lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC1CC1)c1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1
InChIKey: FCVPTSOUJSWVEW-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, compounds from Powder Set 01. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 377.49, ALogP 4.98, HBA 5, HBD 1, PSA 54.88, QED 0.55
Compound (SMILES): c1ccc(-c2ccc(CNc3nc(-c4ccccn4)nnc3-c3ccccc3)cc2)cc1
InChIKey: QNRODODTMXCRKU-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Activation of GFP-tagged HIF1alpha expressed in human U2OS cells assessed as HIF1alpha nuclear translocation by high content imaging assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 415.5, ALogP 5.88, HBA 5, HBD 1, PSA 63.59, QED 0.38
Compound (SMILES): CC(=O)Nc1cc(-c2cccc(F)c2)cn2c(-c3ccc(S(C)(=O)=O)cc3)cnc12
InChIKey: DELFLPGJXRBLKO-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  18675 nM (pChEMBL 4.729000091552734)
Descriptors: MW 423.47, ALogP 4.17, HBA 5, HBD 1, PSA 80.54, QED 0.53
Compound (SMILES): C#CCN(C[C@H]1[C@H](OC(=O)Nc2cccs2)[C@H](OC(=O)Nc2cccs2)C[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12)S(=O)(=O)c1ccc(C)cc1
InChIKey: LOSQDKXYESZWLQ-JIWVNYOOSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50  34500 nM (pChEMBL 4.461999893188477)
Descriptors: MW 732.86, ALogP 5.8, HBA 10, HBD 2, PSA 151.42, QED 0.15
Compound (SMILES): COCCNc1nc(NCc2ccc(C)cc2C)c2sccc2n1
InChIKey: ZCTHZZFXNQZAFO-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  15600 nM (pChEMBL 4.807000160217285)
Descriptors: MW 342.47, ALogP 3.98, HBA 6, HBD 2, PSA 59.07, QED 0.64
Compound (SMILES): COc1cc(OC)cc(-c2c(Sc3ccccc3)c3cc(-c4ccc(OC)c(OC)c4)ccc3n2C)c1
InChIKey: XFCAZBGFMLWCFD-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: PubChem BioAssay. Counterscreen for discovery of small molecules that bind to the HIV-1-gp120 binding antibody, PG9: TR-FRET-based biochemical high throughput dose response assay to identify small molecules that bind to the control antibody, PG126, which binds to a distinct site on the HIV envelope different from the PG9 binding site. (Class of assay: confirmatory) 
Measurement: IC50  11287 nM (pChEMBL 4.947000026702881)
Descriptors: MW 511.64, ALogP 7.7, HBA 6, HBD 0, PSA 41.85, QED 0.21
Compound (SMILES): Cc1csc(N2N=C(c3ccccc3)CC2c2ccccc2)n1
InChIKey: IGNNWJOXMQCTKH-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, compounds from Powder Set 01. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 319.43, ALogP 4.81, HBA 4, HBD 0, PSA 28.49, QED 0.69
Compound (SMILES): COc1ccc(C(=O)N/C(=C\c2cn(S(=O)(=O)N(C)C)c3ccccc23)C(=O)N2CCCC2)cc1
InChIKey: YOBHFTNQRBHFKD-JWGURIENSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  4300 nM (pChEMBL 5.367000102996826)
Descriptors: MW 496.59, ALogP 2.7, HBA 6, HBD 1, PSA 100.95, QED 0.51
Compound (SMILES): CCCCCCCCN1C(=O)[C@H](CC(=O)NCCc2ccccc2OC)C[C@@]2(C(=O)OC)CCCCC=C12
InChIKey: BSDKQUAJTWZZCI-NJHZRGNWSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 7050 nM (pChEMBL 5.150000095367432)
Descriptors: MW 526.72, ALogP 5.57, HBA 5, HBD 1, PSA 84.94, QED 0.25
Compound (SMILES): COc1ccc(C2=NN(c3ccccc3)C(c3ccco3)C2)cc1
InChIKey: KPIASEIOCUARJB-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, compounds from Powder Set 01. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 318.38, ALogP 4.64, HBA 4, HBD 0, PSA 37.97, QED 0.7
Compound (SMILES): O=C(Nc1c(-c2ccc(Cl)cc2)n[nH]c1O)c1ccc(Br)cc1
InChIKey: IDILLEBJDTZATL-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  34100 nM (pChEMBL 4.4670000076293945)
Descriptors: MW 392.64, ALogP 4.45, HBA 3, HBD 3, PSA 78.01, QED 0.62
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2c2ccccc2)cc1OC
InChIKey: XGBFTJIDMRDJBZ-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, compounds from Powder Set 01. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 358.44, ALogP 5.06, HBA 4, HBD 0, PSA 34.06, QED 0.64
Compound (SMILES): Cc1nc2cc(-c3ccc(Br)cc3)nn2c(N2CCN(C(=O)c3ccoc3)CC2)c1C
InChIKey: JOSXMXVNFIZDFR-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCG2 screen, ABCB1 counter-screen. Follow-up assay..   (Class of assay: confirmatory) 
Measurement: EC50 = 0.01013 nM (pChEMBL 10.989999771118164)
Descriptors: MW 480.37, ALogP 4.33, HBA 6, HBD 0, PSA 66.88, QED 0.44
Compound (SMILES): CC(C)CNC(=O)OCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: WDZSWTMVECINSR-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity against histamine H3 receptor on synaptosomes of rat cerebral cortex
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 225.29, ALogP 1.72, HBA 3, HBD 2, PSA 67.01, QED 0.72
Compound (SMILES): CC(C)COCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: VARCUZKZYGLAKZ-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity against histamine H3 receptor on synaptosomes of rat cerebral cortex
Measurement: Ki = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 182.27, ALogP 2.01, HBA 2, HBD 1, PSA 37.91, QED 0.68
Compound (SMILES): CC(C)CCCOCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: WSQFSVAUHCBMIN-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro intrinsic activity against histamine H3 receptor from synaptosomes of rat cerebral cortex
Measurement: EC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 210.32, ALogP 2.8, HBA 2, HBD 1, PSA 37.91, QED 0.67
Compound (SMILES): CC(C)(C)CCOCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: OONQDHUXLSXJKL-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity against histamine H3 receptor from synaptosomes of rat cerebral cortex
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 210.32, ALogP 2.8, HBA 2, HBD 1, PSA 37.91, QED 0.73
Compound (SMILES): CC(C)CCOCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: HLGBRWHXFKCWFH-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity against histamine H3 receptor from synaptosomes of rat cerebral cortex
Measurement: EC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 196.29, ALogP 2.4, HBA 2, HBD 1, PSA 37.91, QED 0.68
Compound (SMILES): CCN1CCN[C@H](C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: XGQRZRZNHVQXSC-IBUTWNQASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration towards human melanocortin-4 receptor mediated cAMP accumulation in CHO cells
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 571.78, ALogP 3.25, HBA 5, HBD 3, PSA 93.78, QED 0.45
Compound (SMILES): CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H]2CN(CC(F)F)CCN2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: NROHPHNDRZJTCE-JQJBDSOESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration towards human melanocortin-4 receptor mediated cAMP accumulation in CHO cells
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 607.76, ALogP 3.5, HBA 5, HBD 3, PSA 93.78, QED 0.4
Compound (SMILES): CC(C)CN1CCN[C@H](C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: SOIXQFKXUWKJMK-WIFSAEPPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration towards human melanocortin-4 receptor mediated cAMP accumulation in CHO cells
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 599.84, ALogP 3.89, HBA 5, HBD 3, PSA 93.78, QED 0.4
Compound (SMILES): C[C@H](N)C(=O)N1CCN[C@H](C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: OOYPVXPOPNRJGE-ZFQZKVMISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration towards human melanocortin-4 receptor mediated cAMP accumulation in CHO cells
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 614.81, ALogP 2.1, HBA 6, HBD 4, PSA 136.87, QED 0.35
Compound (SMILES): CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12.Cl
InChIKey: CBHYYLPALVVVEY-MRFRVZCGSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 478.89, ALogP 0.44, HBA 9, HBD 6, PSA 181.62, QED 0.33
Compound (SMILES): CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)[N-]S(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O.[Na+]
InChIKey: GXYYUDQAGCVAGJ-HHGSPMIASA-M
Target: Non-structural protein 4b (SINGLE PROTEIN), Hepacivirus hominis
UniProt: F5B4I0
Assay: Inhibition of Hepatitis C virus genotype 1b NS4B
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 731.84, ALogP 3.14, HBA 9, HBD 3, PSA 180.52, QED 0.38
Compound (SMILES): C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12.Cl
InChIKey: VZQARNDJLLWXGL-CCHMMTNSSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 442.42, ALogP -0.44, HBA 9, HBD 6, PSA 181.62, QED 0.33
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@H]12)c1ccco1.[Na+]
InChIKey: URDOHUPGIOGTKV-JTBFTWTJSA-M
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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 424.39, ALogP -0.54, HBA 9, HBD 3, PSA 173.76, QED 0.3
Compound (SMILES): C=C[C@]1(C)C[C@@H](OC(=O)CSCCN(CC)CC)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O.O=C(O)/C=C/C(=O)O
InChIKey: YXQXDXAHCSEVSD-GCYNEOGWSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of Hepatocyte nuclear factor 4 (HNF4) dimerization. (Class of assay: confirmatory) 
Measurement: IC50  39841 nM (pChEMBL 4.400000095367432)
Descriptors: MW 493.75, ALogP 4.97, HBA 6, HBD 1, PSA 66.84, QED 0.28
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2.[Br-]
InChIKey: XMLNCADGRIEXPK-KUMOIWDRSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: In vitro receptor binding against Muscarinic acetylcholine receptor M2 in rat heart was determined using [3H]pirenzepine
Measurement: Kd = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 304.41, ALogP 2.08, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): CCCN(CC[C@H]1CC[C@H](NS(=O)(=O)c2cccnc2Cl)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: OSMDWBWUUPMWBF-BZSNNMDCSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor expressed in CHO cells by mitogenesis assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 512.15, ALogP 4.27, HBA 7, HBD 2, PSA 101.21, QED 0.49
Compound (SMILES): CCCN(CC[C@H]1CC[C@H](NC(=O)c2cccc(-c3noc(C)n3)c2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: SHUPLKKPJACSQI-VJBMBRPKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor expressed in CHO cells by mitogenesis assay
Measurement: EC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 522.72, ALogP 5.03, HBA 8, HBD 2, PSA 110.17, QED 0.41
Compound (SMILES): COC(=O)[C@@]1(C)CCCc2c1ccc1c2C(=O)C(=O)c2c(C)coc2-1
InChIKey: YFDKIHAZVQFLRC-FQEVSTJZSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS-CoV PLpro expressed in Escherichia coli BL21 (DE3) using Arg-Leu-Arg-Gly-Gly-AMC as substrate preincubated for 30 mins by fluorescence assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 338.36, ALogP 3.4, HBA 5, HBD 0, PSA 73.58, QED 0.59
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(C2CCCCC2)CC1
InChIKey: VSWSLQBTTUYKSP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to dopamine D3 receptor
Measurement: Ki > 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 299.42, ALogP 3.3, HBA 3, HBD 1, PSA 41.03, QED 0.92
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(C2CCOCC2)CC1
InChIKey: SHKKFEWDVRVDFL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Agonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as intracellular calcium mobilization after 10 to 15 mins by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.39, ALogP 2.15, HBA 4, HBD 1, PSA 50.26, QED 0.92
Compound (SMILES): Cc1ccc2[nH]c(=O)n(C3CCN(C4CCOCC4)CC3)c2c1
InChIKey: YTAGXFHCBLRULY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Agonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as intracellular calcium mobilization after 10 to 15 mins by FLIPR assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 315.42, ALogP 2.45, HBA 4, HBD 1, PSA 50.26, QED 0.93
Compound (SMILES): O=C(NC[C@]1(CC2CC2)CC[C@@H](S(=O)(=O)c2c[nH]nn2)CC1)c1ccc(Cl)cc1Cl
InChIKey: DYUGZRIQEJQQOI-SGNKCFNYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1a after 15 mins
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 471.41, ALogP 4.04, HBA 5, HBD 2, PSA 104.81, QED 0.63
Compound (SMILES): CC1CCN([C@H](c2ccc(F)cc2)c2ccc([C@@H](C)C(=O)O)cc2-c2ccc(C(F)(F)F)cc2)CC1
InChIKey: ONYWALXTZFPKAS-XHCCPWGMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 499.55, ALogP 7.52, HBA 2, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): O=[N+]([O-])c1ccc2nc(COCc3nc4ccc([N+](=O)[O-])cc4[nH]3)[nH]c2c1
InChIKey: ZQPXNYLXYNRFNP-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of ROMK S44D mutant expressed in HEK293 cells assessed as inhibition of thallium efflux incubated for 20 mins prior to thallium addition measured after 7 to 12 secs by fluorescence assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 368.31, ALogP 2.97, HBA 7, HBD 2, PSA 152.87, QED 0.39
Compound (SMILES): O=[N+]([O-])c1ccc(CCN2CCNCC2)cc1
InChIKey: LDHDLZVIOVDTCH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 235.29, ALogP 1.04, HBA 4, HBD 1, PSA 58.41, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccc(CCN2CCN(CCc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: GKZBQPSXHBJOPU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 384.44, ALogP 2.91, HBA 6, HBD 0, PSA 92.76, QED 0.51
Compound (SMILES): N#Cc1ccc(CCN2CCN(CCc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: XPWXBGYLYLSHTG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 364.45, ALogP 2.87, HBA 5, HBD 0, PSA 73.41, QED 0.56
Compound (SMILES): COCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2cnccc2c1=O
InChIKey: REXDQAIKTDDWAC-GOSISDBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 412.92, ALogP 3.15, HBA 6, HBD 0, PSA 60.25, QED 0.6
Compound (SMILES): CCCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
InChIKey: YZAHEHXQIMZHAJ-HXUWFJFHSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human H1 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: Ki = 0.912 nM (pChEMBL 9.039999961853027)
Descriptors: MW 409.96, ALogP 4.91, HBA 4, HBD 0, PSA 38.13, QED 0.56
Compound (SMILES): COCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
InChIKey: KMFDXNUGIFDFHQ-LJQANCHMSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human H1 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: Ki = 0.5129 nM (pChEMBL 9.289999961853027)
Descriptors: MW 411.93, ALogP 3.75, HBA 5, HBD 0, PSA 47.36, QED 0.59
Compound (SMILES): CN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccncc2c1=O
InChIKey: RZBPSXCZVILRNE-MRXNPFEDSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity against human CHO cells H1 receptor at 100 nM after 30 mins by FLIPR assay
Measurement: Kd = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 368.87, ALogP 3.13, HBA 5, HBD 0, PSA 51.02, QED 0.71
Compound (SMILES): CN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2cnccc2c1=O
InChIKey: HRSYZRFBUGIVHN-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human H3 receptor expressed in CHO cells assessed as inhibition of histamine-induced GTPgamma[S] binding by scintillation proximity assay
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 368.87, ALogP 3.13, HBA 5, HBD 0, PSA 51.02, QED 0.71
Compound (SMILES): CCCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2cnccc2c1=O
InChIKey: VFIDGXZRONKQBZ-LJQANCHMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 410.95, ALogP 4.3, HBA 5, HBD 0, PSA 51.02, QED 0.58
Compound (SMILES): CN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2cccnc2c1=O
InChIKey: SXNOWQCFHNZUIX-MRXNPFEDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 368.87, ALogP 3.13, HBA 5, HBD 0, PSA 51.02, QED 0.71
Compound (SMILES): CCCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2cccnc2c1=O
InChIKey: UXQVMDVKHFQOEU-LJQANCHMSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity against human CHO cells H1 receptor at 100 nM after 30 mins by FLIPR assay
Measurement: Kd = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 410.95, ALogP 4.3, HBA 5, HBD 0, PSA 51.02, QED 0.58
Compound (SMILES): COCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2cccnc2c1=O
InChIKey: YLWRKTVVIPNRDE-GOSISDBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 412.92, ALogP 3.15, HBA 6, HBD 0, PSA 60.25, QED 0.6
Compound (SMILES): CN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ncccc2c1=O
InChIKey: OUEZWZJJIKBFFV-MRXNPFEDSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity against human CHO cells H1 receptor at 100 nM after 30 mins by FLIPR assay
Measurement: Kd = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 368.87, ALogP 3.13, HBA 5, HBD 0, PSA 51.02, QED 0.71
Compound (SMILES): CCCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ncccc2c1=O
InChIKey: FNEORDYLRZOEEP-LJQANCHMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 410.95, ALogP 4.3, HBA 5, HBD 0, PSA 51.02, QED 0.58
Compound (SMILES): COCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ncccc2c1=O
InChIKey: SAMYTBZVLLYSKN-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human H3 receptor expressed in CHO cells assessed as inhibition of histamine-induced GTPgamma[S] binding by scintillation proximity assay
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 412.92, ALogP 3.15, HBA 6, HBD 0, PSA 60.25, QED 0.6
Compound (SMILES): CN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2nccnc2c1=O
InChIKey: DGZLHXBKGBELTQ-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human H3 receptor expressed in CHO cells assessed as inhibition of histamine-induced GTPgamma[S] binding by scintillation proximity assay
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 369.86, ALogP 2.52, HBA 6, HBD 0, PSA 63.91, QED 0.71
Compound (SMILES): O=c1c2ccncc2c(Cc2ccc(Cl)cc2)nn1C[C@H]1CCCN1CCCCc1ccc(OCCCN2CCCCCC2)cc1
InChIKey: CIAWHNGOFJZBCL-MGBGTMOVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 642.29, ALogP 7.17, HBA 7, HBD 0, PSA 63.49, QED 0.14
Compound (SMILES): N#Cc1ccc(CCN2CCN(CCc3ccc4nonc4c3)CC2)cc1
InChIKey: GEWMFRYQVAYXIE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 361.45, ALogP 2.5, HBA 6, HBD 0, PSA 69.19, QED 0.67
Compound (SMILES): N#Cc1cccc(CCN2CCN(CCc3ccc([N+](=O)[O-])cc3)CC2)c1
InChIKey: XOQSLAWJBMPUCB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 364.45, ALogP 2.87, HBA 5, HBD 0, PSA 73.41, QED 0.56
Compound (SMILES): O=[N+]([O-])c1ccc(CCN2CCN(CCc3ccc4nonc4c3)CC2)cc1
InChIKey: SEWIXNYQXNASBQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 381.44, ALogP 2.53, HBA 7, HBD 0, PSA 88.54, QED 0.46
Compound (SMILES): O=[N+]([O-])c1ccc(CCN2CCN(CCc3ccc(-c4ncco4)cc3)CC2)cc1
InChIKey: DZKJEZQWMOTXBR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 406.49, ALogP 3.65, HBA 6, HBD 0, PSA 75.65, QED 0.42
Compound (SMILES): O=C1OCc2c1cccc2-c1ccc(CCN2CCN(CCc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: PLCSPMWUVPYGEZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 471.56, ALogP 4.34, HBA 6, HBD 0, PSA 75.92, QED 0.28
Compound (SMILES): CCOC(=O)c1ccc(CCN2CCN(CCc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: HXQUUYKDCWCSTP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 411.5, ALogP 3.17, HBA 6, HBD 0, PSA 75.92, QED 0.36
Compound (SMILES): O=[N+]([O-])c1ccc(CCN2CCN(CCc3ccc(F)cc3)CC2)cc1
InChIKey: PWBPFWFYORTXPP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 357.43, ALogP 3.14, HBA 4, HBD 0, PSA 49.62, QED 0.56
Compound (SMILES): COc1ccc(CCN2CCN(CCc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: SNEMPWMSVQKNRJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 369.47, ALogP 3.01, HBA 5, HBD 0, PSA 58.85, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccc(CCN2CCN(CCc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: VEFIVNQPGPGWPJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 417.53, ALogP 2.4, HBA 6, HBD 0, PSA 83.76, QED 0.48
Compound (SMILES): CC(CN1CCN(CCc2ccc([N+](=O)[O-])cc2)CC1)c1ccc([N+](=O)[O-])cc1
InChIKey: GQOXXKSNEOMYOB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 398.46, ALogP 3.47, HBA 6, HBD 0, PSA 92.76, QED 0.5
Compound (SMILES): CC(Cc1ccc([N+](=O)[O-])cc1)N1CCN(CCc2ccc([N+](=O)[O-])cc2)CC1
InChIKey: SFKBOTCVPFRCEE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 398.46, ALogP 3.29, HBA 6, HBD 0, PSA 92.76, QED 0.5
Compound (SMILES): CC1CN(CCc2ccc([N+](=O)[O-])cc2)CCN1CCc1ccc([N+](=O)[O-])cc1
InChIKey: AOWSHKSCOCMIOV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 398.46, ALogP 3.29, HBA 6, HBD 0, PSA 92.76, QED 0.5
Compound (SMILES): N#Cc1ccc(CCN2CCN(CCc3ccc(C#N)cc3)CC2)cc1
InChIKey: UMQXZSKUBTWYIX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 344.46, ALogP 2.83, HBA 4, HBD 0, PSA 54.06, QED 0.81
Compound (SMILES): c1cc2nonc2cc1CCN1CCN(CCc2ccc3nonc3c2)CC1
InChIKey: UGWBPNQVJFUIPJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 378.44, ALogP 2.16, HBA 8, HBD 0, PSA 84.32, QED 0.5
Compound (SMILES): O=C1OCc2cc(CCN3CCN(CCc4ccc5c(c4)COC5=O)CC3)ccc21
InChIKey: PYUXNNYRCHVGKZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 406.48, ALogP 2.43, HBA 6, HBD 0, PSA 59.08, QED 0.69
Compound (SMILES): N#Cc1ccc(CCN2CCN(CCc3ccc4c(c3)COC4=O)CC2)cc1
InChIKey: ITKLWGVJMIJZNQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 375.47, ALogP 2.63, HBA 5, HBD 0, PSA 56.57, QED 0.73
Compound (SMILES): O=C1OCc2cc(CCN3CCN(CCc4ccc5nonc5c4)CC3)ccc21
InChIKey: IGWJOSUHQHWZMO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 392.46, ALogP 2.3, HBA 7, HBD 0, PSA 71.7, QED 0.6
Compound (SMILES): N#Cc1ccc(CCN2CCN(CCc3ccc4c(c3)COC4=O)CC2)cc1F
InChIKey: XPHJICKYBJRKLW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 393.46, ALogP 2.77, HBA 5, HBD 0, PSA 56.57, QED 0.71
Compound (SMILES): N#Cc1ccc(CCN2CCN(CCc3ccc4c(c3)COC4=O)CC2)cc1Cl
InChIKey: SDFXSBFOVNINTE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 409.92, ALogP 3.28, HBA 5, HBD 0, PSA 56.57, QED 0.69
Compound (SMILES): N#Cc1ccc(CCN2CCN(CCc3ccc4c(c3)COC4=O)CC2)cc1Br
InChIKey: QIAOITGKSVWAFJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 454.37, ALogP 3.39, HBA 5, HBD 0, PSA 56.57, QED 0.63
Compound (SMILES): COc1cc(CCN2CCN(CCc3ccc4c(c3)COC4=O)CC2)ccc1C#N
InChIKey: YTNSJONVJGMWDS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 405.5, ALogP 2.64, HBA 6, HBD 0, PSA 65.8, QED 0.66
Compound (SMILES): CCOc1cc(CCN2CCN(CCc3ccc4c(c3)COC4=O)CC2)ccc1C#N
InChIKey: UIGDPUDQDMXRLV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 419.53, ALogP 3.03, HBA 6, HBD 0, PSA 65.8, QED 0.61
Compound (SMILES): N#Cc1ccc(CCN2CCN(CCc3ccc4c(c3)COC4=O)CC2)cc1OC(F)(F)F
InChIKey: GFZFUQFFPIRNGH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 459.47, ALogP 3.53, HBA 6, HBD 0, PSA 65.8, QED 0.59
Compound (SMILES): N#Cc1ccc(CCN2CCN(CCc3ccc4c(c3)COC4=O)CC2)cc1OC1CC1
InChIKey: YVHUVIOZANOSIW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 431.54, ALogP 3.17, HBA 6, HBD 0, PSA 65.8, QED 0.6
Compound (SMILES): CSc1cc(CCN2CCN(CCc3ccc4c(c3)COC4=O)CC2)ccc1C#N
InChIKey: HXVNLBDKDPCJNH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 421.57, ALogP 3.35, HBA 6, HBD 0, PSA 56.57, QED 0.5
Compound (SMILES): CNc1cc(CCN2CCN(CCc3ccc4c(c3)COC4=O)CC2)ccc1C#N
InChIKey: AMKWVRGTVQDBBV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 404.51, ALogP 2.67, HBA 6, HBD 1, PSA 68.6, QED 0.72
Compound (SMILES): CS(=O)(=O)c1cc(CCN2CCN(CCc3ccc4c(c3)COC4=O)CC2)ccc1C#N
InChIKey: BMJBXQDRLLTLTR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 453.56, ALogP 2.03, HBA 7, HBD 0, PSA 90.71, QED 0.59
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CCC1
InChIKey: YVSXASJEPXDDQH-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) phosphorylation
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 432.18, ALogP 4.3, HBA 2, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)C1
InChIKey: COACPTNNJAFVAN-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) phosphorylation
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 448.18, ALogP 3.27, HBA 3, HBD 2, PSA 52.57, QED 0.71
Compound (SMILES): CC1(O)CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C1
InChIKey: KDQMGKLTDPLARQ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) phosphorylation
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 462.21, ALogP 3.66, HBA 3, HBD 2, PSA 52.57, QED 0.69
Compound (SMILES): Cc1cc2c(cc1-n1nnc3cc(C(=O)O)ccc31)C(C)(C)CCC2(C)C
InChIKey: QSRQAKVNYDAVIT-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to human RXRalpha-LBD (224 to 462 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant using SRC1 as coactivator peptide by isothermal titration calorimetry analysis
Measurement: Kd = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 363.46, ALogP 4.78, HBA 4, HBD 1, PSA 68.01, QED 0.71
Compound (SMILES): O=C(O)c1cc(O)cc(Cl)c1
InChIKey: RJOLIYHZZKAIET-UHFFFAOYSA-N
Target: G-protein coupled receptor 81 (SINGLE PROTEIN), Macaca mulatta
UniProt: B9UM29
Assay: Agonist activity at monkey GPR81
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 172.57, ALogP 1.74, HBA 2, HBD 2, PSA 57.53, QED 0.68
Compound (SMILES): c1ccc2nc(-c3nnc4sc(-c5cnccn5)nn34)ccc2c1
InChIKey: KQJKZLUDTONJRT-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13115
Assay: Inhibition of MKP2
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 331.36, ALogP 2.86, HBA 8, HBD 0, PSA 81.75, QED 0.49
Compound (SMILES): O=C1NC(=S)S/C1=C\c1cn(-c2ccccc2)nc1-c1cccc(OCc2ccccc2Cl)c1
InChIKey: XISNPTZRKCCEDL-UCQKPKSFSA-N
Target: Dual specificity protein phosphatase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13115
Assay: Inhibition of MKP2
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 504.04, ALogP 6.26, HBA 6, HBD 1, PSA 56.15, QED 0.25
Compound (SMILES): O=c1/c(=C/c2ccc(O)c(O)c2)sc2nc3ccccc3n12
InChIKey: PZIZLKJGPGUSCJ-ZSOIEALJSA-N
Target: Dual specificity protein phosphatase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13115
Assay: Inhibition of MKP2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.33, ALogP 1.87, HBA 6, HBD 2, PSA 74.83, QED 0.53
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)c(-c2ccco2)n1)Nc1ccccc1[N+](=O)[O-]
InChIKey: ICGNRFIGLNACTQ-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13115
Assay: Inhibition of MKP2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 423.41, ALogP 4.03, HBA 9, HBD 1, PSA 137.19, QED 0.27
Compound (SMILES): CC1=CC2=NC(=O)/C(=C/c3ccc(O)c(O)c3)C(=N)N2O1
InChIKey: WFJFMBKYNHGIHZ-ZSRFADKLSA-N
Target: Dual specificity protein phosphatase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13115
Assay: Inhibition of MKP2
Measurement: IC50 = 55400 nM (pChEMBL 4.260000228881836)
Descriptors: MW 285.26, ALogP 1.55, HBA 5, HBD 3, PSA 106.21, QED 0.54
Compound (SMILES): Cc1c(O)c(=S)ccn1Cc1ccc(-c2ccccc2)cc1
InChIKey: GLXWHSSCMFPQGL-UHFFFAOYSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa LasB elastase using aminobenzoyl-Ala-Gly-Leu-Ala-p-nitro-benzyl-amide as substrate b microtiter-based fluorimetric assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 307.42, ALogP 4.95, HBA 3, HBD 1, PSA 25.16, QED 0.69
Compound (SMILES): Cc1cc(C#N)ccc1-c1ccnc(NCc2n[nH]c3ncccc23)c1
InChIKey: CRMHIMZHDACTSU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of N-terminal His6x-tagged HIV 1 reverse transcriptase K103N mutant expressed in Escherichia coli (DE3) rosetta cells preincubated for 30 mins by SPA assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 340.39, ALogP 3.81, HBA 5, HBD 2, PSA 90.28, QED 0.59
Compound (SMILES): Cc1cc(C#N)ccc1-c1ccnc(NCc2n[nH]c3nc(F)ccc23)c1
InChIKey: ZBSBZEVAXLBBKU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of N-terminal His6x-tagged HIV 1 reverse transcriptase K103N mutant expressed in Escherichia coli (DE3) rosetta cells preincubated for 30 mins by SPA assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 358.38, ALogP 3.95, HBA 5, HBD 2, PSA 90.28, QED 0.54
Compound (SMILES): Cc1cc(C#N)ccc1-c1ccnc(NCc2n[nH]c3nc(N)ccc23)c1
InChIKey: BDFDDNBUMMBWBK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of N-terminal His6x-tagged HIV 1 reverse transcriptase K103N mutant expressed in Escherichia coli (DE3) rosetta cells preincubated for 30 mins by SPA assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 355.41, ALogP 3.39, HBA 6, HBD 3, PSA 116.3, QED 0.52
Compound (SMILES): Cc1cc(C#N)ccc1-c1ccnc(NCc2n[nH]c(-c3ccccc3)c2Cl)c1
InChIKey: JWUZWZAUNFHKOF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of N-terminal His6x-tagged HIV 1 reverse transcriptase K103N mutant expressed in Escherichia coli (DE3) rosetta cells preincubated for 30 mins by SPA assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 399.89, ALogP 5.58, HBA 4, HBD 2, PSA 77.39, QED 0.46
Compound (SMILES): Cc1cc(C#N)ccc1-c1ccnc(NCc2cc(-c3ccccn3)[nH]n2)c1
InChIKey: OLMXTAAQPGWESS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of N-terminal His6x-tagged HIV 1 reverse transcriptase K103N mutant expressed in Escherichia coli (DE3) rosetta cells preincubated for 30 mins by SPA assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 366.43, ALogP 4.33, HBA 5, HBD 2, PSA 90.28, QED 0.55
Compound (SMILES): Cc1cc(C#N)ccc1-c1ccnc(NCc2n[nH]c(-c3ccccn3)c2Cl)c1
InChIKey: ZATRYYVNXSDBII-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of N-terminal His6x-tagged HIV 1 reverse transcriptase K103N mutant expressed in Escherichia coli (DE3) rosetta cells preincubated for 30 mins by SPA assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 400.87, ALogP 4.98, HBA 5, HBD 2, PSA 90.28, QED 0.49
Compound (SMILES): Cc1ccncc1-c1cccc2c1ncn2-c1ccccn1
InChIKey: WDKLQTCTEXQEBO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 286.34, ALogP 3.79, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): Cc1ccncc1-c1cccc2c1ncn2-c1cnccn1
InChIKey: PWNBMSMZAGANKS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 287.33, ALogP 3.19, HBA 5, HBD 0, PSA 56.49, QED 0.57
Compound (SMILES): Cc1ccncc1-c1cccc2c1ncn2CC(F)(F)F
InChIKey: OFFVLUDFSIUVMI-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17A1 expressed in HEK293 cell microsomes using [3H]-pregnenolone as substrate incubated for 45 mins by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 291.28, ALogP 3.97, HBA 3, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): Cl.N[C@@H]1CCCN(c2nc3c4ccccc4[nH]c(=O)c3n2Cc2ccccc2Cl)C1
InChIKey: SNVONXJNGUSJSV-XFULWGLBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using Gly-Pro-AMC as substrate by fluorimetric analysis
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 407.91, ALogP 3.51, HBA 5, HBD 2, PSA 79.94, QED 0.54
Compound (SMILES): Cc1ccc(C2=NN(c3ccccc3)C(c3ccccc3)C2)cc1
InChIKey: GDBZFBSFHRVCHG-UHFFFAOYSA-N
Target: Botulinum neurotoxin type F (SINGLE PROTEIN), Clostridium botulinum
UniProt: P30996
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, compounds from Powder Set 01. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 312.42, ALogP 5.35, HBA 2, HBD 0, PSA 15.6, QED 0.64
Compound (SMILES): C[C@H](Nc1nc(-c2ccccn2)nnc1-c1ccccc1)C1CCCCC1
InChIKey: SWSOEWNFYYVHKJ-INIZCTEOSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Activation of human HIF1alpha expressed in human U2OS cells assessed as increase in VEGF expression by RT-PCR analysis
Measurement: EC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 359.48, ALogP 4.98, HBA 5, HBD 1, PSA 63.59, QED 0.7
Compound (SMILES): CCOC(=O)[C@]12Cc3cc(C)ccc3[C@H]1N(C1CCCCC1)C(=O)c1cc(OC)ccc12
InChIKey: YEVHELZKHHPYFG-SQHAQQRYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of nucleotide-binding oligomerization domain containing 2 (NOD2) and receptor-interacting serine-threonine kinase 2 (RIPK2): Fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) 
Measurement: IC50  19347 nM (pChEMBL 4.7129998207092285)
Descriptors: MW 433.55, ALogP 4.89, HBA 4, HBD 0, PSA 55.84, QED 0.64
Compound (SMILES): Cc1ccc(-c2ncn(-c3ccc(Nc4nccc(-c5cccc(N6CCOCC6)c5)n4)cc3)n2)cn1
InChIKey: QDMXVKKPYBGIAS-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT (unknown origin)
Measurement: Kd > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 490.57, ALogP 4.67, HBA 9, HBD 1, PSA 93.88, QED 0.37
Compound (SMILES): CCOC(=O)[C@]12Cc3cc(OC)ccc3[C@H]1N(C1CCCCC1)C(=O)c1ccccc12
InChIKey: SRFVVMRHYFJDPF-BVAGGSTKSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  6500 nM (pChEMBL 5.186999797821045)
Descriptors: MW 419.52, ALogP 4.58, HBA 4, HBD 0, PSA 55.84, QED 0.68