lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CCS(=O)(=O)c2ccc(Br)cc2)cc1
InChIKey: PFYSAGMLZNMZOH-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence resonance energy transfer assay. (Class of assay: confirmatory) 
Measurement: IC50  9080 nM (pChEMBL 5.041999816894531)
Descriptors: MW 475.39, ALogP 1.62, HBA 5, HBD 2, PSA 123.4, QED 0.6
Compound (SMILES): Cc1oc(C(=O)O)cc1CSCc1cc(C(=O)O)c(C)o1
InChIKey: HPRRSGUVFUNSCJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 310.33, ALogP 3.32, HBA 5, HBD 2, PSA 100.88, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3ccccc3)nn2)cc1
InChIKey: JUKNQYMAQLBMLX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 300.34, ALogP 1.58, HBA 5, HBD 1, PSA 90.87, QED 0.79
Compound (SMILES): Cc1ccc(-c2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)cc1
InChIKey: ZNRYVLKGZXYUQQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 314.37, ALogP 1.89, HBA 5, HBD 1, PSA 90.87, QED 0.8
Compound (SMILES): c1ccc2c(-c3cnn4cc(-c5ccc(N6CCNCC6)cc5)cnc34)ccnc2c1
InChIKey: CDOVNWNANFFLFJ-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGFBR2 (unknown origin)
Measurement: IC50 = 140.4 nM (pChEMBL 6.849999904632568)
Descriptors: MW 406.49, ALogP 4.02, HBA 6, HBD 1, PSA 58.35, QED 0.49
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc2nonc12
InChIKey: HMJIYCCIJYRONP-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat voltage-dependent L-type calcium channel Cav1.3alpha-1D expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 371.39, ALogP 2.58, HBA 8, HBD 1, PSA 103.55, QED 0.82
Compound (SMILES): N/C(=N/CCc1ccc(I)cc1)SCCCc1cnc[nH]1
InChIKey: UBHYDQAARZKHEZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 414.32, ALogP 3.24, HBA 3, HBD 2, PSA 67.06, QED 0.32
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(NS(C)(=O)=O)c4)CC3)cccc2n1
InChIKey: UZLFJOXUSYBNKZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of radioligand from human cloned 5HT2C receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 453.61, ALogP 4.25, HBA 5, HBD 1, PSA 71.53, QED 0.55
Compound (SMILES): CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: ZBGXUVOIWDMMJE-QHNZEKIYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR-1 isolated from human platelets by liquid scintillation counting analysis
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 492.59, ALogP 5.63, HBA 5, HBD 1, PSA 77.52, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CCCNS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: YRVKJIDCHIEELY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8OH-DPAT from human 5HT1A receptor after 60 mins
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 439.58, ALogP 3.34, HBA 5, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): CC(C)[C@@]1(NC(=O)[C@@H]2C=C3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O
InChIKey: HEFIYUQVAZFDEE-MKTPKCENSA-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 609.73, ALogP 2.63, HBA 6, HBD 3, PSA 118.21, QED 0.41
Compound (SMILES): COc1cc(OC)c(NC(=O)c2ccc(Cc3cc4c(cc3C)C(C)(C)CCC4(C)C)o2)c(OC)c1
InChIKey: IPEMCIBPDYCJLO-UHFFFAOYSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR183
Measurement: IC50 = 3754.81 nM (pChEMBL 5.420000076293945)
Descriptors: MW 491.63, ALogP 6.81, HBA 5, HBD 1, PSA 69.93, QED 0.39
Compound (SMILES): CC(C)[C@H](NC(=O)CCN(C)C)c1cccc(F)c1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2)CC1
InChIKey: ROSDSGGMKIYLIM-ZBLYBZFDSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32244
Assay: Binding affinity at rat MC3R
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 531.12, ALogP 4.77, HBA 4, HBD 1, PSA 55.89, QED 0.48
Compound (SMILES): Cc1nc2ccccn2c1-c1csc(Nc2ccc(O)cc2)n1
InChIKey: WNJPSYHJVTYTBP-UHFFFAOYSA-N
Target: Phosphorylase b kinase gamma catalytic chain, liver/testis isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P15735
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PHKG2
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 322.39, ALogP 4.22, HBA 6, HBD 2, PSA 62.45, QED 0.55
Compound (SMILES): Cc1nc2ccccn2c1-c1csc(NCc2ccco2)n1
InChIKey: IRTWPKFNFCJFGX-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 310.38, ALogP 3.97, HBA 6, HBD 1, PSA 55.36, QED 0.62
Compound (SMILES): CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C
InChIKey: ITRJWOMZKQRYTA-RFZYENFJSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 402.49, ALogP 2.56, HBA 6, HBD 1, PSA 97.74, QED 0.73
Compound (SMILES): Cc1ccn2c(-c3csc(NCc4ccco4)n3)c(C)nc2c1
InChIKey: HZSGAYAXILDRBE-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 324.41, ALogP 4.28, HBA 6, HBD 1, PSA 55.36, QED 0.61
Compound (SMILES): COc1cc2c(N)nc(N3CCN(C(=O)OCC(C)(C)O)CC3)nc2c(OC)c1OC
InChIKey: YNZXWQJZEDLQEG-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.48, ALogP 1.27, HBA 10, HBD 2, PSA 132.5, QED 0.68
Compound (SMILES): CCC1(C2=CCCCCC2)C(=O)NC(=O)NC1=O
InChIKey: PAZQYDJGLKSCSI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 250.3, ALogP 1.64, HBA 3, HBD 2, PSA 75.27, QED 0.58
Compound (SMILES): N#Cc1c(Cl)c(Cl)c(Cl)c(C#N)c1Cl
InChIKey: CRQQGFGUEAVUIL-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 265.91, ALogP 4.04, HBA 2, HBD 0, PSA 47.58, QED 0.52
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)c2cc([N+](=O)[O-])ccc2SC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: ROTHBSFMHAHRTG-VLGXOXMCSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R stably expressed in human Flp-In-293 cells assessed as cAMP accumulation incubated for 45 mins in presence of IBMX by Lance Ultra cAMP assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 893.99, ALogP 0.42, HBA 11, HBD 11, PSA 338.1, QED 0.03
Compound (SMILES): Fc1ccc(-c2noc(C3CCN(c4cnc5ccc(Cl)cc5c4)CC3)n2)c(Cl)c1
InChIKey: KZPYBMNBUZPMKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of 5HT1A receptor
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 443.31, ALogP 6.11, HBA 5, HBD 0, PSA 55.05, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(-c2cc(C(=O)NCCCCCCC(=O)NO)no2)cc1
InChIKey: WWGBHDIHIVGYLZ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 after 17 hrs
Measurement: IC50 = 6851 nM (pChEMBL 5.159999847412109)
Descriptors: MW 446.5, ALogP 3.87, HBA 7, HBD 4, PSA 142.79, QED 0.25
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1ccccc1
InChIKey: MNQJVITWJHOBFE-TWGQIWQCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Cryptococcus neoformans
UniProt: Q3I4V7
Assay: Inhibition of Cryptococcus neoformans beta carbonic anhydrase Can2 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 192.17, ALogP 1.4, HBA 3, HBD 2, PSA 74.6, QED 0.43
Compound (SMILES): Oc1cccc(-c2ccc3c(-c4ccccc4)c(O)ccc3c2)c1
InChIKey: ZYOIQICRHUXCRL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 312.37, ALogP 5.59, HBA 2, HBD 2, PSA 40.46, QED 0.51
Compound (SMILES): COc1ccc(-c2cnc3c(-c4ccnc5ccccc45)cnn3c2)cc1
InChIKey: FAOGJKJCGFIFLI-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 (unknown origin)
Measurement: IC50 = 33.3 nM (pChEMBL 7.480000019073486)
Descriptors: MW 352.4, ALogP 4.62, HBA 5, HBD 0, PSA 52.31, QED 0.48
Compound (SMILES): Cc1oc(C(=O)O)cc1CSCc1cc(C(=O)O)c(C)o1
InChIKey: HPRRSGUVFUNSCJ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 310.33, ALogP 3.32, HBA 5, HBD 2, PSA 100.88, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3ccccc3)nn2)cc1
InChIKey: JUKNQYMAQLBMLX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 300.34, ALogP 1.58, HBA 5, HBD 1, PSA 90.87, QED 0.79
Compound (SMILES): Cc1ccc(-c2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)cc1
InChIKey: ZNRYVLKGZXYUQQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by fluorescence assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 314.37, ALogP 1.89, HBA 5, HBD 1, PSA 90.87, QED 0.8
Compound (SMILES): c1ccc2c(-c3cnn4cc(-c5ccc(N6CCNCC6)cc5)cnc34)ccnc2c1
InChIKey: CDOVNWNANFFLFJ-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: O00238
Assay: Inhibition of ALK6 (unknown origin)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 406.49, ALogP 4.02, HBA 6, HBD 1, PSA 58.35, QED 0.49
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc2nonc12
InChIKey: HMJIYCCIJYRONP-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit voltage-dependent L-type calcium channel Cav1.2alpha-1C expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 371.39, ALogP 2.58, HBA 8, HBD 1, PSA 103.55, QED 0.82
Compound (SMILES): N/C(=N/CCc1ccc(I)cc1)SCCCc1cnc[nH]1
InChIKey: UBHYDQAARZKHEZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 414.32, ALogP 3.24, HBA 3, HBD 2, PSA 67.06, QED 0.32
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(NS(C)(=O)=O)c4)CC3)cccc2n1
InChIKey: UZLFJOXUSYBNKZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of radioligand from human cloned 5HT4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 453.61, ALogP 4.25, HBA 5, HBD 1, PSA 71.53, QED 0.55
Compound (SMILES): CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: ZBGXUVOIWDMMJE-QHNZEKIYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR1 expressed in HEK293 cells co-expressing Galpha15 assessed as inhibition of haTRAP-induced calcium mobilization preincubated for 15 mins followed by haTRAP addition by calcium-4 dye based FLIPR assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 492.59, ALogP 5.63, HBA 5, HBD 1, PSA 77.52, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CCCNS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: YRVKJIDCHIEELY-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]MK912 from human alpha2A receptor after 60 mins
Measurement: Ki = 4.64 nM (pChEMBL 8.329999923706055)
Descriptors: MW 439.58, ALogP 3.34, HBA 5, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): CC(C)[C@@]1(NC(=O)[C@@H]2C=C3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O
InChIKey: HEFIYUQVAZFDEE-MKTPKCENSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 609.73, ALogP 2.63, HBA 6, HBD 3, PSA 118.21, QED 0.41
Compound (SMILES): Cc1nc2ccccn2c1-c1csc(Nc2ccc(O)cc2)n1
InChIKey: WNJPSYHJVTYTBP-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCD
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 322.39, ALogP 4.22, HBA 6, HBD 2, PSA 62.45, QED 0.55
Compound (SMILES): Cc1nc2ccccn2c1-c1csc(NCc2ccco2)n1
InChIKey: IRTWPKFNFCJFGX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 310.38, ALogP 3.97, HBA 6, HBD 1, PSA 55.36, QED 0.62
Compound (SMILES): CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C
InChIKey: ITRJWOMZKQRYTA-RFZYENFJSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 402.49, ALogP 2.56, HBA 6, HBD 1, PSA 97.74, QED 0.73
Compound (SMILES): Cc1ccn2c(-c3csc(NCc4ccco4)n3)c(C)nc2c1
InChIKey: HZSGAYAXILDRBE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 324.41, ALogP 4.28, HBA 6, HBD 1, PSA 55.36, QED 0.61
Compound (SMILES): COc1cc2c(N)nc(N3CCN(C(=O)OCC(C)(C)O)CC3)nc2c(OC)c1OC
InChIKey: YNZXWQJZEDLQEG-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.48, ALogP 1.27, HBA 10, HBD 2, PSA 132.5, QED 0.68
Compound (SMILES): CCC1(C2=CCCCCC2)C(=O)NC(=O)NC1=O
InChIKey: PAZQYDJGLKSCSI-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 250.3, ALogP 1.64, HBA 3, HBD 2, PSA 75.27, QED 0.58
Compound (SMILES): N#Cc1c(Cl)c(Cl)c(Cl)c(C#N)c1Cl
InChIKey: CRQQGFGUEAVUIL-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 265.91, ALogP 4.04, HBA 2, HBD 0, PSA 47.58, QED 0.52
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)c2cc([N+](=O)[O-])ccc2SC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: ROTHBSFMHAHRTG-VLGXOXMCSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R stably expressed in human Flp-In-293 cells assessed as cAMP accumulation incubated for 45 mins in presence of IBMX by Lance Ultra cAMP assay
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 893.99, ALogP 0.42, HBA 11, HBD 11, PSA 338.1, QED 0.03
Compound (SMILES): Fc1ccc(-c2noc(C3CCN(c4cnc5ccc(Cl)cc5c4)CC3)n2)c(Cl)c1
InChIKey: KZPYBMNBUZPMKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibition of 5HT2B receptor
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 443.31, ALogP 6.11, HBA 5, HBD 0, PSA 55.05, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(-c2cc(C(=O)NCCCCCCC(=O)NO)no2)cc1
InChIKey: WWGBHDIHIVGYLZ-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 after 17 hrs
Measurement: IC50 = 90.7 nM (pChEMBL 7.039999961853027)
Descriptors: MW 446.5, ALogP 3.87, HBA 7, HBD 4, PSA 142.79, QED 0.25
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1ccccc1
InChIKey: MNQJVITWJHOBFE-TWGQIWQCSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of cap 1 ALMV primed Influenza transcriptase
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 192.17, ALogP 1.4, HBA 3, HBD 2, PSA 74.6, QED 0.43
Compound (SMILES): COc1ccc(-c2cnc3c(-c4ccnc5ccccc45)cnn3c2)cc1
InChIKey: FAOGJKJCGFIFLI-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of ALK1 (unknown origin)
Measurement: IC50 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 352.4, ALogP 4.62, HBA 5, HBD 0, PSA 52.31, QED 0.48
Compound (SMILES): Cc1oc(C(=O)O)cc1CSCc1cc(C(=O)O)c(C)o1
InChIKey: HPRRSGUVFUNSCJ-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 310.33, ALogP 3.32, HBA 5, HBD 2, PSA 100.88, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3ccccc3)nn2)cc1
InChIKey: JUKNQYMAQLBMLX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 300.34, ALogP 1.58, HBA 5, HBD 1, PSA 90.87, QED 0.79
Compound (SMILES): Cc1ccc(-c2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)cc1
InChIKey: ZNRYVLKGZXYUQQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by fluorescence assay
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 314.37, ALogP 1.89, HBA 5, HBD 1, PSA 90.87, QED 0.8
Compound (SMILES): c1ccc2c(-c3cnn4cc(-c5ccc(N6CCNCC6)cc5)cnc34)ccnc2c1
InChIKey: CDOVNWNANFFLFJ-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 (unknown origin)
Measurement: IC50 = 40.7 nM (pChEMBL 7.389999866485596)
Descriptors: MW 406.49, ALogP 4.02, HBA 6, HBD 1, PSA 58.35, QED 0.49
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc2nonc12
InChIKey: HMJIYCCIJYRONP-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 371.39, ALogP 2.58, HBA 8, HBD 1, PSA 103.55, QED 0.82
Compound (SMILES): N/C(=N/CCc1ccc(I)cc1)SCCCc1cnc[nH]1
InChIKey: UBHYDQAARZKHEZ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in human SK-N-MC cell membrane incubated for 60 mins
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 414.32, ALogP 3.24, HBA 3, HBD 2, PSA 67.06, QED 0.32
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(NS(C)(=O)=O)c4)CC3)cccc2n1
InChIKey: UZLFJOXUSYBNKZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of radioligand from human cloned 5HT5A receptor
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 453.61, ALogP 4.25, HBA 5, HBD 1, PSA 71.53, QED 0.55
Compound (SMILES): CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: ZBGXUVOIWDMMJE-QHNZEKIYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at PAR1 in human platelet-rich plasma assessed as reduction in TRAP-stimulated platelet aggregation preincubated for 20 mins followed by TRAP stimulation measured after 5 mins by aggregometric analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 492.59, ALogP 5.63, HBA 5, HBD 1, PSA 77.52, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CCCNS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: YRVKJIDCHIEELY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat dopamine D3 receptor after 60 mins
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 439.58, ALogP 3.34, HBA 5, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): CC(C)[C@@]1(NC(=O)[C@@H]2C=C3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O
InChIKey: HEFIYUQVAZFDEE-MKTPKCENSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 609.73, ALogP 2.63, HBA 6, HBD 3, PSA 118.21, QED 0.41
Compound (SMILES): Cc1nc2ccccn2c1-c1csc(Nc2ccc(O)cc2)n1
InChIKey: WNJPSYHJVTYTBP-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KB1
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 322.39, ALogP 4.22, HBA 6, HBD 2, PSA 62.45, QED 0.55
Compound (SMILES): Cc1nc2ccccn2c1-c1csc(NCc2ccco2)n1
InChIKey: IRTWPKFNFCJFGX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 310.38, ALogP 3.97, HBA 6, HBD 1, PSA 55.36, QED 0.62
Compound (SMILES): CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C
InChIKey: ITRJWOMZKQRYTA-RFZYENFJSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 402.49, ALogP 2.56, HBA 6, HBD 1, PSA 97.74, QED 0.73
Compound (SMILES): Cc1ccn2c(-c3csc(NCc4ccco4)n3)c(C)nc2c1
InChIKey: HZSGAYAXILDRBE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 324.41, ALogP 4.28, HBA 6, HBD 1, PSA 55.36, QED 0.61
Compound (SMILES): COc1cc2c(N)nc(N3CCN(C(=O)OCC(C)(C)O)CC3)nc2c(OC)c1OC
InChIKey: YNZXWQJZEDLQEG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.48, ALogP 1.27, HBA 10, HBD 2, PSA 132.5, QED 0.68
Compound (SMILES): CCC1(C2=CCCCCC2)C(=O)NC(=O)NC1=O
InChIKey: PAZQYDJGLKSCSI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 250.3, ALogP 1.64, HBA 3, HBD 2, PSA 75.27, QED 0.58
Compound (SMILES): N#Cc1c(Cl)c(Cl)c(Cl)c(C#N)c1Cl
InChIKey: CRQQGFGUEAVUIL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 265.91, ALogP 4.04, HBA 2, HBD 0, PSA 47.58, QED 0.52
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)c2cc([N+](=O)[O-])ccc2SC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: ROTHBSFMHAHRTG-VLGXOXMCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R stably expressed in human Flp-In-293 cells assessed as cAMP accumulation incubated for 45 mins in presence of IBMX by Lance Ultra cAMP assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 893.99, ALogP 0.42, HBA 11, HBD 11, PSA 338.1, QED 0.03
Compound (SMILES): Fc1ccc(-c2noc(C3CCN(c4cnc5ccc(Cl)cc5c4)CC3)n2)c(Cl)c1
InChIKey: KZPYBMNBUZPMKP-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Agonist activity at sst4 receptor
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 443.31, ALogP 6.11, HBA 5, HBD 0, PSA 55.05, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(-c2cc(C(=O)NCCCCCCC(=O)NO)no2)cc1
InChIKey: WWGBHDIHIVGYLZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using carboxyfluorescein (FAM)-labeled acetylated peptide as substrate after 17 hrs by fluorescence-based electrophoretic assay
Measurement: IC50 = 0.326 nM (pChEMBL 9.489999771118164)
Descriptors: MW 446.5, ALogP 3.87, HBA 7, HBD 4, PSA 142.79, QED 0.25
Compound (SMILES): COc1ccc(-c2cnc3c(-c4ccnc5ccccc45)cnn3c2)cc1
InChIKey: FAOGJKJCGFIFLI-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of ALK3 (unknown origin)
Measurement: IC50 = 6.78 nM (pChEMBL 8.170000076293945)
Descriptors: MW 352.4, ALogP 4.62, HBA 5, HBD 0, PSA 52.31, QED 0.48
Compound (SMILES): Cc1oc(C(=O)O)cc1CSCc1cc(C(=O)O)c(C)o1
InChIKey: HPRRSGUVFUNSCJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 310.33, ALogP 3.32, HBA 5, HBD 2, PSA 100.88, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3ccccc3)nn2)cc1
InChIKey: JUKNQYMAQLBMLX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 pre-incubated for 15 mins by stopped flow carbon dioxide hydrase assay
Measurement: Ki = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 300.34, ALogP 1.58, HBA 5, HBD 1, PSA 90.87, QED 0.79
Compound (SMILES): c1ccc2c(-c3cnn4cc(-c5ccc(N6CCNCC6)cc5)cnc34)ccnc2c1
InChIKey: CDOVNWNANFFLFJ-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of ALK1 (unknown origin)
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 406.49, ALogP 4.02, HBA 6, HBD 1, PSA 58.35, QED 0.49
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc2nonc12
InChIKey: HMJIYCCIJYRONP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 371.39, ALogP 2.58, HBA 8, HBD 1, PSA 103.55, QED 0.82
Compound (SMILES): N/C(=N/CCc1ccc(I)cc1)SCCCc1cnc[nH]1
InChIKey: UBHYDQAARZKHEZ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Binding affinity to human H4R
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 414.32, ALogP 3.24, HBA 3, HBD 2, PSA 67.06, QED 0.32
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(NS(C)(=O)=O)c4)CC3)cccc2n1
InChIKey: UZLFJOXUSYBNKZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of radioligand from human cloned 5HT6 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 453.61, ALogP 4.25, HBA 5, HBD 1, PSA 71.53, QED 0.55
Compound (SMILES): CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: ZBGXUVOIWDMMJE-QHNZEKIYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at PAR1 in human platelet-rich plasma assessed as reduction in thrombin-stimulated platelet aggregation preincubated for 3 mins followed by thrombin stimulation measured after 5 mins by aggregometric analysis
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 492.59, ALogP 5.63, HBA 5, HBD 1, PSA 77.52, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CCCNS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: YRVKJIDCHIEELY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor after 60 mins
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 439.58, ALogP 3.34, HBA 5, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): CC(C)[C@@]1(NC(=O)[C@@H]2C=C3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O
InChIKey: HEFIYUQVAZFDEE-MKTPKCENSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 609.73, ALogP 2.63, HBA 6, HBD 3, PSA 118.21, QED 0.41
Compound (SMILES): Cc1nc2ccccn2c1-c1csc(Nc2ccc(O)cc2)n1
InChIKey: WNJPSYHJVTYTBP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 322.39, ALogP 4.22, HBA 6, HBD 2, PSA 62.45, QED 0.55
Compound (SMILES): Cc1nc2ccccn2c1-c1csc(NCc2ccco2)n1
InChIKey: IRTWPKFNFCJFGX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 310.38, ALogP 3.97, HBA 6, HBD 1, PSA 55.36, QED 0.62
Compound (SMILES): CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C
InChIKey: ITRJWOMZKQRYTA-RFZYENFJSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 402.49, ALogP 2.56, HBA 6, HBD 1, PSA 97.74, QED 0.73
Compound (SMILES): Cc1ccn2c(-c3csc(NCc4ccco4)n3)c(C)nc2c1
InChIKey: HZSGAYAXILDRBE-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 324.41, ALogP 4.28, HBA 6, HBD 1, PSA 55.36, QED 0.61
Compound (SMILES): COc1cc2c(N)nc(N3CCN(C(=O)OCC(C)(C)O)CC3)nc2c(OC)c1OC
InChIKey: YNZXWQJZEDLQEG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.48, ALogP 1.27, HBA 10, HBD 2, PSA 132.5, QED 0.68
Compound (SMILES): CCC1(C2=CCCCCC2)C(=O)NC(=O)NC1=O
InChIKey: PAZQYDJGLKSCSI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 250.3, ALogP 1.64, HBA 3, HBD 2, PSA 75.27, QED 0.58
Compound (SMILES): N#Cc1c(Cl)c(Cl)c(Cl)c(C#N)c1Cl
InChIKey: CRQQGFGUEAVUIL-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 265.91, ALogP 4.04, HBA 2, HBD 0, PSA 47.58, QED 0.52
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)c2cc([N+](=O)[O-])ccc2SC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: ROTHBSFMHAHRTG-VLGXOXMCSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of sCy5-MT-I from human MC1R stably expressed in human HEK293 cells incubated for 2 hrs by Cheng-Prusoff equation based FACS analysis
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 893.99, ALogP 0.42, HBA 11, HBD 11, PSA 338.1, QED 0.03
Compound (SMILES): Fc1ccc(-c2noc(C3CCN(c4cnc5ccc(Cl)cc5c4)CC3)n2)c(Cl)c1
InChIKey: KZPYBMNBUZPMKP-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of NK1 receptor
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 443.31, ALogP 6.11, HBA 5, HBD 0, PSA 55.05, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(-c2cc(C(=O)NCCCCCCC(=O)NO)no2)cc1
InChIKey: WWGBHDIHIVGYLZ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using carboxyfluorescein (FAM)-labeled acetylated peptide as substrate after 17 hrs by fluorescence-based electrophoretic assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 446.5, ALogP 3.87, HBA 7, HBD 4, PSA 142.79, QED 0.25
Compound (SMILES): c1ccc2c(-c3cnn4cc(-c5ccc(N6CCNCC6)cc5)cnc34)ccnc2c1
InChIKey: CDOVNWNANFFLFJ-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 (unknown origin) using Ulight topo IIa (Thr 1342) peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by TR-FRET analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 406.49, ALogP 4.02, HBA 6, HBD 1, PSA 58.35, QED 0.49
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc2nonc12
InChIKey: HMJIYCCIJYRONP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 371.39, ALogP 2.58, HBA 8, HBD 1, PSA 103.55, QED 0.82
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(NS(C)(=O)=O)c4)CC3)cccc2n1
InChIKey: UZLFJOXUSYBNKZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of radioligand from human cloned 5HT7 receptor
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 453.61, ALogP 4.25, HBA 5, HBD 1, PSA 71.53, QED 0.55
Compound (SMILES): CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: ZBGXUVOIWDMMJE-QHNZEKIYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR1 expressed in KNRK cells assessed as inhibition of agonist-induced intracellular calcium mobilization by fluorimetric assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 492.59, ALogP 5.63, HBA 5, HBD 1, PSA 77.52, QED 0.55
Compound (SMILES): CC(C)[C@@]1(NC(=O)[C@@H]2C=C3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O
InChIKey: HEFIYUQVAZFDEE-MKTPKCENSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 609.73, ALogP 2.63, HBA 6, HBD 3, PSA 118.21, QED 0.41
Compound (SMILES): Cc1nc2ccccn2c1-c1csc(Nc2ccc(O)cc2)n1
InChIKey: WNJPSYHJVTYTBP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 322.39, ALogP 4.22, HBA 6, HBD 2, PSA 62.45, QED 0.55
Compound (SMILES): Cc1nc2ccccn2c1-c1csc(NCc2ccco2)n1
InChIKey: IRTWPKFNFCJFGX-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 310.38, ALogP 3.97, HBA 6, HBD 1, PSA 55.36, QED 0.62
Compound (SMILES): CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C
InChIKey: ITRJWOMZKQRYTA-RFZYENFJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 402.49, ALogP 2.56, HBA 6, HBD 1, PSA 97.74, QED 0.73
Compound (SMILES): Cc1ccn2c(-c3csc(NCc4ccco4)n3)c(C)nc2c1
InChIKey: HZSGAYAXILDRBE-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.41, ALogP 4.28, HBA 6, HBD 1, PSA 55.36, QED 0.61
Compound (SMILES): COc1cc2c(N)nc(N3CCN(C(=O)OCC(C)(C)O)CC3)nc2c(OC)c1OC
InChIKey: YNZXWQJZEDLQEG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.48, ALogP 1.27, HBA 10, HBD 2, PSA 132.5, QED 0.68
Compound (SMILES): CCC1(C2=CCCCCC2)C(=O)NC(=O)NC1=O
InChIKey: PAZQYDJGLKSCSI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 250.3, ALogP 1.64, HBA 3, HBD 2, PSA 75.27, QED 0.58
Compound (SMILES): N#Cc1c(Cl)c(Cl)c(Cl)c(C#N)c1Cl
InChIKey: CRQQGFGUEAVUIL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 265.91, ALogP 4.04, HBA 2, HBD 0, PSA 47.58, QED 0.52
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)c2cc([N+](=O)[O-])ccc2SC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: ROTHBSFMHAHRTG-VLGXOXMCSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of sCy5-MT-I from human MC3R stably expressed in human HEK293 cells incubated for 2 hrs by Cheng-Prusoff equation based FACS analysis
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 893.99, ALogP 0.42, HBA 11, HBD 11, PSA 338.1, QED 0.03
Compound (SMILES): Fc1ccc(-c2noc(C3CCN(c4cnc5ccc(Cl)cc5c4)CC3)n2)c(Cl)c1
InChIKey: KZPYBMNBUZPMKP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of mu opioid receptor
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 443.31, ALogP 6.11, HBA 5, HBD 0, PSA 55.05, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(-c2cc(C(=O)NCCCCCCC(=O)NO)no2)cc1
InChIKey: WWGBHDIHIVGYLZ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using carboxyfluorescein (FAM)-labeled acetylated peptide as substrate after 17 hrs by fluorescence-based electrophoretic assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 446.5, ALogP 3.87, HBA 7, HBD 4, PSA 142.79, QED 0.25
Compound (SMILES): c1ccc2c(-c3cnn4cc(-c5ccc(N6CCNCC6)cc5)cnc34)ccnc2c1
InChIKey: CDOVNWNANFFLFJ-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of ALK3 (unknown origin) using Ulight topo IIa (Thr 1342) peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by TR-FRET analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 406.49, ALogP 4.02, HBA 6, HBD 1, PSA 58.35, QED 0.49
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc2nonc12
InChIKey: HMJIYCCIJYRONP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 8 mins by LC-MS/MS analysis
Measurement: IC50 = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 371.39, ALogP 2.58, HBA 8, HBD 1, PSA 103.55, QED 0.82
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(NS(C)(=O)=O)c4)CC3)cccc2n1
InChIKey: UZLFJOXUSYBNKZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of radioligand from human cloned SERT
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 453.61, ALogP 4.25, HBA 5, HBD 1, PSA 71.53, QED 0.55
Compound (SMILES): CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: ZBGXUVOIWDMMJE-QHNZEKIYSA-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 492.59, ALogP 5.63, HBA 5, HBD 1, PSA 77.52, QED 0.55