lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1[nH]n(C(N)=S)c(=O)c1/N=N/c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: HJXHIVMJEZKFMO-ISLYRVAYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 394.48, ALogP 1.78, HBA 7, HBD 2, PSA 125.91, QED 0.6
Compound (SMILES): Cc1ccc(/N=N/c2c(C)[nH]n(C(N)=S)c2=O)cc1C
InChIKey: RHBXXKXINVFILS-FOCLMDBBSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 289.36, ALogP 2.61, HBA 5, HBD 2, PSA 88.53, QED 0.66
Compound (SMILES): Cc1ccc(/N=N/c2c(C)[nH]n(C(N)=S)c2=O)cc1
InChIKey: FVSXAAIFPCFSGC-CCEZHUSRSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 275.34, ALogP 2.3, HBA 5, HBD 2, PSA 88.53, QED 0.65
Compound (SMILES): Cc1[nH]n(C(N)=S)c(=O)c1/N=N/c1ccc(Br)cc1
InChIKey: KMUKJMGGGCHKSR-CCEZHUSRSA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 340.21, ALogP 2.75, HBA 5, HBD 2, PSA 88.53, QED 0.65
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1/N=N/c1c(-c2ccc([N+](=O)[O-])cc2)[nH]n(C(N)=S)c1=O
InChIKey: XXEYUOXFLCJITB-FMQUCBEESA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 427.4, ALogP 3.48, HBA 9, HBD 2, PSA 174.81, QED 0.27
Compound (SMILES): CC(=O)N(C)c1ccc(/N=N/c2c(C)[nH]n(C(N)=S)c2=O)cc1
InChIKey: DQHIXMIUPXATSX-WUKNDPDISA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 332.39, ALogP 1.97, HBA 6, HBD 2, PSA 108.84, QED 0.66
Compound (SMILES): Cc1[nH]n(C(N)=S)c(=O)c1/N=N/c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIKey: ATZWHNZFEADWAG-FMQUCBEESA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 422.54, ALogP 2.56, HBA 7, HBD 2, PSA 125.91, QED 0.58
Compound (SMILES): Cc1[nH]n(C(N)=S)c(=O)c1/N=N/c1ccc2ccccc2c1
InChIKey: HSKDLXQAHVYSFB-ISLYRVAYSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 311.37, ALogP 3.15, HBA 5, HBD 2, PSA 88.53, QED 0.56
Compound (SMILES): Cc1[nH]n(C(N)=S)c(=O)c1/N=N/c1cc(-c2ccc(Br)cc2)[nH]n1
InChIKey: KBMCQMGJQGUZHR-FMQUCBEESA-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 406.27, ALogP 3.14, HBA 6, HBD 3, PSA 117.21, QED 0.46
Compound (SMILES): O=C(Nc1ncc(-c2cc(C(F)F)nn2-c2c(Cl)cccc2Cl)s1)C1CC1
InChIKey: YBGGBHCJSAEIAS-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of recombinant LIMK2(unknown origin) expressed in HEK293 cells using NanoGlo substrate incubated for 2 hrs followed by substrate addition by NanoBRET assay
Measurement: IC50 = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 429.28, ALogP 5.59, HBA 5, HBD 1, PSA 59.81, QED 0.58
Compound (SMILES): CCn1nc(C)c(CNC(=O)c2ccc(OC)c(OC3CCN(C(C)C)CC3)c2)c1C
InChIKey: KLEAARUETMFQIW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 428.58, ALogP 3.71, HBA 6, HBD 1, PSA 68.62, QED 0.69
Compound (SMILES): C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(OCCO)c(OCCO)c4)oc4cc(OCCO)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: IYVFNTXFRYQLRP-VVSTWUKXSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 7522.8 nM (pChEMBL 5.119999885559082)
Descriptors: MW 742.68, ALogP -2.69, HBA 19, HBD 10, PSA 297.12, QED 0.08
Compound (SMILES): CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C
InChIKey: ZEMIJUDPLILVNQ-ZXFNITATSA-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 463.56, ALogP 1.32, HBA 8, HBD 2, PSA 128.03, QED 0.37
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccccc2OC)c1
InChIKey: ZAOJSRORLWWOMF-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: PubChem BioAssay. SAR analysis for compounds that inhibit the two-pore domain potassium channel TASK1- Selectivity assay against TASK3 (KCNK9): FluxOR Assay CRC.   (Class of assay: confirmatory) 
Measurement: IC50  3620 nM (pChEMBL 5.440999984741211)
Descriptors: MW 376.41, ALogP 4.21, HBA 4, HBD 2, PSA 76.66, QED 0.68
Compound (SMILES): Cc1cnc(-c2ccccc2C(C)C)nc1NCc1ccc(-n2ccnn2)cc1
InChIKey: VUIRVWPJNKZOSS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94782
Assay: Inhibition of human recombinant USP1 expressed in Escherichia coli BL21 (DE3) cells
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 384.49, ALogP 4.77, HBA 6, HBD 1, PSA 68.52, QED 0.52
Compound (SMILES): CCOc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1
InChIKey: LMPGHYHPVDOEQI-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: Inhibition of TASK-3 (unknown origin) expressed in HEK293 cells by QPatch assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 428.41, ALogP 5.61, HBA 3, HBD 2, PSA 67.43, QED 0.54
Compound (SMILES): Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n(C)c1=O
InChIKey: RWEVIPRMPFNTLO-UHFFFAOYSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15254
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.23, ALogP 1.83, HBA 6, HBD 3, PSA 92.59, QED 0.35
Compound (SMILES): C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: XYFPWWZEPKGCCK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Lanthscreen Eu Kinase Binding Assay : Lanthscreen Eu Kinase Binding assay for BMX is performed as described above for BTK except that 1 nM human recombinant full length TEC (His-tagged) kinase and 1 nM Alexa Fluor647-labeled Kinase Tracer #178 were used instead.Representative compounds of the present invention are assessed for inhibition of BTK, BMX, and TXK measuring phosphorylation of a substrate (Z′-LYTE assay, Life Technologies) and TEC measuring displacement of a tracer (Lanthscreen® Eu Kinase Binding assay, Life Technologies).
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 440.51, ALogP 4.22, HBA 7, HBD 1, PSA 99.16, QED 0.47
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)/N=C2\C=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc32)cc1
InChIKey: PHBQIHQMSMVNCI-SLEBQGDGSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 508.62, ALogP 4.22, HBA 5, HBD 1, PSA 109.74, QED 0.55
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(NC(=O)c3ccccc3OC(F)(F)F)c2)c1
InChIKey: PKFCOUBPBLEJMZ-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: Inhibition of TASK-3 (unknown origin) expressed in HEK293 cells by QPatch assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 414.38, ALogP 5.4, HBA 3, HBD 2, PSA 67.43, QED 0.59
Compound (SMILES): COc1ccc2[nH]c3c(=O)n(CCCCC(=O)NCCN4CCCC4)c(=S)[nH]c3c2c1
InChIKey: ABRYDOSFOASSTA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 443.57, ALogP 2.93, HBA 6, HBD 3, PSA 95.15, QED 0.35
Compound (SMILES): CN(C)CCc1c[nH]c2ccccc12.O=C(O)/C=C/C(=O)O
InChIKey: OHMVTPSXVQQKPA-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H] LSD from human recombinant 5-HT5A receptor expressed in CHO-K1 cells incubated for 60 mins by spectrophotometric analysis
Measurement: IC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 188.27, ALogP 2.27, HBA 1, HBD 1, PSA 19.03, QED 0.78
Compound (SMILES): CC(=O)OC(C)OC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1
InChIKey: ALIVXCSEERJYHU-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 330.36, ALogP 4.05, HBA 4, HBD 0, PSA 52.6, QED 0.61
Compound (SMILES): CNC(=C[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1
InChIKey: SGXXNSQHWDMGGP-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.47, ALogP 1.32, HBA 8, HBD 2, PSA 83.33, QED 0.38
Compound (SMILES): Cc1cnc(-c2ccccc2C(C)C)nc1NCC1CCN(c2cccnc2)CC1
InChIKey: KREXNTZCOVZMKX-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: O94782
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 401.56, ALogP 5.3, HBA 5, HBD 1, PSA 53.94, QED 0.61
Compound (SMILES): CC(C)c1ccccc1-c1ncc(F)c(NCc2ccc(-c3cccnc3)cc2)n1
InChIKey: WJOIKYCRIINXLC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: O94782
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 398.49, ALogP 6.08, HBA 4, HBD 1, PSA 50.7, QED 0.43
Compound (SMILES): Cc1ccc(-c2ccc(CNc3nc(-c4ccccc4C(C)C)ncc3C)cc2)cn1
InChIKey: OKTDDNGPJVMMAE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: O94782
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 408.55, ALogP 6.56, HBA 4, HBD 1, PSA 50.7, QED 0.39
Compound (SMILES): FC(F)(F)c1ccccc1-c1nc(NCC#Cc2cccnc2)c2ccccc2n1
InChIKey: KYOWVODGEUVLFO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: O94782
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 404.4, ALogP 5.17, HBA 4, HBD 1, PSA 50.7, QED 0.48
Compound (SMILES): FC(F)(F)c1ccccc1-c1nc(NCc2ccc(N3CCOCC3)cc2)c2ccccc2n1
InChIKey: KELVOQMKNLYABO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: O94782
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 464.49, ALogP 5.76, HBA 5, HBD 1, PSA 50.28, QED 0.41
Compound (SMILES): Cc1cnc(-c2ccccc2C(C)C)nc1NCc1ccc(-n2ccnn2)cc1
InChIKey: VUIRVWPJNKZOSS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: O94782
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 384.49, ALogP 4.77, HBA 6, HBD 1, PSA 68.52, QED 0.52
Compound (SMILES): Fc1ccccc1-c1nc(NCc2ccc(-c3cccnc3)cc2)c2ccccc2n1
InChIKey: MGHORTOKORHTFC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: O94782
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 406.46, ALogP 6.11, HBA 4, HBD 1, PSA 50.7, QED 0.38
Compound (SMILES): CC(C)c1ccccc1-c1ncc(N(C)C)c(NCc2ccc(-c3cccnc3)cc2)n1
InChIKey: IPNIYJAIHGHHOQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: O94782
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 423.56, ALogP 6.01, HBA 5, HBD 1, PSA 53.94, QED 0.39
Compound (SMILES): FC(F)(F)c1ccccc1-c1nc(NCc2ccc(C3CCCCC3)cc2)c2ccccc2n1
InChIKey: SUWHVEKITUQXAD-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: O94782
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 461.53, ALogP 7.98, HBA 3, HBD 1, PSA 37.81, QED 0.33
Compound (SMILES): CC(C)c1ccccc1-c1nc2c(c(NCc3ccc(-c4cccnc4)cc3)n1)CCNC2
InChIKey: KPYLMDNPJCIDHC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: O94782
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 435.58, ALogP 5.59, HBA 5, HBD 2, PSA 62.73, QED 0.41
Compound (SMILES): Cc1ccc(N2CCC(CNc3nc(-c4ccccc4C(C)C)ncc3C)CC2)cn1
InChIKey: JMABKMRDRXPQFY-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: O94782
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 415.59, ALogP 5.61, HBA 5, HBD 1, PSA 53.94, QED 0.57
Compound (SMILES): CC(C)c1ccccc1-c1nc(NCc2ccc(-c3cccnc3)cc2)c2occc2n1
InChIKey: CTWJXIOHGJUZQD-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: O94782
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 420.52, ALogP 6.69, HBA 5, HBD 1, PSA 63.84, QED 0.33
Compound (SMILES): Cc1cnc(-c2ccccc2C(C)C)nc1NCc1ccc(-n2ccnn2)cc1
InChIKey: VUIRVWPJNKZOSS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: O94782
Assay: Inhibition of human USP1/UAF1 in human H1299 cells assessed as reduction in colony formation after 7 days
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 384.49, ALogP 4.77, HBA 6, HBD 1, PSA 68.52, QED 0.52
Compound (SMILES): COc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc(OC)c1OC
InChIKey: CLWXOFDABYJHOI-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 33910 nM (pChEMBL 4.46999979019165)
Descriptors: MW 526.59, ALogP 4.47, HBA 7, HBD 2, PSA 103.27, QED 0.31
Compound (SMILES): Cc1cnc(-c2ccccc2C(C)C)nc1NCc1ccc(-n2ccnn2)cc1
InChIKey: VUIRVWPJNKZOSS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: O94782
Assay: Inhibition of USP1/UAF1 complex (unknown origin) by Ub-PCNA substrate assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 384.49, ALogP 4.77, HBA 6, HBD 1, PSA 68.52, QED 0.52
Compound (SMILES): Cc1cnc(-c2ccccc2C(C)C)nc1NCc1ccc(-n2ccnn2)cc1
InChIKey: VUIRVWPJNKZOSS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: O94782
Assay: Inhibition of USP1/UAF1 complex (unknown origin) assessed as reduction in K63-linked diUb cleavage by gel electrophoresis based orthogonal diUb cleavage assay
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 384.49, ALogP 4.77, HBA 6, HBD 1, PSA 68.52, QED 0.52
Compound (SMILES): COc1ccc(-c2cc(=O)n(-c3ccc([N+](=O)[O-])cc3)[nH]2)cc1
InChIKey: JOVRGUDJBLTHAM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 311.3, ALogP 2.75, HBA 5, HBD 1, PSA 90.16, QED 0.59
Compound (SMILES): CCOC(=O)c1ccc(-n2[nH]c(-c3ccccc3)cc2=O)cc1
InChIKey: NCYMTOGLPPVPKI-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 308.34, ALogP 3.01, HBA 4, HBD 1, PSA 64.09, QED 0.75
Compound (SMILES): COc1ccc(C(C[N+](=O)[O-])c2c(C)[nH]n(-c3ccccc3)c2=O)cc1
InChIKey: HIJKYNRPWPXDBH-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 8320 nM (pChEMBL 5.079999923706055)
Descriptors: MW 353.38, ALogP 2.89, HBA 5, HBD 1, PSA 90.16, QED 0.54
Compound (SMILES): O=c1c2c(O)cc(CSc3nnnn3-c3ccccc3)nc2[nH]n1-c1ccccc1
InChIKey: AGKYOODUQOEVHZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 417.45, ALogP 2.69, HBA 9, HBD 2, PSA 114.51, QED 0.42
Compound (SMILES): O=c1c2c(O)cc(CSc3ccc(Cl)cc3)nc2[nH]n1-c1ccccc1
InChIKey: UDYYPRWBKNVMLH-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 383.86, ALogP 4.37, HBA 5, HBD 2, PSA 70.91, QED 0.51
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C(C[N+](=O)[O-])c1ccc(Cl)cc1
InChIKey: RECNITXDQPJVBJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 357.8, ALogP 3.54, HBA 4, HBD 1, PSA 80.93, QED 0.56
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C(C[N+](=O)[O-])c1ccc(F)cc1
InChIKey: ZTFMVIJOPZLWHX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 341.34, ALogP 3.02, HBA 4, HBD 1, PSA 80.93, QED 0.57
Compound (SMILES): Cc1nn(-c2ccc(Cl)cc2)c(O)c1C(c1cccc(O)c1)c1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O
InChIKey: TWZRVXDHQOQAQT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 521.4, ALogP 5.87, HBA 6, HBD 3, PSA 96.07, QED 0.27
Compound (SMILES): Cc1cc(-n2[nH]c(C)c(C)c2=O)nc(-c2ccccc2O)n1
InChIKey: OXTSPOIPCTXDDI-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 296.33, ALogP 2.25, HBA 5, HBD 2, PSA 83.8, QED 0.76
Compound (SMILES): Cc1ccc(C(C[N+](=O)[O-])c2c(C)[nH]n(-c3ccccc3)c2=O)cc1
InChIKey: AVZIXPQZKUWQMG-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 337.38, ALogP 3.19, HBA 4, HBD 1, PSA 80.93, QED 0.57
Compound (SMILES): Nc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccccc1
InChIKey: DWHQAQRALOBRLS-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 279.3, ALogP 3.16, HBA 5, HBD 2, PSA 88.53, QED 0.72
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C(C[N+](=O)[O-])c1ccc(Br)cc1
InChIKey: MAYRVCMDSVVHFK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 402.25, ALogP 3.65, HBA 4, HBD 1, PSA 80.93, QED 0.52
Compound (SMILES): Nc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccc2c(c1)OCO2
InChIKey: RHQMZJQZXSCFLW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 323.31, ALogP 2.89, HBA 7, HBD 2, PSA 106.99, QED 0.72
Compound (SMILES): Cc1cc(C)c2c(=O)n(-c3ccccc3)[nH]c2n1
InChIKey: AIVMGHCZMXTOIM-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of recombinant LOXL2 (unknown origin) expressed in NS0 cells using diaminopentane as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorimetric method
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 239.28, ALogP 2.33, HBA 3, HBD 1, PSA 50.68, QED 0.71
Compound (SMILES): Cc1nn(-c2ccc(Cl)cc2)c(O)c1C(c1ccccc1O)c1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O
InChIKey: GVQLTUCACZGIMJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 521.4, ALogP 5.87, HBA 6, HBD 3, PSA 96.07, QED 0.27
Compound (SMILES): O=c1c2c(O)cc(-c3ccccc3)nc2[nH]n1-c1ccccc1
InChIKey: HSXYTJUAGNKMOQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 303.32, ALogP 3.09, HBA 4, HBD 2, PSA 70.91, QED 0.6
Compound (SMILES): COc1ccc(-c2cc(=O)n(CCC#N)[nH]2)cc1
InChIKey: NNGLOWXBQWIUHQ-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 3305 nM (pChEMBL 5.480000019073486)
Descriptors: MW 243.27, ALogP 1.77, HBA 4, HBD 1, PSA 70.81, QED 0.89
Compound (SMILES): Cc1cc(-c2c(C)[nH]n(-c3ccc(Cl)cc3)c2=O)[nH]n1
InChIKey: TXWHMWTZYKPLKT-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 288.74, ALogP 2.83, HBA 3, HBD 2, PSA 66.47, QED 0.76
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1cccc([N+](=O)[O-])c1O)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIKey: MJOHOGSCUVWOFH-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  31560 nM (pChEMBL 4.500999927520752)
Descriptors: MW 497.51, ALogP 4.06, HBA 7, HBD 3, PSA 138.95, QED 0.24
Compound (SMILES): COc1ccc(C(c2c(C)[nH]n(C(N)=S)c2=O)C(C#N)C#N)cc1
InChIKey: CDAJAHLLZBNYGW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 341.4, ALogP 1.38, HBA 6, HBD 2, PSA 120.62, QED 0.81
Compound (SMILES): CCOC(=O)c1cnc(-n2[nH]c(C)c(Cc3ccccc3)c2=O)[nH]c1=O
InChIKey: VOBINPUJPYFQKS-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  3401 nM (pChEMBL 5.4679999351501465)
Descriptors: MW 354.37, ALogP 1.32, HBA 6, HBD 2, PSA 109.84, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(N=Nc2c(CSc3ccccn3)[nH]n(-c3ccccc3)c2=O)cc1
InChIKey: POYVWYINJHISNE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 466.55, ALogP 3.92, HBA 8, HBD 2, PSA 135.56, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(N=Nc2c(-c3ccccc3)[nH]n(-c3nc(-c4ccccc4)cs3)c2=O)cc1
InChIKey: DGWGSCHQWGTPNT-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 502.58, ALogP 5.02, HBA 8, HBD 2, PSA 135.56, QED 0.32
Compound (SMILES): COc1ccc(-n2[nH]c(C)cc2=O)cc1
InChIKey: UBOYYMDMWZYJIE-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 204.23, ALogP 1.48, HBA 3, HBD 1, PSA 47.02, QED 0.81
Compound (SMILES): COc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc(OC)c1OC
InChIKey: CLWXOFDABYJHOI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 526.59, ALogP 4.47, HBA 7, HBD 2, PSA 103.27, QED 0.31
Compound (SMILES): Cc1[nH]n(-c2ncc(-c3ccccc3)s2)c(=O)c1C(c1ccc(Cl)cc1)C(C#N)C#N
InChIKey: BGAVJZLWCJRXEB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 445.94, ALogP 5.05, HBA 6, HBD 1, PSA 98.26, QED 0.46
Compound (SMILES): Cc1[nH]n(-c2nc(-c3ccccc3)cc(=O)[nH]2)c(=O)c1CCO
InChIKey: OJRDJBUJACVYFQ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 5610.1 nM (pChEMBL 5.25)
Descriptors: MW 312.33, ALogP 0.76, HBA 5, HBD 3, PSA 103.77, QED 0.66
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccccc1O
InChIKey: QMLOZOJEJRNFAL-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 294.31, ALogP 3.6, HBA 5, HBD 2, PSA 82.74, QED 0.72
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(=O)NC(=S)NC1=O
InChIKey: SFWRNQLOTDZVRJ-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 328.35, ALogP 0.39, HBA 5, HBD 3, PSA 95.99, QED 0.42
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1/C=C1/C(=O)NN(c2ccc(F)c(Cl)c2)C1=O
InChIKey: RYKIVIMLEWYOIC-GDNBJRDFSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 412.81, ALogP 2.73, HBA 4, HBD 2, PSA 87.2, QED 0.51
Compound (SMILES): CC(=O)/C=C(\O)c1c(C)[nH]n(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: NVPHOZNWDXEQGV-AUWJEWJLSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 375.84, ALogP 3.74, HBA 6, HBD 2, PSA 87.98, QED 0.54
Compound (SMILES): CC(C)(C)c1cc(=O)n(-c2ccccc2)[nH]1
InChIKey: UYIWWAIQDLOQOX-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  7950 nM (pChEMBL 5.099999904632568)
Descriptors: MW 216.28, ALogP 2.46, HBA 2, HBD 1, PSA 37.79, QED 0.78
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1Sc1ccc(Cl)cc1
InChIKey: RAJDNSGRBFIOLG-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 12220 nM (pChEMBL 4.909999847412109)
Descriptors: MW 316.81, ALogP 4.28, HBA 3, HBD 1, PSA 37.79, QED 0.78
Compound (SMILES): O=c1[nH][nH]c2cc(=O)n(-c3cccc(C(F)(F)F)c3)nc12
InChIKey: RVYWVPRFDFRPSQ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 296.21, ALogP 1.42, HBA 4, HBD 2, PSA 83.54, QED 0.71
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1ccc([N+](=O)[O-])cc1)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIKey: KFOMNSILEPOUOI-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BPW0
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for inhibitors of Protein Phosphatase 5 (PP5). (Class of assay: confirmatory) [Related pubchem assays: 2034 (Summary (PP5 inhibitors)), 1987 (Primary screen (PP5 inhibitors)), 2235 (Counterscreen (PP1 inhibitors in singlate))]
Measurement: IC50 = 9572 nM (pChEMBL 5.019999980926514)
Descriptors: MW 481.51, ALogP 4.35, HBA 6, HBD 2, PSA 118.72, QED 0.28
Compound (SMILES): Cc1[nH]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(=O)c1C
InChIKey: HLMSNQZZJAMDED-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 316.34, ALogP 2.81, HBA 6, HBD 1, PSA 93.82, QED 0.59
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1ccc(C(=O)O)cc1)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIKey: PFRXTDRRFFQXBY-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 2111 nM (pChEMBL 5.679999828338623)
Descriptors: MW 480.52, ALogP 4.14, HBA 5, HBD 3, PSA 112.88, QED 0.34
Compound (SMILES): COc1ccc(-n2nc3c(=O)[nH][nH]c3cc2=O)cc1
InChIKey: UUKNFTQIDSRUQI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39506.8 nM (pChEMBL 4.400000095367432)
Descriptors: MW 258.24, ALogP 0.41, HBA 5, HBD 2, PSA 92.77, QED 0.7
Compound (SMILES): CCc1c(C)[nH]n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)O)c2)c1=O
InChIKey: JGENNYXJIXQHAT-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 374.42, ALogP 3.08, HBA 5, HBD 2, PSA 101.39, QED 0.67
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1ccccc1[N+](=O)[O-])C(C#N)C#N
InChIKey: OARIAFKCQWDTON-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 9476 nM (pChEMBL 5.019999980926514)
Descriptors: MW 373.37, ALogP 3.18, HBA 6, HBD 1, PSA 128.51, QED 0.54
Compound (SMILES): Cc1[nH]n(C(C)(C)C)c(=O)c1Sc1ccc(Cl)cc1
InChIKey: ORJGIKCWFUFXCO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 296.82, ALogP 4.04, HBA 3, HBD 1, PSA 37.79, QED 0.91
Compound (SMILES): Cc1cc(=O)n(-c2ccc(C(=O)O)cc2)[nH]1
InChIKey: UCPCNLOLCYTUOE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 218.21, ALogP 1.17, HBA 3, HBD 2, PSA 75.09, QED 0.79
Compound (SMILES): CCOC(=O)Cc1cc(=O)n(-c2nc3ccccc3s2)[nH]1
InChIKey: IUZPZQBUWCLOSF-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 303.34, ALogP 1.88, HBA 6, HBD 1, PSA 76.98, QED 0.75
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1nccs1
InChIKey: DHFGPEKKZYFHOI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 285.33, ALogP 3.35, HBA 6, HBD 1, PSA 75.4, QED 0.75
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1cccc(C(=O)O)c1
InChIKey: ZSFHBUZPDGQFJX-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 8066 nM (pChEMBL 5.090000152587891)
Descriptors: MW 322.32, ALogP 3.59, HBA 5, HBD 2, PSA 99.81, QED 0.72
Compound (SMILES): Cc1[nH]n(-c2ncc(-c3ccc(Cl)cc3)s2)c(=O)c1C(c1ccc(Cl)cc1)C(C#N)C#N
InChIKey: MQKGOGPPNXCWRF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 480.38, ALogP 5.7, HBA 6, HBD 1, PSA 98.26, QED 0.4
Compound (SMILES): COC(=O)Cc1c(C)[nH]n(-c2cc(Cl)cc(Cl)c2)c1=O
InChIKey: PHQNBTLUDOHTEN-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 315.16, ALogP 2.5, HBA 4, HBD 1, PSA 64.09, QED 0.89
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccc2c(c1)OCCO2
InChIKey: RYJKCMGWKIWLDY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 336.35, ALogP 3.66, HBA 6, HBD 1, PSA 80.97, QED 0.74
Compound (SMILES): O=c1cc(-c2ccccc2)[nH]n1-c1nc2ccccc2[nH]1
InChIKey: ZQVWBWDSXXBVDK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 276.3, ALogP 2.71, HBA 3, HBD 2, PSA 66.47, QED 0.59
Compound (SMILES): COc1cccc(C(C[N+](=O)[O-])c2c(C)[nH]n(-c3ccccc3)c2=O)c1
InChIKey: VEMQQOYMUODDMI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 353.38, ALogP 2.89, HBA 5, HBD 1, PSA 90.16, QED 0.54
Compound (SMILES): CC(=O)c1c(CC(=O)O)[nH]n(-c2nc3ccccc3s2)c1=O
InChIKey: SFTAWANOILMJTF-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 317.33, ALogP 1.6, HBA 6, HBD 2, PSA 105.05, QED 0.71
Compound (SMILES): COC(=O)Cc1cc(=O)n(-c2nc3ccccc3s2)[nH]1
InChIKey: XGKLCYVTQPDOEK-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 289.32, ALogP 1.49, HBA 6, HBD 1, PSA 76.98, QED 0.74
Compound (SMILES): Cc1ccc(SCc2cc(O)c3c(=O)n(-c4ccccc4)[nH]c3n2)cc1
InChIKey: YFDNKJDNULXAFN-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 363.44, ALogP 4.02, HBA 5, HBD 2, PSA 70.91, QED 0.54
Compound (SMILES): Cc1cc(=O)n(-c2ccc3ccccc3n2)[nH]1
InChIKey: JWOSTXNRDXXHPH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 225.25, ALogP 2.02, HBA 3, HBD 1, PSA 50.68, QED 0.69
Compound (SMILES): COc1ccc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc1OC
InChIKey: OQZYZUJJBKGCEI-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 496.57, ALogP 4.46, HBA 6, HBD 2, PSA 94.04, QED 0.35
Compound (SMILES): COC(=O)Cc1cc(=O)n(-c2ccccc2)[nH]1
InChIKey: JZDMZJKOTLJYSI-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 232.24, ALogP 0.88, HBA 4, HBD 1, PSA 64.09, QED 0.8
Compound (SMILES): O=c1cc(-c2ccccc2)[nH]n1-c1nc2ccccc2s1
InChIKey: USKNSFTWIPDZFI-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 293.35, ALogP 3.44, HBA 4, HBD 1, PSA 50.68, QED 0.62