lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)CCCN(c1ccccc1)C1Cc2ccccc2C1
InChIKey: NZLBHDRPUJLHCE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 322.5, ALogP 4.39, HBA 2, HBD 0, PSA 6.48, QED 0.71
Compound (SMILES): O=C(O)Cc1ccc(C(=O)c2cccs2)s1
InChIKey: GXIVCKLEGLOTPH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 252.32, ALogP 2.67, HBA 4, HBD 1, PSA 54.37, QED 0.85
Compound (SMILES): Cc1ccccc1-n1c(Cn2cnc3c(N)ncnc32)nc2cccc(C)c2c1=O
InChIKey: GNWHRHGTIBRNSM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of p110delta
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 397.44, ALogP 2.77, HBA 8, HBD 1, PSA 104.51, QED 0.5
Compound (SMILES): COc1ccccc1-n1c(CSc2ncnc3[nH]cnc23)nc2cccc(Cl)c2c1=O
InChIKey: UMMYTDJYDSTEMB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 450.91, ALogP 4.01, HBA 8, HBD 1, PSA 98.58, QED 0.32
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5ccccc5nc4N4CCN(C)CC4)c4ncnc(N)c34)cc2s1
InChIKey: PROYLAOFEKHQGS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O00750
Assay: Inhibition Assay: Class I PI3-Ks can be either purchased (p110α/p85α, p110β/p85α, p110δ/p85α from Upstate, and p110γ from Sigma) or expressed as previously described (Knight et al., 2004). IC50 values are measured using either a standard TLC assay for lipid kinase activity (described below) or a high-throughput membrane capture assay. Kinase reactions are performed by preparing a reaction mixture containing kinase, inhibitor (2% DMSO final concentration), buffer (25 mM HEPES, pH 7.4, 10 mM MgCl2), and freshly sonicated phosphatidylinositol (100 μg/ml). Reactions are initiated by the addition of ATP containing 10 μCi of γ-32P-ATP to a final concentration 10 or 100 μM and allowed to proceed for 5 minutes at room temperature. For TLC analysis, reactions are then terminated by the addition of 105 l 1N HCl followed by 160 μl CHCl3:MeOH (1:1). The biphasic mixture is vortexed, briefly centrifuged, and the organic phase is transferred to a new tube using a gel loading pipette tip precoated with CHCl3. This extract is spotted on TLC plates and developed for 3-4 hours in a 65:35 solution of n-propanol:1M acetic acid. The TLC plates are then dried, exposed to a phosphorimager screen (Storm, Amersham), and quantitated. For each compound, kinase activity is measured at 10-12 inhibitor concentrations representing two-fold dilutions from the highest concentration tested (typically, 200 μM). For compounds showing significant activity, IC50 determinations are repeated two to four times, and the reported value is the average of these independent measurements.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 564.68, ALogP 3.99, HBA 11, HBD 2, PSA 130.98, QED 0.32
Compound (SMILES): CN1[C@@H]2CC[C@H]1CC(O[C@@H](c1ccccc1)c1ccccc1N)C2
InChIKey: KZFDKINRISJFCO-APZTZJSISA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 322.45, ALogP 4, HBA 3, HBD 1, PSA 38.49, QED 0.86
Compound (SMILES): O=C(NCCO[C@@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](O)[C@@H]1OP(=O)(O)O)NCCO[C@@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O[PH](O)(O)O)[C@@H](O)[C@@H]1OP(=O)(O)O
InChIKey: VZXIHMMJDSBIEQ-LHSKIUOISA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29994
Assay: Displacement of [3H]IP3 from rat recombinant IP3R1 N-terminal residue (1-604) R36E mutant expressed in chicken DT40 cells by equilibrium competitive binding assay
Measurement: Kd = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 954.33, ALogP -7.31, HBA 21, HBD 19, PSA 544.23, QED 0.04
Compound (SMILES): CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C
InChIKey: XLMALTXPSGQGBX-GCJKJVERSA-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 339.48, ALogP 4.28, HBA 3, HBD 0, PSA 29.54, QED 0.67
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nccn21
InChIKey: RZRDQZQPTISYKY-JWXFUTCRSA-N
Target: Alpha-1,2-mannosidase (BT_3965) (SINGLE PROTEIN), Bacteroides thetaiotaomicron
UniProt: Q8A0Q6
Assay: Inhibition of Bacteroides thetaiotaomicron GH92 alpha-mannosidase 3965 assessed as reduction of mannose release using 4NP-mannopyranoside substrate
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 200.19, ALogP -1.81, HBA 6, HBD 4, PSA 98.74, QED 0.43
Compound (SMILES): O=C(/C=C/c1ccc(C(=O)N/N=C/c2ccc(O)c(O)c2O)cc1)NO
InChIKey: KGDMFBRXTHKRPA-GRCJMCHGSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human HDAC7
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 357.32, ALogP 1.09, HBA 7, HBD 6, PSA 151.48, QED 0.15
Compound (SMILES): Cn1c(/C=C/C(=O)NO)ccc1C(=O)Cc1ccccc1
InChIKey: YYAOCLJWLGXHIZ-CSKARUKUSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human HDAC7
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 284.31, ALogP 1.97, HBA 4, HBD 2, PSA 71.33, QED 0.38
Compound (SMILES): CCN(CC)Cc1ccc2cc(COC(=O)Nc3ccc(C(=O)NO)cc3)ccc2c1
InChIKey: YALNUENQHAQXEA-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human HDAC7
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 421.5, ALogP 4.55, HBA 5, HBD 3, PSA 90.9, QED 0.37
Compound (SMILES): CC(C)NC(=N)NC(=N)Nc1ccc(Cl)c(Cl)c1
InChIKey: ISZNZKHCRKXXAU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 288.18, ALogP 2.86, HBA 2, HBD 5, PSA 83.79, QED 0.43
Compound (SMILES): C#C[C@]1(O)C=C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC
InChIKey: SIGSPDASOTUPFS-XUDSTZEESA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 310.44, ALogP 3.66, HBA 2, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): CCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1
InChIKey: PPAIMZHKIXDJRN-FMDGEEDCSA-N
Target: Beta-hexosaminidase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P07686
Assay: Inhibition of human beta hexosaminidase assessed as inhibitory constant using 4-methylumbelliferyl N-acetyl-beta-D-glucosaminide dihydrate as substrate measured every 60 sec for 45 mins by fluorescence spectrophotometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 248.3, ALogP -1.49, HBA 7, HBD 4, PSA 94.31, QED 0.48
Compound (SMILES): O=C(O)c1cccc(-c2nc3ccccc3[nH]2)c1
InChIKey: BQKXFNQLZLSSEP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 238.25, ALogP 2.93, HBA 2, HBD 2, PSA 65.98, QED 0.72
Compound (SMILES): N#Cc1ccsc1NC(=O)c1ccccn1
InChIKey: XNEHUAKGYXQSBF-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: Giardia lamblia growth inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 229.26, ALogP 2.27, HBA 4, HBD 1, PSA 65.78, QED 0.86
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(OC)c2)cc1
InChIKey: JVSYKMQEVJDAIF-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 257.29, ALogP 2.96, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): COc1cccc(NC(=O)c2ccco2)c1
InChIKey: ARJHLCDDEHJQRC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 217.22, ALogP 2.54, HBA 3, HBD 1, PSA 51.47, QED 0.86
Compound (SMILES): COc1ccc(NC(=O)c2ccc(OC)cc2)cc1
InChIKey: QHJITBHWXMRQAX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 257.29, ALogP 2.96, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): O=C1NC(=O)/C(=C2/C(=O)Nc3ccccc32)S1
InChIKey: SKRVRVSQHUZLBW-FPLPWBNLSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 246.25, ALogP 1.33, HBA 4, HBD 2, PSA 75.27, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC1(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: PVNAJCHBKOKIIB-KKYBWPPWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DPDPE from rat mu opioid receptor
Measurement: IC50 = 4365.16 nM (pChEMBL 5.360000133514404)
Descriptors: MW 1267.43
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC1(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: PVNAJCHBKOKIIB-BHXQQXLMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor
Measurement: IC50 = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 1267.43
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC(C)(C)[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: DKZNWZVQLFXZER-YRMIJQASSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 1477.71
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC(C)(C)[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: DKZNWZVQLFXZER-JHOFKJSISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor
Measurement: IC50 = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 1477.71
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)O)N(C)C
InChIKey: MDTMCHLPEWCDEO-SFTDATJTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 396.49, ALogP 2.52, HBA 4, HBD 2, PSA 81.08, QED 0.81
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1OCCOCCN(C)C
InChIKey: AULLUGALUBVBDD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of methyl transferase activity of G9a assessed as inhibition of H3K9 methylation by chemiluminescence based oxygen tunneling assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 515.7, ALogP 2.24, HBA 10, HBD 1, PSA 78.46, QED 0.45
Compound (SMILES): N#Cc1ccccc1-c1cc(-c2ccccn2)cn(-c2ccccc2)c1=O
InChIKey: PRMWGUBFXWROHD-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 349.39, ALogP 4.44, HBA 4, HBD 0, PSA 58.68, QED 0.55
Compound (SMILES): Cc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2C)C3)cn1
InChIKey: SZNYUUZOQHNEKB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant
Measurement: IC50 = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 547.54, ALogP 6.08, HBA 6, HBD 2, PSA 103.35, QED 0.31
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(Nc3ccccc3)nc2N(C)C1=O
InChIKey: JWXZQEPPXRGVKZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: Inhibition of GCK (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 532.53, ALogP 6.38, HBA 5, HBD 2, PSA 90.46, QED 0.31
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: RXZBMPWDPOLZGW-XMRMVWPWSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 837.06, ALogP 2.21, HBA 17, HBD 5, PSA 216.89, QED 0.08
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: LMXOHSDXUQEUSF-YECHIGJVSA-N
Target: NS5 (SINGLE PROTEIN), Zika virus
UniProt: A0A143MHK7
Assay: Inhibition of Zika virus MTase (4 to 278 residues) expressed in Escherichia coli T7 using GpppAC4 as substrate in presence of [3H]SAM incubated for 30 mins by liquid scintillation counter method
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 381.39, ALogP -2.06, HBA 11, HBD 6, PSA 208.65, QED 0.31
Compound (SMILES): NCCNCCCNCCN
InChIKey: UWMHHZFHBCYGCV-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human carbonic anhydrase 5A by stopped flow CO2 hydration method
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 160.26, ALogP -1.53, HBA 4, HBD 4, PSA 76.1, QED 0.33
Compound (SMILES): CN(C)CCN(C)CCN(C)CCN(C)C
InChIKey: DWFKOMDBEKIATP-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 by stopped flow CO2 hydration method
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 230.4, ALogP -0.03, HBA 4, HBD 0, PSA 12.96, QED 0.55
Compound (SMILES): NCCNc1cccc2ccccc12
InChIKey: NULAJYZBOLVQPQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydration method
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 186.26, ALogP 2.21, HBA 2, HBD 2, PSA 38.05, QED 0.77
Compound (SMILES): O=C(NCCCNCCCCNCCCNC(=O)C(F)(F)F)C(F)(F)F
InChIKey: RYJYHDWBXOJJKP-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 by stopped flow CO2 hydration method
Measurement: Ki = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 394.36, ALogP 1.08, HBA 4, HBD 4, PSA 82.26, QED 0.28
Compound (SMILES): O=C1C(Cl)=C(Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)C(=O)c2ccccc21
InChIKey: QRPKNPKHGNUFGK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 439.88, ALogP 3.82, HBA 6, HBD 2, PSA 105.23, QED 0.63
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2cccc(OC)c2)c1
InChIKey: CEMSMUYIQPCAOH-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 14644.39 nM (pChEMBL 4.829999923706055)
Descriptors: MW 285.3, ALogP 2.73, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): CC(C)S(=O)(=O)N[C@H]1Cc2ccc(-c3ccc(F)nc3)cc2C1
InChIKey: QXQSUBKWSHMXDP-INIZCTEOSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Activation of human GluR2 flip isoform expressed in HEK293 cells assessed as increase of glutamate-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 334.42, ALogP 2.68, HBA 3, HBD 1, PSA 59.06, QED 0.87
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2cccc(OC)c2)cc1
InChIKey: KHKSGOZKLITAPF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 285.3, ALogP 2.73, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2ccco2)cc1
InChIKey: NMTSYEXYLBWACN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 245.23, ALogP 2.32, HBA 4, HBD 1, PSA 68.54, QED 0.84
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(C)c2)cc1
InChIKey: DOEUHYAIQRIZIY-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 241.29, ALogP 3.26, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(C)cc2)c1
InChIKey: BIJLHGLTLCKSIT-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 241.29, ALogP 3.26, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(O)c(CN(C)C)c12
InChIKey: KCFYEAOKVJSACF-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 477.42, ALogP 5.18, HBA 6, HBD 1, PSA 54.7, QED 0.38
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3cccc(S(F)(F)(F)(F)F)c3)C2)n1C
InChIKey: WHOZDXFLKLSAJU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 521.58, ALogP 6.19, HBA 7, HBD 0, PSA 59.98, QED 0.2
Compound (SMILES): O=C1Cc2ccccc2C(=O)N1
InChIKey: QGNQEODJYRGEJX-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PubChem BioAssay. Caspase 3 Counterscreen for Selectivity Fluorescent Measured in Biochemical System Using Plate Reader - 7052-03_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 161.16, ALogP 0.5, HBA 2, HBD 1, PSA 46.17, QED 0.56
Compound (SMILES): CC1OC(CC(=O)O)CC2=C1C(=O)c1c(O)cccc1C2=O
InChIKey: ZCJHPTKRISJQTN-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.28, ALogP 1.72, HBA 5, HBD 2, PSA 100.9, QED 0.86
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)NCc3ccco3)sc2n1
InChIKey: XTLOKLFSWDKPNP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 301.37, ALogP 3.02, HBA 5, HBD 2, PSA 81.15, QED 0.78
Compound (SMILES): CCN(CC)CCCN(c1ccccc1)C1Cc2ccccc2C1
InChIKey: NZLBHDRPUJLHCE-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 322.5, ALogP 4.39, HBA 2, HBD 0, PSA 6.48, QED 0.71
Compound (SMILES): O=C(O)Cc1ccc(C(=O)c2cccs2)s1
InChIKey: GXIVCKLEGLOTPH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 252.32, ALogP 2.67, HBA 4, HBD 1, PSA 54.37, QED 0.85
Compound (SMILES): Cc1ccccc1-n1c(Cn2cnc3c(N)ncnc32)nc2cccc(C)c2c1=O
InChIKey: GNWHRHGTIBRNSM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of p110delta
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 397.44, ALogP 2.77, HBA 8, HBD 1, PSA 104.51, QED 0.5
Compound (SMILES): CN1[C@@H]2CC[C@H]1CC(O[C@@H](c1ccccc1)c1ccccc1N)C2
InChIKey: KZFDKINRISJFCO-APZTZJSISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 322.45, ALogP 4, HBA 3, HBD 1, PSA 38.49, QED 0.86
Compound (SMILES): O=C(NCCO[C@@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](O)[C@@H]1OP(=O)(O)O)NCCO[C@@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O[PH](O)(O)O)[C@@H](O)[C@@H]1OP(=O)(O)O
InChIKey: VZXIHMMJDSBIEQ-LHSKIUOISA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29994
Assay: Displacement of [3H]IP3 from rat recombinant IP3R1 N-terminal residue (1-604) K127E mutant expressed in chicken DT40 cells by equilibrium competitive binding assay
Measurement: Kd = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 954.33, ALogP -7.31, HBA 21, HBD 19, PSA 544.23, QED 0.04
Compound (SMILES): CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C
InChIKey: XLMALTXPSGQGBX-GCJKJVERSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.48, ALogP 4.28, HBA 3, HBD 0, PSA 29.54, QED 0.67
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nccn21
InChIKey: RZRDQZQPTISYKY-JWXFUTCRSA-N
Target: Alpha-1,2-mannosidase (BT_3990) (SINGLE PROTEIN), Bacteroides thetaiotaomicron
UniProt: Q8A0N1
Assay: Inhibition of Bacteroides thetaiotaomicron GH92 alpha-mannosidase 3990 assessed as reduction of mannose release using 4NP-mannopyranoside substrate
Measurement: Ki = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 200.19, ALogP -1.81, HBA 6, HBD 4, PSA 98.74, QED 0.43
Compound (SMILES): O=C(/C=C/c1ccc(C(=O)N/N=C/c2ccc(O)c(O)c2O)cc1)NO
InChIKey: KGDMFBRXTHKRPA-GRCJMCHGSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Activity of human HDAC8
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 357.32, ALogP 1.09, HBA 7, HBD 6, PSA 151.48, QED 0.15
Compound (SMILES): Cn1c(/C=C/C(=O)NO)ccc1C(=O)Cc1ccccc1
InChIKey: YYAOCLJWLGXHIZ-CSKARUKUSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Activity of human HDAC8
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 284.31, ALogP 1.97, HBA 4, HBD 2, PSA 71.33, QED 0.38
Compound (SMILES): CCN(CC)Cc1ccc2cc(COC(=O)Nc3ccc(C(=O)NO)cc3)ccc2c1
InChIKey: YALNUENQHAQXEA-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Activity of human HDAC8
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 421.5, ALogP 4.55, HBA 5, HBD 3, PSA 90.9, QED 0.37
Compound (SMILES): CC(C)NC(=N)NC(=N)Nc1ccc(Cl)c(Cl)c1
InChIKey: ISZNZKHCRKXXAU-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 288.18, ALogP 2.86, HBA 2, HBD 5, PSA 83.79, QED 0.43
Compound (SMILES): C#C[C@]1(O)C=C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC
InChIKey: SIGSPDASOTUPFS-XUDSTZEESA-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 = 14870 nM (pChEMBL 4.829999923706055)
Descriptors: MW 310.44, ALogP 3.66, HBA 2, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): CCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1
InChIKey: PPAIMZHKIXDJRN-FMDGEEDCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK-0499 from human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 248.3, ALogP -1.49, HBA 7, HBD 4, PSA 94.31, QED 0.48
Compound (SMILES): O=C(O)c1cccc(-c2nc3ccccc3[nH]2)c1
InChIKey: BQKXFNQLZLSSEP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 238.25, ALogP 2.93, HBA 2, HBD 2, PSA 65.98, QED 0.72
Compound (SMILES): N#Cc1ccsc1NC(=O)c1ccccn1
InChIKey: XNEHUAKGYXQSBF-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 229.26, ALogP 2.27, HBA 4, HBD 1, PSA 65.78, QED 0.86
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(OC)c2)cc1
InChIKey: JVSYKMQEVJDAIF-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 257.29, ALogP 2.96, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): COc1cccc(NC(=O)c2ccco2)c1
InChIKey: ARJHLCDDEHJQRC-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 217.22, ALogP 2.54, HBA 3, HBD 1, PSA 51.47, QED 0.86
Compound (SMILES): COc1ccc(NC(=O)c2ccc(OC)cc2)cc1
InChIKey: QHJITBHWXMRQAX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 257.29, ALogP 2.96, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): O=C1NC(=O)/C(=C2/C(=O)Nc3ccccc32)S1
InChIKey: SKRVRVSQHUZLBW-FPLPWBNLSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 246.25, ALogP 1.33, HBA 4, HBD 2, PSA 75.27, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC1(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: PVNAJCHBKOKIIB-KKYBWPPWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P frome human NK1 receptor
Measurement: IC50 = 0.0123 nM (pChEMBL 10.90999984741211)
Descriptors: MW 1267.43
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC1(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: PVNAJCHBKOKIIB-BHXQQXLMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DPDPE from rat mu opioid receptor
Measurement: IC50 = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 1267.43
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC(C)(C)[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: DKZNWZVQLFXZER-YRMIJQASSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DPDPE from rat mu opioid receptor
Measurement: IC50 = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 1477.71
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC(C)(C)[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: DKZNWZVQLFXZER-JHOFKJSISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DPDPE from rat mu opioid receptor
Measurement: IC50 = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 1477.71
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1OCCOCCN(C)C
InChIKey: AULLUGALUBVBDD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a in human MDA-MB-231 cells assessed as reduction of H3K9me2 after 48 hrs by In-Cell Western assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 515.7, ALogP 2.24, HBA 10, HBD 1, PSA 78.46, QED 0.45
Compound (SMILES): N#Cc1ccccc1-c1cc(-c2ccccn2)cn(-c2ccccc2)c1=O
InChIKey: PRMWGUBFXWROHD-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 349.39, ALogP 4.44, HBA 4, HBD 0, PSA 58.68, QED 0.55
Compound (SMILES): Cc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2C)C3)cn1
InChIKey: SZNYUUZOQHNEKB-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to RIPK1 (unknown origin) assessed as dissociation constant
Measurement: Kd = 56 nM (pChEMBL 7.25)
Descriptors: MW 547.54, ALogP 6.08, HBA 6, HBD 2, PSA 103.35, QED 0.31
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: RXZBMPWDPOLZGW-XMRMVWPWSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 8999.9 nM (pChEMBL 5.050000190734863)
Descriptors: MW 837.06, ALogP 2.21, HBA 17, HBD 5, PSA 216.89, QED 0.08
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: LMXOHSDXUQEUSF-YECHIGJVSA-N
Target: NS5 (SINGLE PROTEIN), Zika virus
UniProt: A0A143MHK7
Assay: Inhibition of Zika virus MTase (4 to 278 residues) expressed in Escherichia coli T7 using A27 RNA as substrate in presence of [3H]SAM incubated for 30 mins by liquid scintillation counter method
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 381.39, ALogP -2.06, HBA 11, HBD 6, PSA 208.65, QED 0.31
Compound (SMILES): NCCNCCCNCCN
InChIKey: UWMHHZFHBCYGCV-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human carbonic anhydrase 5B by stopped flow CO2 hydration method
Measurement: Ki = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 160.26, ALogP -1.53, HBA 4, HBD 4, PSA 76.1, QED 0.33
Compound (SMILES): CN(C)CCN(C)CCN(C)CCN(C)C
InChIKey: DWFKOMDBEKIATP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydration method
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 230.4, ALogP -0.03, HBA 4, HBD 0, PSA 12.96, QED 0.55
Compound (SMILES): NCCNc1cccc2ccccc12
InChIKey: NULAJYZBOLVQPQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped flow CO2 hydration method
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 186.26, ALogP 2.21, HBA 2, HBD 2, PSA 38.05, QED 0.77
Compound (SMILES): O=C(NCCCNCCCCNCCCNC(=O)C(F)(F)F)C(F)(F)F
InChIKey: RYJYHDWBXOJJKP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydration method
Measurement: Ki = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 394.36, ALogP 1.08, HBA 4, HBD 4, PSA 82.26, QED 0.28
Compound (SMILES): O=C1C(Cl)=C(Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)C(=O)c2ccccc21
InChIKey: QRPKNPKHGNUFGK-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity 20S proteasome beta subunit 5 of human MCF7 cells using fluorogenic substrate Suc-LLVY-AMC after 1 hr by fluorescence analysis
Measurement: IC50 = 12470 nM (pChEMBL 4.900000095367432)
Descriptors: MW 439.88, ALogP 3.82, HBA 6, HBD 2, PSA 105.23, QED 0.63
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2cccc(OC)c2)c1
InChIKey: CEMSMUYIQPCAOH-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 285.3, ALogP 2.73, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2cccc(OC)c2)cc1
InChIKey: KHKSGOZKLITAPF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 285.3, ALogP 2.73, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2ccco2)cc1
InChIKey: NMTSYEXYLBWACN-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 245.23, ALogP 2.32, HBA 4, HBD 1, PSA 68.54, QED 0.84
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(C)c2)cc1
InChIKey: DOEUHYAIQRIZIY-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 241.29, ALogP 3.26, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(C)cc2)c1
InChIKey: BIJLHGLTLCKSIT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 241.29, ALogP 3.26, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(O)c(CN(C)C)c12
InChIKey: KCFYEAOKVJSACF-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 477.42, ALogP 5.18, HBA 6, HBD 1, PSA 54.7, QED 0.38
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3cccc(S(F)(F)(F)(F)F)c3)C2)n1C
InChIKey: WHOZDXFLKLSAJU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 521.58, ALogP 6.19, HBA 7, HBD 0, PSA 59.98, QED 0.2
Compound (SMILES): O=C1Cc2ccccc2C(=O)N1
InChIKey: QGNQEODJYRGEJX-UHFFFAOYSA-N
Target: Caspase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P55211
Assay: PubChem BioAssay. Caspase 9 Counterscreen for Selectivity Fluorescent Measured in Biochemical System Using Plate Reader - 7052-06_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 161.16, ALogP 0.5, HBA 2, HBD 1, PSA 46.17, QED 0.56
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)NCc3ccco3)sc2n1
InChIKey: XTLOKLFSWDKPNP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 301.37, ALogP 3.02, HBA 5, HBD 2, PSA 81.15, QED 0.78
Compound (SMILES): CCN(CC)CCCN(c1ccccc1)C1Cc2ccccc2C1
InChIKey: NZLBHDRPUJLHCE-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 322.5, ALogP 4.39, HBA 2, HBD 0, PSA 6.48, QED 0.71
Compound (SMILES): Cc1ccccc1-n1c(Cn2cnc3c(N)ncnc32)nc2cccc(C)c2c1=O
InChIKey: GNWHRHGTIBRNSM-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of full length recombinant human N-terminal His6-tagged PI3K p110delta/human p85alpha expressed in baculovirus infected sf21 cells using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 397.44, ALogP 2.77, HBA 8, HBD 1, PSA 104.51, QED 0.5
Compound (SMILES): CN1[C@@H]2CC[C@H]1CC(O[C@@H](c1ccccc1)c1ccccc1N)C2
InChIKey: KZFDKINRISJFCO-APZTZJSISA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 322.45, ALogP 4, HBA 3, HBD 1, PSA 38.49, QED 0.86
Compound (SMILES): O=C(NCCO[C@@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](O)[C@@H]1OP(=O)(O)O)NCCO[C@@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O[PH](O)(O)O)[C@@H](O)[C@@H]1OP(=O)(O)O
InChIKey: VZXIHMMJDSBIEQ-LHSKIUOISA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29994
Assay: Displacement of [3H]IP3 from rat recombinant IP3R1 N-terminal residue (1-604) K52E mutant expressed in chicken DT40 cells by equilibrium competitive binding assay
Measurement: Kd = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 954.33, ALogP -7.31, HBA 21, HBD 19, PSA 544.23, QED 0.04
Compound (SMILES): CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C
InChIKey: XLMALTXPSGQGBX-GCJKJVERSA-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 339.48, ALogP 4.28, HBA 3, HBD 0, PSA 29.54, QED 0.67
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nccn21
InChIKey: RZRDQZQPTISYKY-JWXFUTCRSA-N
Target: Alpha-1,2-mannosidase (BT_3991) (SINGLE PROTEIN), Bacteroides thetaiotaomicron
UniProt: Q8A0N0
Assay: Inhibition of Bacteroides thetaiotaomicron GH92 alpha-mannosidase 3991 assessed as reduction of mannose release using 4NP-mannopyranoside substrate
Measurement: Ki = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 200.19, ALogP -1.81, HBA 6, HBD 4, PSA 98.74, QED 0.43
Compound (SMILES): O=C(/C=C/c1ccc(C(=O)N/N=C/c2ccc(O)c(O)c2O)cc1)NO
InChIKey: KGDMFBRXTHKRPA-GRCJMCHGSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human HDAC9
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 357.32, ALogP 1.09, HBA 7, HBD 6, PSA 151.48, QED 0.15
Compound (SMILES): Cn1c(/C=C/C(=O)NO)ccc1C(=O)Cc1ccccc1
InChIKey: YYAOCLJWLGXHIZ-CSKARUKUSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human HDAC9
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 284.31, ALogP 1.97, HBA 4, HBD 2, PSA 71.33, QED 0.38
Compound (SMILES): CCN(CC)Cc1ccc2cc(COC(=O)Nc3ccc(C(=O)NO)cc3)ccc2c1
InChIKey: YALNUENQHAQXEA-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human HDAC9
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 421.5, ALogP 4.55, HBA 5, HBD 3, PSA 90.9, QED 0.37
Compound (SMILES): CC(C)NC(=N)NC(=N)Nc1ccc(Cl)c(Cl)c1
InChIKey: ISZNZKHCRKXXAU-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 288.18, ALogP 2.86, HBA 2, HBD 5, PSA 83.79, QED 0.43
Compound (SMILES): C#C[C@]1(O)C=C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC
InChIKey: SIGSPDASOTUPFS-XUDSTZEESA-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 310.44, ALogP 3.66, HBA 2, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): CCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1
InChIKey: PPAIMZHKIXDJRN-FMDGEEDCSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 248.3, ALogP -1.49, HBA 7, HBD 4, PSA 94.31, QED 0.48
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(OC)c2)cc1
InChIKey: JVSYKMQEVJDAIF-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631, 1379 ]
Measurement: Potency = 18337.5 nM (pChEMBL 4.739999771118164)
Descriptors: MW 257.29, ALogP 2.96, HBA 3, HBD 1, PSA 47.56, QED 0.92