPULYFDNTHJ-XZOQPEGZSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein
Measurement: Ki = 8458 nM (pChEMBL 5.070000171661377)
Descriptors: MW 488.98, ALogP 4.44, HBA 4, HBD 3, PSA 95.99, QED 0.39
Compound (SMILES): O=C(N[C@H]1CCC[C@H]1NC(=O)c1ccc(Cl)s1)c1ccc(-n2ccccc2=O)cc1
InChIKey: QCPYHSAHOYXXQK-DLBZAZTESA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein
Measurement: Ki > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 441.94, ALogP 3.63, HBA 5, HBD 2, PSA 80.2, QED 0.63
Compound (SMILES): O=C(N[C@H]1CCC[C@H]1NC(=O)c1ccc(Cl)s1)c1ccc(N2CCCCC2=O)cc1
InChIKey: FIUKRBJFYYATCX-DLBZAZTESA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 445.97, ALogP 4, HBA 4, HBD 2, PSA 78.51, QED 0.73
Compound (SMILES): O=C(N[C@H]1CCC[C@H]1NC(=O)c1ccc(Cl)s1)c1ccc(C2(CN3CCCC3)CC2)cc1
InChIKey: GSQQRIKCCGDNLT-VQTJNVASSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 472.05, ALogP 4.61, HBA 4, HBD 2, PSA 61.44, QED 0.62
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1
InChIKey: QNZCBYKSOIHPEH-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 459.51, ALogP 2.7, HBA 6, HBD 1, PSA 110.76, QED 0.63
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)C1=C(O)C(CO)OC1=O
InChIKey: KZTSLHQKWLYYAC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 368.51, ALogP 4.77, HBA 5, HBD 2, PSA 83.83, QED 0.23
Compound (SMILES): N[C@@H](CSCC(=O)O)C(=O)O
InChIKey: GBFLZEXEOZUWRN-VKHMYHEASA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 179.2, ALogP -0.78, HBA 4, HBD 3, PSA 100.62, QED 0.51
Compound (SMILES): N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
InChIKey: DLMYFMLKORXJPO-FQEVSTJZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human N-terminal His6-tagged Eg5 (1 to 368 amino acid residues) motor domain basal ATPase activity expressed in Escherichia coli BL21 (DE3) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: Ki = 107.3 nM (pChEMBL 6.96999979019165)
Descriptors: MW 363.48, ALogP 4.12, HBA 3, HBD 2, PSA 63.32, QED 0.62
Compound (SMILES): COc1ccc(C(SC[C@H](N)C(=O)O)(c2ccccc2)c2ccccc2)cc1
InChIKey: QAINHNNAIDVCEZ-NRFANRHFSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human N-terminal His6-tagged Eg5 (1 to 368 amino acid residues) motor domain basal ATPase activity expressed in Escherichia coli BL21 (DE3) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: Ki = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 393.51, ALogP 4.13, HBA 4, HBD 2, PSA 72.55, QED 0.56
Compound (SMILES): O=C(O)CCCc1ccccc1
InChIKey: OBKXEAXTFZPCHS-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 164.2, ALogP 2.09, HBA 1, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): Nc1nc(O)c2ncn(CCCCC(F)(F)P(=O)(O)O)c2n1
InChIKey: JANQQPWTLXUSCD-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibition of calf PNP in presence of 1 mM phosphate
Measurement: IC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 337.22, ALogP 1.05, HBA 7, HBD 4, PSA 147.38, QED 0.45
Compound (SMILES): Nc1nc2c(CCCCC(F)(F)P(=O)(O)O)c[nH]c2c(=O)[nH]1
InChIKey: OISKFAFOKMNXNK-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human PNP in presence of 1 mM phosphate
Measurement: IC50 = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 336.24, ALogP 1.32, HBA 4, HBD 5, PSA 145.09, QED 0.4
Compound (SMILES): COc1ccc2cc(-c3c(-c4ccncc4)nc(-c4ccc([S+](C)[O-])cc4C)n3C)ccc2c1
InChIKey: BARYYLFEOIUPEY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 467.59, ALogP 6.02, HBA 5, HBD 0, PSA 63, QED 0.3
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
InChIKey: HJYYPODYNSCCOU-ODRIEIDWSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 697.78, ALogP 4.75, HBA 12, HBD 6, PSA 201.31, QED 0.14
Compound (SMILES): CC(C)C[C@H](NCCN)c1cccc(F)c1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1
InChIKey: CGANDSYNDFLFKG-RRPNLBNLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70596
Assay: Binding affinity at rat MC4R
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 592.59, ALogP 4.65, HBA 5, HBD 2, PSA 81.91, QED 0.4
Compound (SMILES): Cc1ccc(O)cc1Nc1ccnc2ccc(S(C)(=O)=O)cc12
InChIKey: BVHZLDLRNBQWRF-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of human full length PKMYT1 expressed in HEK293 cells using EFS (247 to 259 residues) as substrate after 1 hr by fluorescence polarization immunoasay
Measurement: Ki = 16.85 nM (pChEMBL 7.769999980926514)
Descriptors: MW 328.39, ALogP 3.4, HBA 5, HBD 2, PSA 79.29, QED 0.77
Compound (SMILES): CC(C)=CCc1c2c(c3occ(-c4ccc(O)cc4)c(=O)c3c1O)C=CC(C)(C)O2
InChIKey: DCTLJGWMHPGCOS-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 404.46, ALogP 5.56, HBA 5, HBD 2, PSA 79.9, QED 0.56
Compound (SMILES): CC(C)=CCc1c2c(c3occ(-c4ccc(O)c(O)c4)c(=O)c3c1O)C=CC(C)(C)O2
InChIKey: GHCZYXUOYFOXIP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 420.46, ALogP 5.27, HBA 6, HBD 3, PSA 100.13, QED 0.39
Compound (SMILES): Cc1c(C(=O)NCC(O)(CC2(C)CCCc3ccccc32)C(F)(F)F)cnn1-c1ccccc1
InChIKey: WKLXPIONPIEMBZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human A549 cells transfected with MMTV luciferase reporter gene assessed as inhibition of dexamethasone-induced activation
Measurement: IC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 471.52, ALogP 4.89, HBA 4, HBD 2, PSA 67.15, QED 0.54