lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@](c1ccc(F)cc1F)(c1c[nH]c2c(NS(C)(=O)=O)cccc12)C1CC1
InChIKey: NOUXCOKPRXVTDP-HXUWFJFHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]methyltrienolone from human glucocorticoid receptor expressed in HEK293 cells
Measurement: Ki = 5.93 nM (pChEMBL 8.229999542236328)
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: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen 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): COc1ccc(F)cc1C(C)(C)CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F
InChIKey: NRXSCWKFYGUTJR-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 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: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in human adipocytes assessed as decrease in intracellular cAMP level by HTRF assay
Measurement: EC50 = 24.55 nM (pChEMBL 7.610000133514404)
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 Cleavage of Glucosylceramide. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in mammalian cells
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
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 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 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: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
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: Competitive inhibition of Clostridium botulinum full length BoNT/A light chain (1-448) using truncated SNAP 25 (141-206) peptide as substrate by LC/MS analysis
Measurement: Ki = 5600 nM (pChEMBL 5.25)
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: 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 > 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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8
Measurement: IC50 = 31738 nM (pChEMBL 4.5)
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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8
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: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 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: 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 = 28183.8 nM (pChEMBL 4.550000190734863)
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: 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 = 8912.5 nM (pChEMBL 5.050000190734863)
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: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: O75899
Assay: Activity at GABAB 1b/2 receptor expressed in CHO-K1 cells assessed as effect on glutamate-induced [35S]GTP-gamma-S binding
Measurement: EC50 = 741.31 nM (pChEMBL 6.130000114440918)
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: 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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 349.41, ALogP 5.16, HBA 2, HBD 2, PSA 49.33, QED 0.6
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1
InChIKey: QNZCBYKSOIHPEH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 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: 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 = 14125.4 nM (pChEMBL 4.849999904632568)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, 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 human Eg5 catalytic domain basal ATPase activity after 25 mins by spectrophotometric analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
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 Eg5 assessed as inhibition ATP hydrolysis by ATPase assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
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: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Compound was evaluated for inhibition of human CNR1 in an in vitro assay with cellular components measured by membrane filtration, radioligand displacement assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 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), Homo sapiens
UniProt: P00491
Assay: Inhibition of human PNP in presence of 1 mM phosphate
Measurement: IC50 = 20.2 nM (pChEMBL 7.699999809265137)
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: Ki = 8.1 nM (pChEMBL 8.09000015258789)
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: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity at human MC5R
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
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: IC50 = 177 nM (pChEMBL 6.75)
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: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
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: 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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 420.46, ALogP 5.27, HBA 6, HBD 3, PSA 100.13, QED 0.39
Compound (SMILES): Cc1c(S(=O)(=O)NCC(O)(CC2(C)CCCc3ccccc32)C(F)(F)F)cnn1-c1ccccc1
InChIKey: AUZUBZUZHSEFBR-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 < 1000 nM (pChEMBL 6)
Descriptors: MW 507.58, ALogP 4.44, HBA 5, HBD 2, PSA 84.22, QED 0.5
Compound (SMILES): C[C@@](c1ccc(F)cc1F)(c1c[nH]c2c(NS(C)(=O)=O)cccc12)C1CC1
InChIKey: NOUXCOKPRXVTDP-HXUWFJFHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]methyltrienolone from human androgen receptor expressed in HEK293 cells
Measurement: Ki = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 390.46, ALogP 4.53, HBA 2, HBD 2, PSA 61.96, QED 0.67
Compound (SMILES): Cc1cc(C(=O)O)n[nH]1
InChIKey: WSMQKESQZFQMFW-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in human adipocytes assessed as decrease in intracellular cAMP level by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
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: Inhibition of wild type glucocerebrosidase in human spleen homogenate using 4-methylumbellifereno-Glc as substrate incubated for 5 mins prior to substrate addition measured after 20 mins by fluorimetric analysis
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 expressed in mammalian cells
Measurement: IC50 = 6980 nM (pChEMBL 5.159999847412109)
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: MAP kinase-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16644
Assay: Activity against human MAPK3
Measurement: IC50 = 4520 nM (pChEMBL 5.340000152587891)
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 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 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: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory concentration against rabbit muscle glycogen phosphorylase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
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 recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by reverse-phase HPLC analysis
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
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: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 242.67, ALogP 0.29, HBA 3, HBD 3, PSA 92.81, QED 0.7
Compound (SMILES): CC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: VAZAPHZUAVEOMC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant full length HDAC1 using fluorogenic substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
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: 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 > 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: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
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: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
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: 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 = 891.3 nM (pChEMBL 6.050000190734863)
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, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 349.41, ALogP 5.16, HBA 2, HBD 2, PSA 49.33, QED 0.6
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1
InChIKey: QNZCBYKSOIHPEH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 459.51, ALogP 2.7, HBA 6, HBD 1, PSA 110.76, QED 0.63
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: Compound was evaluated for inhibition of 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 microtubule-stimulated ATPase activity of N-terminal His-6-tagged human wild type Eg5 (1 to 368) expressed in Escherichia coli BL21 by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: IC50 = 352 nM (pChEMBL 6.449999809265137)
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 Eg5 basal ATPase activity
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
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: 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 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 0.025 mM phosphate
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
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 1 mM phosphate
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
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: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET
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): 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: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 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: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at ghrelin receptor
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
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 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: IC50 = 775 nM (pChEMBL 6.110000133514404)
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: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using p-nitrophenyl phosphate as substrate by spectrophotometric analysis
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
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: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 420.46, ALogP 5.27, HBA 6, HBD 3, PSA 100.13, QED 0.39
Compound (SMILES): Cc1c(S(=O)(=O)NCC(O)(CC2(C)CCCc3ccccc32)C(F)(F)F)cnn1-c1ccccc1
InChIKey: AUZUBZUZHSEFBR-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 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 507.58, ALogP 4.44, HBA 5, HBD 2, PSA 84.22, QED 0.5
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: Displacement of [3H]methyltrienolone from human mineralocorticoid receptor expressed in HEK293 cells
Measurement: Ki = 0.319 nM (pChEMBL 9.5)
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: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor
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: 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 = 460 nM (pChEMBL 6.340000152587891)
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: Inhibition of glucocerebrosidase N370S mutant using 4-methylumbellifereno-Glc as substrate incubated for 5 mins prior to substrate addition measured after 20 mins by fluorimetric analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 expressed in mammalian cells
Measurement: IC50 = 3640 nM (pChEMBL 5.440000057220459)
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: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Activity against human dopamine transporter
Measurement: IC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 445.52, ALogP 3.76, HBA 6, HBD 2, PSA 100.79, QED 0.58
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: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed as reduction of cortisone to cortisol conversion by scintillation counting
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
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 BoNT/A light chain using SNAPtide as substrate by FRET based assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 242.67, ALogP 0.29, HBA 3, HBD 3, PSA 92.81, QED 0.7
Compound (SMILES): CC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: VAZAPHZUAVEOMC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of HDAC5
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
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: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
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: 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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 323.42, ALogP 3.36, HBA 4, HBD 2, PSA 53.49, QED 0.89
Compound (SMILES): O=C(CCCc1ccc(-c2ccccc2F)cc1)Nc1ccc(O)cc1
InChIKey: ODYAQBDIXCVKAE-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 349.41, ALogP 5.16, HBA 2, HBD 2, PSA 49.33, QED 0.6
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1
InChIKey: QNZCBYKSOIHPEH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
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): N[C@@H](CSCC(=O)O)C(=O)O
InChIKey: GBFLZEXEOZUWRN-VKHMYHEASA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
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 Eg5 assessed as inhibition ATP hydrolysis by ATPase assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
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 His-tagged KSP motor domain (1 to 369) (unknown origin) assessed as inhibition of microtubule-stimulated KSP ATPase activity preincuabted for 30 mins followed by ATP addition measured after 15 mins by Kinase-Glo assay
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
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: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human HTR6 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 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), Homo sapiens
UniProt: P00491
Assay: Inhibition of human PNP in presence of 1 mM phosphate
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
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 1 mM phosphate
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
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: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl kinase
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): 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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 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), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
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: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase in Sf9 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive inhibition of human recombinant PTP1B using p-nitrophenyl phosphate as substrate by spectrophotometry based Lineweaver-Burk plot
Measurement: Ki = 29900 nM (pChEMBL 4.519999980926514)
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: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 420.46, ALogP 5.27, HBA 6, HBD 3, PSA 100.13, QED 0.39
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: Displacement of [3H]methyltrienolone from human progesterone receptor expressed in HEK293 cells
Measurement: Ki = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 390.46, ALogP 4.53, HBA 2, HBD 2, PSA 61.96, QED 0.67
Compound (SMILES): Cc1cc(C(=O)O)n[nH]1
InChIKey: WSMQKESQZFQMFW-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Activation of GPR109A receptor in CHOK1 cells assessed as ERK1/2 MAP kinase activation by ELISA
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
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: Inhibition of wild type glucocerebrosidase using 4-methylumbellifereno-Glc as substrate incubated for 5 mins prior to substrate addition measured after 20 mins by fluorimetric analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 364.84, ALogP 2.28, HBA 8, HBD 3, PSA 95.43, QED 0.69
Compound (SMILES): C[C@H]1CN(c2ccc(C(=O)Nc3ccccc3N)cn2)CCN1C(=O)OCc1ccccc1
InChIKey: UQKHQHYWAJFGDY-SFHVURJKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Activity against human serotonin transporter
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 445.52, ALogP 3.76, HBA 6, HBD 2, PSA 100.79, QED 0.58
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: 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 = 35481.3 nM (pChEMBL 4.449999809265137)
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 Botulinum neurotoxins A (1-425) light chain using 66-mer peptide substrate measured after 10 mins by 66-mer LC-MS based assay
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
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: 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 242.67, ALogP 0.29, HBA 3, HBD 3, PSA 92.81, QED 0.7
Compound (SMILES): CC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: VAZAPHZUAVEOMC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin)
Measurement: IC50 = 729 nM (pChEMBL 6.139999866485596)
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 > 20000 nM (pChEMBL 4.698999881744385)
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: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
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: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 245 nM (pChEMBL 6.610000133514404)
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: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 323.42, ALogP 3.36, HBA 4, HBD 2, PSA 53.49, QED 0.89
Compound (SMILES): O=C(CCCc1ccc(-c2ccccc2F)cc1)Nc1ccc(O)cc1
InChIKey: ODYAQBDIXCVKAE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 349.41, ALogP 5.16, HBA 2, HBD 2, PSA 49.33, QED 0.6
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1
InChIKey: QNZCBYKSOIHPEH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
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): N[C@@H](CSCC(=O)O)C(=O)O
InChIKey: GBFLZEXEOZUWRN-VKHMYHEASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 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 Eg5 ATPase activity
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 363.48, ALogP 4.12, HBA 3, HBD 2, PSA 63.32, QED 0.62
Compound (SMILES): O=C(O)CCCc1ccccc1
InChIKey: OBKXEAXTFZPCHS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human HTR7 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 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), Homo sapiens
UniProt: P00491
Assay: Inhibition of human erythrocyte PNP
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 337.22, ALogP 1.05, HBA 7, HBD 4, PSA 147.38, QED 0.45