lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1
InChIKey: ZVPDNRVYHLRXLX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase at 5 uM ATP
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 281.36, ALogP 3.14, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): CC1c2c(O)nc(N)nc2NCC1CCc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: CJYJOFHMOJCKDH-UHFFFAOYSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Compound was tested for inhibition of AICAR formyltransferase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 457.49, ALogP 1.59, HBA 8, HBD 6, PSA 187.76, QED 0.32
Compound (SMILES): COC(=O)c1ccc(-c2nc(O)c(C)s2)cc1
InChIKey: PIMOKRKXBVBGIP-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  8080 nM (pChEMBL 5.0929999351501465)
Descriptors: MW 249.29, ALogP 2.61, HBA 5, HBD 1, PSA 59.42, QED 0.83
Compound (SMILES): CCC1c2c(O)nc(N)nc2NCC1CCc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: GOKSNIJPDRLOBQ-UHFFFAOYSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Compound was tested for inhibition of AICAR formyltransferase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 471.51, ALogP 1.98, HBA 8, HBD 6, PSA 187.76, QED 0.3
Compound (SMILES): CCc1cc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)ccc1Cl
InChIKey: VHSPKQAESIGBIC-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 565.91, ALogP 7.86, HBA 4, HBD 1, PSA 41.93, QED 0.24
Compound (SMILES): CCC[n+]1cccc2c1CCC1CCC(O)CC21
InChIKey: ZXASUIFTYKJPOW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for dopamine receptor D2 was evaluated by the ability to displace [3H]spiperone
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 246.37, ALogP 2.57, HBA 1, HBD 1, PSA 24.11, QED 0.8
Compound (SMILES): COc1cc(OC2CCN(Cc3ccc[n+]([O-])c3C)CC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: SKWSXDUHUVMPBT-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]vasopressin from vasopressin V2 receptor in human kidney tissue
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 586.69, ALogP 4.44, HBA 7, HBD 0, PSA 98.49, QED 0.3
Compound (SMILES): Oc1ccc([C@@H]2Sc3cc(O)ccc3O[C@@H]2c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: TWZNCTCQAGRUGQ-SXOMAYOGSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]17-beta-estradiol from full length human estrogen receptor beta
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 463.6, ALogP 5.93, HBA 6, HBD 2, PSA 62.16, QED 0.47
Compound (SMILES): c1csc(-c2cnc3ccccc3n2)c1
InChIKey: ADGDUIDDAMQKAG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 212.28, ALogP 3.36, HBA 3, HBD 0, PSA 25.78, QED 0.62
Compound (SMILES): CCCN1CCCC2c3cc(O)ccc3CCC21
InChIKey: LGRLJXCJYMYBLM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 using [3H]spiperone as radioligand
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 245.37, ALogP 3.3, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): O=C1NC(=S)S/C1=C\C=C\c1ccc([N+](=O)[O-])o1
InChIKey: VGDGBMXDKZEVTF-YDCWOTKKSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 282.3, ALogP 2.23, HBA 6, HBD 1, PSA 85.38, QED 0.4
Compound (SMILES): CC(/C=C/C1CC1(C)c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: BOOOLEGQBVUTKC-YWRSBGDESA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Compound was tested for binding affinity against retinoid X receptor using 5 nM of [3H]-9-cis-RA as a radioligand in baculovirus expressed receptor
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 352.52, ALogP 5.9, HBA 1, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): O=c1[nH]c(=O)c2nc3ccccc3nc2[nH]1
InChIKey: HAUGRYOERYOXHX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 214.18, ALogP 0.16, HBA 4, HBD 2, PSA 91.5, QED 0.52
Compound (SMILES): C[C@@H](CN1CCC(Cc2ccccc2)CC1)[C@@H](O)c1ccc(O)cc1
InChIKey: WVZSEUPGUDIELE-HTAPYJJXSA-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.48, ALogP 4.02, HBA 3, HBD 2, PSA 43.7, QED 0.84
Compound (SMILES): Oc1cc(O)cc(/C=C/c2ccc(O)c(O)c2)c1
InChIKey: CDRPUGZCRXZLFL-OWOJBTEDSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 244.25, ALogP 2.68, HBA 4, HBD 4, PSA 80.92, QED 0.48
Compound (SMILES): N[C@H](CCCCCP(=O)(O)O)C(=O)O
InChIKey: MYDMWESTDPJANS-ZCFIWIBFSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 225.18, ALogP 0.14, HBA 3, HBD 4, PSA 120.85, QED 0.36
Compound (SMILES): Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: TWZNCTCQAGRUGQ-RRPNLBNLSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of human estrogen receptor 2 using tritiated estradiol incubated for 3 hr
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 463.6, ALogP 5.93, HBA 6, HBD 2, PSA 62.16, QED 0.47
Compound (SMILES): COc1ccc(N2CCN(CCC3OCCc4ccccc43)CC2)cc1
InChIKey: IAUNACXRZSWWJT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Gorilla gorilla
UniProt: Q9N2B7
Assay: The compound was tested for CNS binding affinity towards 5-hydroxytryptamine 1B receptor from cloned gorilla membranes expressed in cultured HEK 293 cells
Measurement: Ki = 7242 nM (pChEMBL 5.139999866485596)
Descriptors: MW 352.48, ALogP 3.52, HBA 4, HBD 0, PSA 24.94, QED 0.82
Compound (SMILES): CNC(=O)c1ccc2c(c1)CCO[C@H]2CCN1CCN(c2ccc(OC)cc2)CC1
InChIKey: UDLSEQDYARNKTL-QHCPKHFHSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of spiperone from human dopamine D4 receptor expressed in CHO cell membrane incubated for 1 hr by competitive radioligand binding assay based
Measurement: Ki = 3704 nM (pChEMBL 5.429999828338623)
Descriptors: MW 409.53, ALogP 2.88, HBA 5, HBD 1, PSA 54.04, QED 0.8
Compound (SMILES): N#C/C(=C\c1c[nH]c2ccccc12)C(=O)c1ccc(O)c(O)c1
InChIKey: TTZDOBVWBQXGDC-KPKJPENVSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 304.31, ALogP 3.37, HBA 4, HBD 3, PSA 97.11, QED 0.3
Compound (SMILES): CC(/C=C/C1CC1(C)c1cc2c(cc1C)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: HMDVFKHLXNHBGR-LFZNACJFSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Compound was tested for binding affinity against retinoid X receptor using 5 nM of [3H]-9-cis-RA as a radioligand in baculovirus expressed receptor
Measurement: Kd = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 366.55, ALogP 6.21, HBA 1, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): c1coc(-c2nc3ccccc3nc2-c2ccco2)c1
InChIKey: GMUROSQCXMKHEN-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 12023 nM (pChEMBL 4.920000076293945)
Descriptors: MW 262.27, ALogP 4.15, HBA 4, HBD 0, PSA 52.06, QED 0.54
Compound (SMILES): COc1cc2ncc(-c3ccccc3)nc2cc1OC
InChIKey: QNOXYUNHIGOWNY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 266.3, ALogP 3.31, HBA 4, HBD 0, PSA 44.24, QED 0.73
Compound (SMILES): Clc1cccc(Cl)c1/C(=C/n1cncn1)OC1CCCCCC1
InChIKey: STCVFKBRXOEQRF-YBEGLDIGSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Inhibition of 10 uM 1S, 3R-ACPD stimulated GTP gamma 35S binding to rat mGluR2 expressed in CHO cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 352.27, ALogP 5.28, HBA 4, HBD 0, PSA 39.94, QED 0.56
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C[C@@H](O)CNC(=O)c2ccc3c(c2)C(=O)N(c2ccc(N(C)C)cc2)C3=O)CC1
InChIKey: LQTJOPPTSIYEES-SANMLTNESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards recombinant human Dopamine receptor D2S was determined using [3H]spiperone as radioligand
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 585.71, ALogP 3.25, HBA 8, HBD 2, PSA 105.66, QED 0.35
Compound (SMILES): COC(C)(c1cccc(OCc2ccc3ccccc3c2)c1)c1nccs1
InChIKey: OXJFHHZLINJDQD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Compound was tested for the inhibition of 5-lipoxygenase (5-Lpo) in rat whole blood.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 375.49, ALogP 5.79, HBA 4, HBD 0, PSA 31.35, QED 0.43
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21
InChIKey: SZWKGOZKRMMLAJ-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Effective concentration for retinoic acid receptor RAR beta transcriptional activation
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 351.45, ALogP 4.99, HBA 2, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): COc1cc(OC)c2cc(-c3ccncc3)cnc2c1
InChIKey: HBXDLZBPKJEWHZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 266.3, ALogP 3.31, HBA 4, HBD 0, PSA 44.24, QED 0.73
Compound (SMILES): Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: XNKLLVCARDGLGL-JGVFFNPUSA-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 224.22, ALogP -0.71, HBA 5, HBD 2, PSA 84.32, QED 0.65
Compound (SMILES): O=C(NCc1ccco1)c1ccc([N+](=O)[O-])o1
InChIKey: ZGMGSSRLZJYOKH-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 236.18, ALogP 1.71, HBA 5, HBD 1, PSA 98.52, QED 0.64
Compound (SMILES): COC(=O)C1C(c2ccc(Cl)cc2)CC2CCC1N2C
InChIKey: ZEOHVQFWFVMPGM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter (5-HT) in monkey caudate-putamen.
Measurement: IC50 = 998 nM (pChEMBL 6)
Descriptors: MW 293.79, ALogP 3.08, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): NS(=O)(=O)C(F)(F)F
InChIKey: KAKQVSNHTBLJCH-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift assay
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 149.09, ALogP -0.21, HBA 2, HBD 1, PSA 60.16, QED 0.52
Compound (SMILES): O=C(N[C@H]1CNCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: XYUFCXJZFZPEJD-PGRDOPGGSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of Protein kinase C zeta
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 550.52, ALogP 2.15, HBA 10, HBD 7, PSA 202.72, QED 0.17
Compound (SMILES): O=C(N[C@@H]1CNCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: CLQHLBAJBOQPRR-DYESRHJHSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibitory concentration against recombinant human Protein kinase C eta isozyme
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 536.49, ALogP 1.76, HBA 10, HBD 7, PSA 202.72, QED 0.17
Compound (SMILES): O=C(N[C@H]1C[C@H](CO)C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: CKJRKRPDNLRZPQ-KVYZTJHFSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of Protein kinase C zeta
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 551.5, ALogP 2.16, HBA 10, HBD 7, PSA 210.92, QED 0.16
Compound (SMILES): NC[C@@H]1C[C@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)C1
InChIKey: BPNNZZBLGSVSAA-CBJTVTONSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of Protein kinase C zeta
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 550.52, ALogP 2.13, HBA 10, HBD 7, PSA 216.71, QED 0.16
Compound (SMILES): NC[C@H]1C[C@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)C1
InChIKey: BPNNZZBLGSVSAA-KVYZTJHFSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of Protein kinase C zeta
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 550.52, ALogP 2.13, HBA 10, HBD 7, PSA 216.71, QED 0.16
Compound (SMILES): O=C(N[C@H]1C[C@@H](CO)C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: CKJRKRPDNLRZPQ-CBJTVTONSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of Protein kinase C zeta
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 551.5, ALogP 2.16, HBA 10, HBD 7, PSA 210.92, QED 0.16
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO
InChIKey: WWUZIQQURGPMPG-KRWOKUGFSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 299.5, ALogP 3.92, HBA 3, HBD 3, PSA 66.48, QED 0.32
Compound (SMILES): O=C(O)/C=C/c1ccc(O)cc1
InChIKey: NGSWKAQJJWESNS-ZZXKWVIFSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human CA5A by stopped-flow CO2 hydration assay
Measurement: Ki = 5960 nM (pChEMBL 5.21999979019165)
Descriptors: MW 164.16, ALogP 1.49, HBA 2, HBD 2, PSA 57.53, QED 0.65
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(Oc3ccccc3)c1)cn2C1CCCC1
InChIKey: OWDYYQABYMVBBC-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R kinase domain (M954 to C1367 residues) un-phosphorylated apo-enzyme form expressed in baculovirus based expression system using poly-EY peptide incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 370.46, ALogP 5.59, HBA 5, HBD 1, PSA 65.96, QED 0.51
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCC(O)C1
InChIKey: UJWXPHLWGVGIBB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of Zap 70
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 386.45, ALogP 4.56, HBA 6, HBD 2, PSA 86.19, QED 0.54
Compound (SMILES): O=C(N[C@@H]1CCCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: MDRQBBNTQCZOBR-AUSIDOKSSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibitory concentration against recombinant human cAMP-dependent Protein kinase A
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 549.53, ALogP 3.73, HBA 9, HBD 6, PSA 190.69, QED 0.14
Compound (SMILES): NCCCCCCN
InChIKey: NAQMVNRVTILPCV-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 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 116.21, ALogP 0.46, HBA 2, HBD 2, PSA 52.04, QED 0.51
Compound (SMILES): Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1
InChIKey: ZVPDNRVYHLRXLX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase catalytic domain at 5 uM ATP
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 281.36, ALogP 3.14, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): COC(=O)c1ccc(-c2nc(O)c(C)s2)cc1
InChIKey: PIMOKRKXBVBGIP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase (5-lo) from the 20000 g supernatant of RBI-1 cells
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 249.29, ALogP 2.61, HBA 5, HBD 1, PSA 59.42, QED 0.83
Compound (SMILES): COc1cc(OC2CCN(Cc3ccc[n+]([O-])c3C)CC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: SKWSXDUHUVMPBT-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]vasopressin from vasopressin V2 receptor in rat kidney tissue
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 586.69, ALogP 4.44, HBA 7, HBD 0, PSA 98.49, QED 0.3
Compound (SMILES): Oc1ccc([C@@H]2Sc3cc(O)ccc3O[C@@H]2c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: TWZNCTCQAGRUGQ-SXOMAYOGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Potency in cellular transactivation assay utilizing HEK293 cells stably co-transfected with human estrogen receptor alpha and the alkaline phosphatase reporter gene.
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 463.6, ALogP 5.93, HBA 6, HBD 2, PSA 62.16, QED 0.47
Compound (SMILES): c1csc(-c2cnc3ccccc3n2)c1
InChIKey: ADGDUIDDAMQKAG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 212.28, ALogP 3.36, HBA 3, HBD 0, PSA 25.78, QED 0.62
Compound (SMILES): O=C1NC(=S)S/C1=C\C=C\c1ccc([N+](=O)[O-])o1
InChIKey: VGDGBMXDKZEVTF-YDCWOTKKSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 282.3, ALogP 2.23, HBA 6, HBD 1, PSA 85.38, QED 0.4
Compound (SMILES): CC(/C=C/C1CC1(C)c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: BOOOLEGQBVUTKC-YWRSBGDESA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Compound was tested for functional activity in CV-1 cells transfected with an expression vector for retinoid X receptor alpha using transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 352.52, ALogP 5.9, HBA 1, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): O=c1[nH]c(=O)c2nc3ccccc3nc2[nH]1
InChIKey: HAUGRYOERYOXHX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 214.18, ALogP 0.16, HBA 4, HBD 2, PSA 91.5, QED 0.52
Compound (SMILES): C[C@@H](CN1CCC(Cc2ccccc2)CC1)[C@@H](O)c1ccc(O)cc1
InChIKey: WVZSEUPGUDIELE-HTAPYJJXSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat NMDA receptor NR1F/NR2B subunit expressed in Xenopus laevis oocytes after 2 days by two-electrode voltage-clamp electrophysiological assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 339.48, ALogP 4.02, HBA 3, HBD 2, PSA 43.7, QED 0.84
Compound (SMILES): Oc1cc(O)cc(/C=C/c2ccc(O)c(O)c2)c1
InChIKey: CDRPUGZCRXZLFL-OWOJBTEDSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 244.25, ALogP 2.68, HBA 4, HBD 4, PSA 80.92, QED 0.48
Compound (SMILES): N[C@H](CCCCCP(=O)(O)O)C(=O)O
InChIKey: MYDMWESTDPJANS-ZCFIWIBFSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 84921.4 nM (pChEMBL 4.070000171661377)
Descriptors: MW 225.18, ALogP 0.14, HBA 3, HBD 4, PSA 120.85, QED 0.36
Compound (SMILES): COc1ccc(N2CCN(CCC3OCCc4ccccc43)CC2)cc1
InChIKey: IAUNACXRZSWWJT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: The compound was tested for CNS binding affinity towards 5-hydroxytryptamine 1A receptor from cloned Human membranes.
Measurement: Ki = 899 nM (pChEMBL 6.050000190734863)
Descriptors: MW 352.48, ALogP 3.52, HBA 4, HBD 0, PSA 24.94, QED 0.82
Compound (SMILES): CNC(=O)c1ccc2c(c1)CCO[C@H]2CCN1CCN(c2ccc(OC)cc2)CC1
InChIKey: UDLSEQDYARNKTL-QHCPKHFHSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]serotonin from recombinant human 5-HT1B receptor expressed in HEK293 cells incubated for 1 hr by competitive radioligand binding assay based
Measurement: Ki = 5775 nM (pChEMBL 5.239999771118164)
Descriptors: MW 409.53, ALogP 2.88, HBA 5, HBD 1, PSA 54.04, QED 0.8
Compound (SMILES): N#C/C(=C\c1c[nH]c2ccccc12)C(=O)c1ccc(O)c(O)c1
InChIKey: TTZDOBVWBQXGDC-KPKJPENVSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 304.31, ALogP 3.37, HBA 4, HBD 3, PSA 97.11, QED 0.3
Compound (SMILES): CC(/C=C/C1CC1(C)c1cc2c(cc1C)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: HMDVFKHLXNHBGR-LFZNACJFSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Compound was tested for functional activity in CV-1 cells transfected with an expression vector for retinoid X receptor alpha using transactivation assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 366.55, ALogP 6.21, HBA 1, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): c1coc(-c2nc3ccccc3nc2-c2ccco2)c1
InChIKey: GMUROSQCXMKHEN-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 262.27, ALogP 4.15, HBA 4, HBD 0, PSA 52.06, QED 0.54
Compound (SMILES): COc1cc2ncc(-c3ccccc3)nc2cc1OC
InChIKey: QNOXYUNHIGOWNY-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 266.3, ALogP 3.31, HBA 4, HBD 0, PSA 44.24, QED 0.73
Compound (SMILES): Clc1cccc(Cl)c1/C(=C/n1cncn1)OC1CCCCCC1
InChIKey: STCVFKBRXOEQRF-YBEGLDIGSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Inhibition of [3H]-DCG IV binding on rat mGluR2 transfected cell membranes from CHO cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 352.27, ALogP 5.28, HBA 4, HBD 0, PSA 39.94, QED 0.56
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C[C@@H](O)CNC(=O)c2ccc3c(c2)C(=O)N(c2ccc(N(C)C)cc2)C3=O)CC1
InChIKey: LQTJOPPTSIYEES-SANMLTNESA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards recombinant human Dopamine receptor D3 was determined using [3H]spiperone as radioligand
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 585.71, ALogP 3.25, HBA 8, HBD 2, PSA 105.66, QED 0.35
Compound (SMILES): COC(C)(c1cccc(OCc2ccc3ccccc3c2)c1)c1nccs1
InChIKey: OXJFHHZLINJDQD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human whole blood.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 375.49, ALogP 5.79, HBA 4, HBD 0, PSA 31.35, QED 0.43
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21
InChIKey: SZWKGOZKRMMLAJ-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Effective concentration for retinoic acid receptor RAR gamma transcriptional activation
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 351.45, ALogP 4.99, HBA 2, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): COc1cc(OC)c2cc(-c3ccncc3)cnc2c1
InChIKey: HBXDLZBPKJEWHZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 266.3, ALogP 3.31, HBA 4, HBD 0, PSA 44.24, QED 0.73
Compound (SMILES): Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: XNKLLVCARDGLGL-JGVFFNPUSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human HTR6 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 224.22, ALogP -0.71, HBA 5, HBD 2, PSA 84.32, QED 0.65
Compound (SMILES): O=C(NCc1ccco1)c1ccc([N+](=O)[O-])o1
InChIKey: ZGMGSSRLZJYOKH-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 236.18, ALogP 1.71, HBA 5, HBD 1, PSA 98.52, QED 0.64
Compound (SMILES): COC(=O)C1C(c2ccc(Cl)cc2)CC2CCC1N2C
InChIKey: ZEOHVQFWFVMPGM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Compound was tested for inhibition of [125I]RTI-55 binding to dopamine transporter in HEK cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 293.79, ALogP 3.08, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): NS(=O)(=O)C(F)(F)F
InChIKey: KAKQVSNHTBLJCH-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase 13 by isothermal titration calorimetry assay
Measurement: Kd = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 149.09, ALogP -0.21, HBA 2, HBD 1, PSA 60.16, QED 0.52
Compound (SMILES): O=C(N[C@@H]1CNCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: CLQHLBAJBOQPRR-DYESRHJHSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibitory concentration against recombinant human cAMP-dependent Protein kinase A
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 536.49, ALogP 1.76, HBA 10, HBD 7, PSA 202.72, QED 0.17
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO
InChIKey: WWUZIQQURGPMPG-KRWOKUGFSA-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 299.5, ALogP 3.92, HBA 3, HBD 3, PSA 66.48, QED 0.32
Compound (SMILES): O=C(O)/C=C/c1ccc(O)cc1
InChIKey: NGSWKAQJJWESNS-ZZXKWVIFSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 by stopped-flow CO2 hydration assay
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 164.16, ALogP 1.49, HBA 2, HBD 2, PSA 57.53, QED 0.65
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(Oc3ccccc3)c1)cn2C1CCCC1
InChIKey: OWDYYQABYMVBBC-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R kinase domain (M954 to C1367 residues) tri-phosphorylated enzyme form expressed in baculovirus based expression system using poly-EY peptide incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 370.46, ALogP 5.59, HBA 5, HBD 1, PSA 65.96, QED 0.51
Compound (SMILES): NCCCCCCN
InChIKey: NAQMVNRVTILPCV-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 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 116.21, ALogP 0.46, HBA 2, HBD 2, PSA 52.04, QED 0.51
Compound (SMILES): Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1
InChIKey: ZVPDNRVYHLRXLX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of src at 5 mM ATP
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 281.36, ALogP 3.14, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): COC(=O)c1ccc(-c2nc(O)c(C)s2)cc1
InChIKey: PIMOKRKXBVBGIP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 249.29, ALogP 2.61, HBA 5, HBD 1, PSA 59.42, QED 0.83
Compound (SMILES): Oc1ccc([C@@H]2Sc3cc(O)ccc3O[C@@H]2c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: TWZNCTCQAGRUGQ-SXOMAYOGSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Potency in cellular transactivation assay utilizing HEK293 cells stably co-transfected with human estrogen receptor beta and the alkaline phosphatase reporter gene
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 463.6, ALogP 5.93, HBA 6, HBD 2, PSA 62.16, QED 0.47
Compound (SMILES): c1csc(-c2cnc3ccccc3n2)c1
InChIKey: ADGDUIDDAMQKAG-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 212.28, ALogP 3.36, HBA 3, HBD 0, PSA 25.78, QED 0.62
Compound (SMILES): O=C1NC(=S)S/C1=C\C=C\c1ccc([N+](=O)[O-])o1
InChIKey: VGDGBMXDKZEVTF-YDCWOTKKSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 282.3, ALogP 2.23, HBA 6, HBD 1, PSA 85.38, QED 0.4
Compound (SMILES): CC(/C=C/C1CC1(C)c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: BOOOLEGQBVUTKC-YWRSBGDESA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Compound was tested for binding affinity against retinoid X receptor using 5 nM of [3H]9-cis-RA as a radioligand in baculovirus expressed receptor
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 352.52, ALogP 5.9, HBA 1, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): O=c1[nH]c(=O)c2nc3ccccc3nc2[nH]1
InChIKey: HAUGRYOERYOXHX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 214.18, ALogP 0.16, HBA 4, HBD 2, PSA 91.5, QED 0.52
Compound (SMILES): C[C@@H](CN1CCC(Cc2ccccc2)CC1)[C@@H](O)c1ccc(O)cc1
InChIKey: WVZSEUPGUDIELE-HTAPYJJXSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Negative allosteric modulation of GluN2B receptor (unknown origin) expressed in xenopus laevis oocytes assessed as reduction in glycine-induced channel current by two electrode voltage clamp method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 339.48, ALogP 4.02, HBA 3, HBD 2, PSA 43.7, QED 0.84
Compound (SMILES): Oc1cc(O)cc(/C=C/c2ccc(O)c(O)c2)c1
InChIKey: CDRPUGZCRXZLFL-OWOJBTEDSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 244.25, ALogP 2.68, HBA 4, HBD 4, PSA 80.92, QED 0.48
Compound (SMILES): N[C@H](CCCCCP(=O)(O)O)C(=O)O
InChIKey: MYDMWESTDPJANS-ZCFIWIBFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 225.18, ALogP 0.14, HBA 3, HBD 4, PSA 120.85, QED 0.36
Compound (SMILES): COc1ccc(N2CCN(CCC3OCCc4ccccc43)CC2)cc1
InChIKey: IAUNACXRZSWWJT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: The compound was tested for CNS binding affinity towards 5-hydroxytryptamine 2A receptor from cloned Human membranes
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 352.48, ALogP 3.52, HBA 4, HBD 0, PSA 24.94, QED 0.82
Compound (SMILES): N#C/C(=C\c1c[nH]c2ccccc12)C(=O)c1ccc(O)c(O)c1
InChIKey: TTZDOBVWBQXGDC-KPKJPENVSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 304.31, ALogP 3.37, HBA 4, HBD 3, PSA 97.11, QED 0.3
Compound (SMILES): CC(/C=C/C1CC1(C)c1cc2c(cc1C)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: HMDVFKHLXNHBGR-LFZNACJFSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Compound was tested for binding affinity against retinoid X receptor using 5 nM of [3H]9-cis-RA as a radioligand in baculovirus expressed receptor
Measurement: Kd = 56 nM (pChEMBL 7.25)
Descriptors: MW 366.55, ALogP 6.21, HBA 1, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): c1coc(-c2nc3ccccc3nc2-c2ccco2)c1
InChIKey: GMUROSQCXMKHEN-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this ELISA dose response confirmation assay.), 733 (Primary dose response assay preceding this ELISA dose response confirmation assay.)]
Measurement: IC50 < 23 nM (pChEMBL 7.638000011444092)
Descriptors: MW 262.27, ALogP 4.15, HBA 4, HBD 0, PSA 52.06, QED 0.54
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C[C@@H](O)CNC(=O)c2ccc3c(c2)C(=O)N(c2ccc(N(C)C)cc2)C3=O)CC1
InChIKey: LQTJOPPTSIYEES-SANMLTNESA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Binding affinity towards histamine H1 receptor was determined in guinea pig brain using [3H]pyrilamine as radioligand
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 585.71, ALogP 3.25, HBA 8, HBD 2, PSA 105.66, QED 0.35
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21
InChIKey: SZWKGOZKRMMLAJ-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activity against RARbeta2
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 351.45, ALogP 4.99, HBA 2, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): COc1cc(OC)c2cc(-c3ccncc3)cnc2c1
InChIKey: HBXDLZBPKJEWHZ-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 266.3, ALogP 3.31, HBA 4, HBD 0, PSA 44.24, QED 0.73
Compound (SMILES): Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: XNKLLVCARDGLGL-JGVFFNPUSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human HTR7 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 224.22, ALogP -0.71, HBA 5, HBD 2, PSA 84.32, QED 0.65
Compound (SMILES): COC(=O)C1C(c2ccc(Cl)cc2)CC2CCC1N2C
InChIKey: ZEOHVQFWFVMPGM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Compound was tested for inhibition of [125I]RTI-55 binding to Serotonin transporter in HEK cells
Measurement: Ki = 44.5 nM (pChEMBL 7.349999904632568)
Descriptors: MW 293.79, ALogP 3.08, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): NS(=O)(=O)C(F)(F)F
InChIKey: KAKQVSNHTBLJCH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Inhibition of bovine carbonic anhydrase 2
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 149.09, ALogP -0.21, HBA 2, HBD 1, PSA 60.16, QED 0.52
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO
InChIKey: WWUZIQQURGPMPG-KRWOKUGFSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 299.5, ALogP 3.92, HBA 3, HBD 3, PSA 66.48, QED 0.32
Compound (SMILES): O=C(O)/C=C/c1ccc(O)cc1
InChIKey: NGSWKAQJJWESNS-ZZXKWVIFSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human CA3 by stopped-flow CO2 hydration assay
Measurement: Ki = 7570 nM (pChEMBL 5.119999885559082)
Descriptors: MW 164.16, ALogP 1.49, HBA 2, HBD 2, PSA 57.53, QED 0.65
Compound (SMILES): NCCCCCCN
InChIKey: NAQMVNRVTILPCV-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 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 116.21, ALogP 0.46, HBA 2, HBD 2, PSA 52.04, QED 0.51
Compound (SMILES): Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1
InChIKey: ZVPDNRVYHLRXLX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 at 5 uM ATP
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 281.36, ALogP 3.14, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): COC(=O)c1ccc(-c2nc(O)c(C)s2)cc1
InChIKey: PIMOKRKXBVBGIP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 249.29, ALogP 2.61, HBA 5, HBD 1, PSA 59.42, QED 0.83
Compound (SMILES): Oc1ccc([C@@H]2Sc3cc(O)ccc3O[C@@H]2c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: TWZNCTCQAGRUGQ-SXOMAYOGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17-beta-estradiol from full length human estrogen receptor alpha
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 463.6, ALogP 5.93, HBA 6, HBD 2, PSA 62.16, QED 0.47
Compound (SMILES): c1csc(-c2cnc3ccccc3n2)c1
InChIKey: ADGDUIDDAMQKAG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 212.28, ALogP 3.36, HBA 3, HBD 0, PSA 25.78, QED 0.62
Compound (SMILES): O=C1NC(=S)S/C1=C\C=C\c1ccc([N+](=O)[O-])o1
InChIKey: VGDGBMXDKZEVTF-YDCWOTKKSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 282.3, ALogP 2.23, HBA 6, HBD 1, PSA 85.38, QED 0.4
Compound (SMILES): CC(/C=C/C1CC1(C)c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: BOOOLEGQBVUTKC-YWRSBGDESA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Compound was tested for functional activity in CV-1 cells transfected with an expression vector for retinoid X receptor beta using transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 352.52, ALogP 5.9, HBA 1, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): O=c1[nH]c(=O)c2nc3ccccc3nc2[nH]1
InChIKey: HAUGRYOERYOXHX-UHFFFAOYSA-N
Target: Protein Rev (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04618
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of gld-1: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of the HIV Rev protein-RRE RNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2290 (Summary (gld-1 inhibitors)), 2280 (Primary screen (gld-1 inhibitors in singlicate))]
Measurement: IC50 = 12395 nM (pChEMBL 4.909999847412109)
Descriptors: MW 214.18, ALogP 0.16, HBA 4, HBD 2, PSA 91.5, QED 0.52
Compound (SMILES): C[C@@H](CN1CCC(Cc2ccccc2)CC1)[C@@H](O)c1ccc(O)cc1
InChIKey: WVZSEUPGUDIELE-HTAPYJJXSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12879
Assay: Negative allosteric modulation of GluN2A receptor (unknown origin) expressed in xenopus laevis oocytes assessed as reduction in glycine-induced channel current by two electrode voltage clamp method
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 339.48, ALogP 4.02, HBA 3, HBD 2, PSA 43.7, QED 0.84
Compound (SMILES): Oc1cc(O)cc(/C=C/c2ccc(O)c(O)c2)c1
InChIKey: CDRPUGZCRXZLFL-OWOJBTEDSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 244.25, ALogP 2.68, HBA 4, HBD 4, PSA 80.92, QED 0.48
Compound (SMILES): N[C@H](CCCCCP(=O)(O)O)C(=O)O
InChIKey: MYDMWESTDPJANS-ZCFIWIBFSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 225.18, ALogP 0.14, HBA 3, HBD 4, PSA 120.85, QED 0.36