lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cn(Cc2ccccc2)c2ccccc12
InChIKey: ANSRLQBLINBKAG-YVLHZVERSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against HIV-1 integrase mediated strand transfer reaction
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 321.33, ALogP 3.24, HBA 4, HBD 2, PSA 79.53, QED 0.43
Compound (SMILES): N#Cc1cc(O)cc2nc(-c3ccc(O)cc3)oc12
InChIKey: PCWJJXZGAQSUKE-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62986
Assay: Inhibition of [3H]17-beta-estradiol binding to rat ER beta expressed in Escherichia coli
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 252.23, ALogP 2.78, HBA 5, HBD 2, PSA 90.28, QED 0.69
Compound (SMILES): C[C@H]1C(=O)N(Cc2ccccc2)C(=O)N2CCC[C@@H](N[C@@H](Cc3c[nH]c4ccccc34)C(=O)OC3C4CC5CC(C4)CC3C5)C12
InChIKey: DTGJHQGHJDTHDH-BDZYEGAZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of (Thr,Nle)-CCK-9 -induced inositol phosphate production in COS-7 cells expressing human CCK2 receptor
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 608.78, ALogP 5.67, HBA 5, HBD 2, PSA 94.74, QED 0.32
Compound (SMILES): COc1ccc(S(=O)(=O)NCCCN2CCN(c3ccccc3OC)CC2)cc1
InChIKey: FJGYVPIKFQWJJI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in CHOK1 cell membrane
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 419.55, ALogP 2.19, HBA 6, HBD 1, PSA 71.11, QED 0.63
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc([N+](=O)[O-])o1
InChIKey: URUONALALDHCBG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 290.32, ALogP 2.89, HBA 4, HBD 1, PSA 85.38, QED 0.68
Compound (SMILES): Oc1ccc(-c2nc3cc(O)ccc3o2)cc1
InChIKey: DPAMLAKLEWYMGF-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: O08537
Assay: Inhibition of [3H]17-beta-estradiol binding to mouse ER beta expressed in Escherichia coli
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 227.22, ALogP 2.91, HBA 4, HBD 2, PSA 66.49, QED 0.67
Compound (SMILES): C[C@H](Cc1c[nH]c2c(OS(=O)(=O)c3cccnc3)cccc12)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccs2)c1
InChIKey: IKLSTZJKPLQBND-CLOONOSVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at Homo sapiens (human) beta2 adrenoreceptor
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 612.76, ALogP 4.45, HBA 9, HBD 4, PSA 150.48, QED 0.15
Compound (SMILES): O=Cc1cc(O)cc2nc(-c3ccc(O)cc3)oc12
InChIKey: RVKNUINNULNHGO-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: O08537
Assay: Inhibition of [3H]17-beta-estradiol binding to mouse ER beta expressed in Escherichia coli
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 255.23, ALogP 2.72, HBA 5, HBD 2, PSA 83.56, QED 0.69
Compound (SMILES): C[C@H](Cc1c[nH]c2c(OS(=O)(=O)c3cccs3)cccc12)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccs2)c1
InChIKey: MHZUEPXBTVAPLN-JPYJTQIMSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonistic activity was determined by measuring cAMP accumulation in CHO cells expressing cloned human Beta-2 adrenergic receptor
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 617.8, ALogP 5.11, HBA 9, HBD 4, PSA 137.59, QED 0.14
Compound (SMILES): CN(C)c1ccc(N2C(=O)CC3[C@H](N[C@@H](Cc4c[nH]c5ccccc45)C(=O)OC4C5CC6CC(C5)CC4C6)CCCN3C2=O)cc1
InChIKey: JFEMEKUOHMARQZ-SRDVELTKSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of (Thr,Nle)-CCK-9 -induced inositol phosphate production in COS-7 cells expressing human CCK2 receptor
Measurement: EC50 = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 623.8, ALogP 5.49, HBA 6, HBD 2, PSA 97.98, QED 0.32
Compound (SMILES): C[C@H]1C(=O)N(c2ccc(N(C)C)cc2)C(=O)N2CCC[C@@H](N[C@@H](Cc3c[nH]c4ccccc34)C(=O)OC3C4CC5CC(C4)CC3C5)C12
InChIKey: JOKSRMFADWQTKR-OZBPEYIMSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of (Thr,Nle)-CCK-9 -induced inositol phosphate production in COS-7 cells expressing human CCK2 receptor
Measurement: EC50 = 2371 nM (pChEMBL 5.619999885559082)
Descriptors: MW 637.83, ALogP 5.74, HBA 6, HBD 2, PSA 97.98, QED 0.31
Compound (SMILES): C=Cc1cc(O)cc2nc(-c3ccc(O)c(F)c3)oc12
InChIKey: MQIMZDXIAHJKQP-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: O08537
Assay: Inhibition of [3H]17-beta-estradiol binding to mouse ER beta expressed in Escherichia coli
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 271.25, ALogP 3.69, HBA 4, HBD 2, PSA 66.49, QED 0.75
Compound (SMILES): Oc1ccc(-c2nc3cc(O)cc(Br)c3o2)cc1
InChIKey: BAAILVWEAXFTSF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06211
Assay: Inhibition of [3H]17-beta-estradiol binding to rat ER alpha expressed in Escherichia coli
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 306.12, ALogP 3.67, HBA 4, HBD 2, PSA 66.49, QED 0.72
Compound (SMILES): [Br-].[Br-].c1cc(C[n+]2ccc(N3CCCCC3)cc2)cc(-c2cccc(C[n+]3ccc(N4CCCCC4)cc3)c2)c1
InChIKey: WWAPMMIEMXMZEG-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 504.72, ALogP 6.01, HBA 2, HBD 0, PSA 14.24, QED 0.29
Compound (SMILES): O=C(O)Cc1cn(Cc2cccc(Cl)c2)c2ccccc12
InChIKey: BMZCMTIGPMYJKO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 299.76, ALogP 3.97, HBA 2, HBD 1, PSA 42.23, QED 0.79
Compound (SMILES): Oc1cc(Br)c2oc(-c3ccc(O)c(F)c3)nc2c1
InChIKey: GGHZQYDERZQJFP-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: O08537
Assay: Inhibition of [3H]17-beta-estradiol binding to mouse ER beta expressed in Escherichia coli
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 324.11, ALogP 3.81, HBA 4, HBD 2, PSA 66.49, QED 0.71
Compound (SMILES): C[C@H](Cc1c[nH]c2c(OS(=O)(=O)c3ccccc3)cccc12)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccs2)c1
InChIKey: GCQVZQCNVVPWFA-IBVKSMDESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonistic activity was determined by measuring cAMP accumulation in CHO cells expressing cloned human Beta-2 adrenergic receptor
Measurement: EC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 611.77, ALogP 5.05, HBA 8, HBD 4, PSA 137.59, QED 0.14
Compound (SMILES): CCC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: WUPUZEMRHDROEO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR Leu858Arg and Thr790Met mutant by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 371.24, ALogP 4.48, HBA 4, HBD 2, PSA 66.91, QED 0.71
Compound (SMILES): Oc1ccc(-c2nc3ccc(O)cc3o2)cc1
InChIKey: PDCFEVXISBNCNF-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: O08537
Assay: Inhibition of [3H]17-beta-estradiol binding to mouse ER beta expressed in Escherichia coli
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 227.22, ALogP 2.91, HBA 4, HBD 2, PSA 66.49, QED 0.67
Compound (SMILES): C[C@H](Cc1c[nH]c2c(S(C)(=O)=O)cccc12)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccc(N)c2)c1
InChIKey: QVQLGSIODBNTES-OSPHWJPCSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding inhibition constant was determined by inhibition of [125I]-iodocyanopindolol binding to Beta-1 adrenergic receptor
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 542.68, ALogP 3.21, HBA 7, HBD 5, PSA 154.38, QED 0.19
Compound (SMILES): O=c1ccc2ccccc2[nH]1
InChIKey: LISFMEBWQUVKPJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins to 72 hrs measured after 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 6230 nM (pChEMBL 5.210000038146973)
Descriptors: MW 145.16, ALogP 1.53, HBA 1, HBD 1, PSA 32.86, QED 0.6
Compound (SMILES): CSc1ccc2c(c1)c(CCN)c(C)n2Cc1ccccc1Cl
InChIKey: XNGZKLFCPYJUAT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 344.91, ALogP 4.87, HBA 3, HBD 1, PSA 30.95, QED 0.67
Compound (SMILES): CCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIKey: HWPOZMMTECRYLB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10608
Assay: Vasodilating activity against phenylephrine-induced contraction in rat thoracic aorta in presence of 1H-[1,2,4]oxadiazolo-[4,3-a]quinoxalin-1-one
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 270.27, ALogP 0.54, HBA 6, HBD 0, PSA 96.34, QED 0.75
Compound (SMILES): O=C1Nc2ccc(Br)cc2/C1=C/C(=O)c1ccccc1
InChIKey: AZHMGLXVLSUTGY-LCYFTJDESA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibitory activity against Plasmodium falciparum cyclin dependent protein kinase, Pfmrk
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 328.17, ALogP 3.67, HBA 2, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1.O=S(=O)(O)CCO.O=S(=O)(O)CCO
InChIKey: YBVNFKZSMZGRAD-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 340.43, ALogP 2.88, HBA 4, HBD 4, PSA 118.2, QED 0.3
Compound (SMILES): Clc1ccc(Cl)c(SCCCN2CCNCC2)c1
InChIKey: YCJUISCEMNHDHX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 305.27, ALogP 3.38, HBA 3, HBD 1, PSA 15.27, QED 0.66
Compound (SMILES): O=C(O)c1nc(-c2cccc(OCc3ccccc3)c2)nc(O)c1O
InChIKey: IHENRRNKCCTTGR-UHFFFAOYSA-N
Target: DNA polymerase I (SINGLE PROTEIN), Escherichia coli
UniProt: P00582
Assay: Inhibitory concentration required to inhibit Klenow DNA-dependent DNA polymerase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.32, ALogP 2.83, HBA 6, HBD 3, PSA 112.77, QED 0.66
Compound (SMILES): O=C(O)c1nc(-c2cccc(O)c2)nc(O)c1O
InChIKey: IUNIIGJVJCSRMN-UHFFFAOYSA-N
Target: DNA polymerase I (SINGLE PROTEIN), Escherichia coli
UniProt: P00582
Assay: Inhibitory concentration required to inhibit Klenow DNA-dependent DNA polymerase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.19, ALogP 0.96, HBA 6, HBD 4, PSA 123.77, QED 0.62
Compound (SMILES): COc1ccc2c(c1)c1c(C)c3cnccc3c(C)c1n2CCCN
InChIKey: FFGIBLYMAQEJFJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 333.44, ALogP 4.32, HBA 4, HBD 1, PSA 53.07, QED 0.61
Compound (SMILES): [Br-].[Br-].c1cc(C[n+]2ccc(N3CCCCC3)cc2)ccc1C[n+]1ccc(N2CCCCC2)cc1
InChIKey: VEBHCDGTGOUFGQ-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 428.62, ALogP 4.34, HBA 2, HBD 0, PSA 14.24, QED 0.54
Compound (SMILES): CCCCNc1c(CN)cnc2cc(Cl)ccc12
InChIKey: LKEMVVCLTDWQJE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 263.77, ALogP 3.56, HBA 3, HBD 2, PSA 50.94, QED 0.81
Compound (SMILES): O=C(O)c1nc(-c2ccc(Cl)cc2)nc(O)c1O
InChIKey: XNDKQQKHTBDWNQ-UHFFFAOYSA-N
Target: DNA polymerase I (SINGLE PROTEIN), Escherichia coli
UniProt: P00582
Assay: Inhibitory concentration required to inhibit Klenow DNA-dependent DNA polymerase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.64, ALogP 1.91, HBA 5, HBD 3, PSA 103.54, QED 0.77
Compound (SMILES): COc1cc2cc3c4cc(OC)c(OC)cc4cc[n+]3c(C)c2cc1OC.[Cl-]
InChIKey: PDYBUYVOPAJLKP-UHFFFAOYSA-M
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 364.42, ALogP 4.07, HBA 4, HBD 0, PSA 41.02, QED 0.31
Compound (SMILES): CN(c1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1
InChIKey: SNRUTMWCDZHKKM-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Binding affinity to RIPK3 (unknown origin) by Kinomescan method
Measurement: Kd = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 573.56, ALogP 5.18, HBA 8, HBD 4, PSA 151.57, QED 0.23
Compound (SMILES): C[C@H]1COC2=C1C(=O)C(=O)c1c2ccc2c1CCCC2(C)C
InChIKey: GVKKJJOMQCNPGB-JTQLQIEISA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 296.37, ALogP 3.44, HBA 3, HBD 0, PSA 43.37, QED 0.69
Compound (SMILES): CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@H]2C[C@H]3CC[C@@H]2NC3)CC1
InChIKey: KHTORJRLHSSEND-HBMTYJCASA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibition concentration (binding affinity) exhibited against human melanocortin receptor 5 by radio labeled ligand assay (Displacement of [125I]NDP-alpha-MSH from the human receptors expressed in CHO cells)
Measurement: EC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 568.78, ALogP 4.34, HBA 4, HBD 3, PSA 90.54, QED 0.46
Compound (SMILES): COc1ccc(CC(=O)NCC2(N3CCN(C(=O)[C@@H](Cc4ccc(Cl)cc4Cl)NC(=O)CCN)CC3)CCCCC2)cc1
InChIKey: SDXNKLFMLKIOBP-MUUNZHRXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-AgRP(83132) (radioligand) binding to the hMC4R stably expressed in HEK293 cells
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 632.63, ALogP 3.58, HBA 6, HBD 3, PSA 117, QED 0.33
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1
InChIKey: SPXFAUXQZWJGCJ-ROUUACIJSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of pig PREP expressed in Escherichia coli using Z-Gly-Pro-p-nitroanilide substrate
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 339.44, ALogP 2.51, HBA 3, HBD 0, PSA 64.41, QED 0.83
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: FSQKKOOTNAMONP-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 415.83, ALogP 3.47, HBA 6, HBD 1, PSA 94.83, QED 0.62
Compound (SMILES): CCOC(=O)/C=C(/c1ccccc1)C(C)N(C)CC(=O)OCC
InChIKey: CBFVBEMCWJYACH-FOWTUZBSSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: H-bonding interaction between amino acid residue (Tyr-140) of Sodium- and chloride-dependent GABA transporter 1TM3 and compound was determined
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 319.4, ALogP 2.52, HBA 5, HBD 0, PSA 55.84, QED 0.54
Compound (SMILES): Cc1coc2c1C(=O)C(=O)c1c-2ccc2c(C)cccc12
InChIKey: AIGAZQPHXLWMOJ-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS-CoV 3CLpro expressed in Escherichia coli BL21 (DE3) using Dabcyl-KNSTLQSGLRKE-Edan as substrate after 60 mins by FRET analysis
Measurement: IC50 = 38700 nM (pChEMBL 4.409999847412109)
Descriptors: MW 276.29, ALogP 4.1, HBA 3, HBD 0, PSA 47.28, QED 0.58
Compound (SMILES): Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C
InChIKey: HYXITZLLTYIPOF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 294.35, ALogP 4.25, HBA 3, HBD 0, PSA 47.28, QED 0.68
Compound (SMILES): CCCCCCCCCCCCCCSCC(=O)O
InChIKey: IPBCWPPBAWQYOO-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 288.5, ALogP 5.51, HBA 2, HBD 1, PSA 37.3, QED 0.4
Compound (SMILES): CN1C[C@H]2CC[C@@H]1[C@H](C(=O)N[C@H](Cc1ccc(F)cc1)C(=O)N1CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC1)C2
InChIKey: ARFBDECCXOFCBN-HOLBEBDISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Inhibition concentration (binding affinity) against mouse melanocortin receptor 4 by displacement of [125I]NDP-alpha-MSH from the human receptors expressed in CHO cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 582.8, ALogP 4.69, HBA 4, HBD 2, PSA 81.75, QED 0.49
Compound (SMILES): CN1C[C@H]2CC[C@@H]1[C@@H](C(=O)N[C@H](Cc1ccc(F)cc1)C(=O)N1CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC1)C2
InChIKey: ARFBDECCXOFCBN-BENTYHEHSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibition concentration (binding affinity) exhibited against human melanocortin receptor 5 by radio labeled ligand assay (Displacement of [125I]NDP-alpha-MSH from the human receptors expressed in CHO cells)
Measurement: EC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 582.8, ALogP 4.69, HBA 4, HBD 2, PSA 81.75, QED 0.49
Compound (SMILES): CCn1c(-c2nonc2N)nc2cnccc21
InChIKey: UGHABJRZQKZAHP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibitory concentration against selected kinase DYRK1-alpha
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 230.23, ALogP 1.08, HBA 7, HBD 1, PSA 95.65, QED 0.71
Compound (SMILES): CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1
InChIKey: PIDSZXPFGCURGN-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 251.71, ALogP 2.9, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(C2(CNC(=O)Cc3ccccc3)CCCCC2)CC1
InChIKey: HHHGGOMKUAYOJZ-HHHXNRCGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-AgRP(83132) (radioligand) binding to the hMC4R stably expressed in HEK293 cells; 
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 602.61, ALogP 3.58, HBA 5, HBD 3, PSA 107.77, QED 0.36
Compound (SMILES): N#Cc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H](CN4C(=O)Oc4ccc(F)cc4)N3C2=O)cc1C(F)(F)F
InChIKey: CKXSVQMWAXGFRT-JCGIZDLHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro antagonistic activity against mutant androgen receptor of LNCap cells
Measurement: IC50 = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 474.37, ALogP 3.51, HBA 5, HBD 0, PSA 93.95, QED 0.49
Compound (SMILES): CCOC(=O)/C=C(\c1ccccc1)C(C)N(C)CC(=O)OCC
InChIKey: CBFVBEMCWJYACH-VBKFSLOCSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: H-bonding interaction between amino acid residue (Tyr-140) of Sodium- and chloride-dependent GABA transporter 1TM3 and compound was determined
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 319.4, ALogP 2.52, HBA 5, HBD 0, PSA 55.84, QED 0.54
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)Nc2nnc(C(F)(F)F)s2)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIKey: HQFNFOOGGLSBBT-AWNIVKPZSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Binding affinity to GST-tagged ERRalpha-LBD (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 61.33 nM (pChEMBL 7.210000038146973)
Descriptors: MW 596.43, ALogP 6.73, HBA 7, HBD 1, PSA 97.13, QED 0.18
Compound (SMILES): NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(C2(CNCc3ccccc3F)CCCCC2)CC1
InChIKey: VJKFFBCITMWDAV-HHHXNRCGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-AgRP(83132) (radioligand) binding to the hMC4R stably expressed in HEK293 cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 592.59, ALogP 4.15, HBA 5, HBD 3, PSA 90.7, QED 0.37
Compound (SMILES): CCn1c(-c2nonc2N)nc2ccccc21
InChIKey: HCRQPXYLXXLKPT-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibitory concentration exhibited towards MSK-1
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 229.24, ALogP 1.69, HBA 6, HBD 1, PSA 82.76, QED 0.72
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(CNC3CCNCC3)c21
InChIKey: MBCJUIJWPYUEBX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibitory concentration against selected kinase DYRK1-alpha
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 342.41, ALogP 0.92, HBA 9, HBD 3, PSA 119.71, QED 0.63
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3cccc4c3sc3ccccc34)cccc12
InChIKey: JAMULYFATHSZJM-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK autophosphorylation at S2056 in human HeLa cells
Measurement: EC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 413.5, ALogP 5.66, HBA 5, HBD 0, PSA 42.68, QED 0.37
Compound (SMILES): CC(C)(C)c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1
InChIKey: ZNTCURDIWRJLBI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Binding affinity for human cyclin-dependent kinase 4
Measurement: Ki = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 344.42, ALogP 4.23, HBA 6, HBD 1, PSA 68, QED 0.6
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1OCc1ccc(Cl)c(Cl)c1)[C@]2(F)C(=O)O
InChIKey: LFAGGDAZZKUVKO-JAGWWQSPSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Binding affinity towards metabotropic glutamate receptor 7 of rat expressed in CHO cells was determined by using [3H]MGS-0008
Measurement: Ki = 664 nM (pChEMBL 6.179999828338623)
Descriptors: MW 378.18, ALogP 2.1, HBA 4, HBD 3, PSA 109.85, QED 0.72
Compound (SMILES): O=C(Nc1cccc(C2=NCCN2)c1)Nc1cccc(C2=NCCN2)c1
InChIKey: SCEVFJUWLLRELN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25917
Assay: MMV: MAP2K Protein kinase inhibition assay using recombinant PfMAP2K, protein substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 0.5 mM DTT, 1 mM MgCl2, 0.5 mg/mL BSA, and 10 ug/ml MAP2 in a buffer of 50 mM HEPES (pH 7.0). 0.5 mg/mL histone III-S served as the substrate (13); 100 uM AMP-PNP, an ATP analog, was used as a control inhibitor. Incubation time was 4 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 348.41, ALogP 2.03, HBA 5, HBD 4, PSA 89.91, QED 0.68
Compound (SMILES): c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1
InChIKey: LIYXXFOSHNQSRD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity for human glycogen synthase kinase 3 beta
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 288.31, ALogP 2.93, HBA 6, HBD 1, PSA 68, QED 0.63
Compound (SMILES): COc1cc(Nc2nccc(-c3cnn4ncccc34)n2)cc(OC)c1
InChIKey: XSJMSGALWUODPK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Binding affinity for human cyclin-dependent kinase 4
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 348.37, ALogP 2.95, HBA 8, HBD 1, PSA 86.46, QED 0.59
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1
InChIKey: SGEGOXDYSFKCPT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at recombinant human 5-HT1AR extracted from CHO cell membrane in presence of [35S]GTPgammaS by by liquid scintillation counting method
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 441.54, ALogP 4.03, HBA 5, HBD 2, PSA 102.29, QED 0.42
Compound (SMILES): NC(=O)c1cccc(-c2cccc(OC(=O)NC3CCCCC3)c2)c1
InChIKey: ROFVXGGUISEHAM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH expressed in Escherichia coli assessed as hydrolysis of [3H]-AEA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 338.41, ALogP 3.87, HBA 3, HBD 2, PSA 81.42, QED 0.89
Compound (SMILES): C[C@H](Cc1c[nH]c2ccccc12)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccs2)c1
InChIKey: MHWIKAADEJCYCU-ZHRRBRCNSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding inhibition constant was determined by inhibition of [125I]iodocyanopindolol binding to Beta-3 adrenergic receptor
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 455.61, ALogP 4.28, HBA 5, HBD 4, PSA 94.22, QED 0.3
Compound (SMILES): N#Cc1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1
InChIKey: YRSCDRTXWYUNBB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by scintillation proximity assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 313.32, ALogP 2.8, HBA 7, HBD 1, PSA 91.79, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1
InChIKey: RVBOIHXTZQGXRV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Binding affinity for human cyclin-dependent kinase 4
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 333.31, ALogP 2.84, HBA 8, HBD 1, PSA 111.14, QED 0.45
Compound (SMILES): Cc1[nH]c([C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2ccc(O)cc2)nc1-c1ccccc1
InChIKey: PHZQHCMEUDDSTI-DQEYMECFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for Mu opioid receptor of rat brain
Measurement: Ki = 85.6 nM (pChEMBL 7.070000171661377)
Descriptors: MW 452.56, ALogP 4.29, HBA 4, HBD 3, PSA 95.24, QED 0.42
Compound (SMILES): Cc1onc(-c2ccc(Cl)o2)c1-c1ccccc1
InChIKey: IPAVFMUBTIUYBW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by peroxidase activity-based colorimetric assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 259.69, ALogP 4.56, HBA 3, HBD 0, PSA 39.17, QED 0.68
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3cnn4ncccc34)n2)c1
InChIKey: WKITVSVNTNNVLF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Binding affinity for human cyclin-dependent kinase 4
Measurement: Ki = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 316.37, ALogP 3.55, HBA 6, HBD 1, PSA 68, QED 0.63
Compound (SMILES): Cc1[nH]c([C@@H]2CCCCN2C(=O)[C@@H](N)Cc2ccc(O)cc2)nc1-c1ccccc1
InChIKey: MKNJLSBSRYKNIQ-SFTDATJTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Activity against mu opioid receptor by stimulation of [35S]GTP-gamma-S binding in CHO-hgamma cells
Measurement: EC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 404.51, ALogP 3.71, HBA 4, HBD 3, PSA 95.24, QED 0.6
Compound (SMILES): C[C@H](Cc1c[nH]c2c(OCC(=O)O)cccc12)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccs2)c1
InChIKey: WATLMDUSELNTHD-IERDGZPVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding inhibition constant was determined by inhibition of [125I]iodocyanopindolol binding to Beta-3 adrenergic receptor
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 529.64, ALogP 3.75, HBA 7, HBD 5, PSA 140.75, QED 0.19
Compound (SMILES): C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccs2)c1
InChIKey: ATOBZBFTPJRCNY-IERDGZPVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding inhibition constant was determined by inhibition of [125I]iodocyanopindolol binding to Beta-3 adrenergic receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 549.7, ALogP 3.62, HBA 8, HBD 4, PSA 137.59, QED 0.21
Compound (SMILES): CSc1ccc([C@H]2CN3CCC[C@H]3c3ccccc32)cc1
InChIKey: YVKDUIAAPBKHMJ-MOPGFXCFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: In vitro binding affinity against monoamine transporter NET (norepinephrine transporter) in LLC-PK1 cell membranes.
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 295.45, ALogP 4.69, HBA 2, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1c1nc(-c2ccccc2)c[nH]1
InChIKey: SWZLGDBFWBZXTL-ZCYQVOJMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of mu opioid receptor mediated GTPgammaS binding to CHO cell membranes
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 438.53, ALogP 3.98, HBA 4, HBD 3, PSA 95.24, QED 0.44
Compound (SMILES): Oc1ccc(-c2noc3cc(O)ccc23)cc1
InChIKey: DPKXDXRRZZTHNM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19785
Assay: Inhibition of [3H]17-beta-estradiol binding to mouse ER alpha expressed in Escherichia coli
Measurement: IC50 = 1089 nM (pChEMBL 5.960000038146973)
Descriptors: MW 227.22, ALogP 2.91, HBA 4, HBD 2, PSA 66.49, QED 0.67
Compound (SMILES): COc1cccc(Nc2nccc(-c3cnn4ncccc34)n2)c1
InChIKey: GBNWWXHUOVAUHT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 318.34, ALogP 2.94, HBA 7, HBD 1, PSA 77.23, QED 0.62
Compound (SMILES): CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: VOVIALXJUBGFJZ-KWVAZRHASA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 918 ]
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 430.54, ALogP 2.72, HBA 6, HBD 2, PSA 93.06, QED 0.71
Compound (SMILES): COc1cccc2c(C[C@@H](C)NC[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3)c[nH]c12
InChIKey: GGFAWZQZGYUXOY-IERDGZPVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity was determined by measuring cAMP accumulation in CHO cells expressing cloned human Beta-3 adrenergic receptor
Measurement: EC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 485.63, ALogP 4.29, HBA 6, HBD 4, PSA 103.45, QED 0.27
Compound (SMILES): N#Cc1cc(O)cc2nc(-c3ccc(O)cc3)oc12
InChIKey: PCWJJXZGAQSUKE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06211
Assay: Inhibition of [3H]17-beta-estradiol binding to rat ER alpha expressed in Escherichia coli
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 252.23, ALogP 2.78, HBA 5, HBD 2, PSA 90.28, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)NCCCN2CCN(c3ccccc3OC)CC2)cc1
InChIKey: FJGYVPIKFQWJJI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in CHOK1 cell membrane
Measurement: IC50 = 5168 nM (pChEMBL 5.289999961853027)
Descriptors: MW 419.55, ALogP 2.19, HBA 6, HBD 1, PSA 71.11, QED 0.63
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc([N+](=O)[O-])o1
InChIKey: URUONALALDHCBG-UHFFFAOYSA-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 = 2002 nM (pChEMBL 5.699999809265137)
Descriptors: MW 290.32, ALogP 2.89, HBA 4, HBD 1, PSA 85.38, QED 0.68
Compound (SMILES): Oc1ccc(-c2nc3cc(O)ccc3o2)cc1
InChIKey: DPAMLAKLEWYMGF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19785
Assay: Inhibition of [3H]17-beta-estradiol binding to mouse ER alpha expressed in Escherichia coli
Measurement: IC50 = 1629 nM (pChEMBL 5.789999961853027)
Descriptors: MW 227.22, ALogP 2.91, HBA 4, HBD 2, PSA 66.49, QED 0.67
Compound (SMILES): O=Cc1cc(O)cc2nc(-c3ccc(O)cc3)oc12
InChIKey: RVKNUINNULNHGO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19785
Assay: Inhibition of [3H]17-beta-estradiol binding to mouse ER alpha expressed in Escherichia coli
Measurement: IC50 = 2601 nM (pChEMBL 5.579999923706055)
Descriptors: MW 255.23, ALogP 2.72, HBA 5, HBD 2, PSA 83.56, QED 0.69
Compound (SMILES): C=Cc1cc(O)cc2nc(-c3ccc(O)c(F)c3)oc12
InChIKey: MQIMZDXIAHJKQP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19785
Assay: Inhibition of [3H]17-beta-estradiol binding to mouse ER alpha expressed in Escherichia coli
Measurement: IC50 = 746 nM (pChEMBL 6.130000114440918)
Descriptors: MW 271.25, ALogP 3.69, HBA 4, HBD 2, PSA 66.49, QED 0.75
Compound (SMILES): Oc1ccc(-c2nc3cc(O)cc(Br)c3o2)cc1
InChIKey: BAAILVWEAXFTSF-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: O08537
Assay: Inhibition of [3H]17-beta-estradiol binding to mouse ER beta expressed in Escherichia coli
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 306.12, ALogP 3.67, HBA 4, HBD 2, PSA 66.49, QED 0.72
Compound (SMILES): Oc1cc(Br)c2oc(-c3ccc(O)c(F)c3)nc2c1
InChIKey: GGHZQYDERZQJFP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19785
Assay: Inhibition of [3H]17-beta-estradiol binding to mouse ER alpha expressed in Escherichia coli
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 324.11, ALogP 3.81, HBA 4, HBD 2, PSA 66.49, QED 0.71
Compound (SMILES): CCC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: WUPUZEMRHDROEO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR Leu858Arg mutant by HTRF assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 371.24, ALogP 4.48, HBA 4, HBD 2, PSA 66.91, QED 0.71
Compound (SMILES): Oc1ccc(-c2nc3ccc(O)cc3o2)cc1
InChIKey: PDCFEVXISBNCNF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19785
Assay: Inhibition of [3H]17-beta-estradiol binding to mouse ER alpha expressed in Escherichia coli
Measurement: IC50 = 1335 nM (pChEMBL 5.880000114440918)
Descriptors: MW 227.22, ALogP 2.91, HBA 4, HBD 2, PSA 66.49, QED 0.67
Compound (SMILES): C[C@H](Cc1c[nH]c2c(S(C)(=O)=O)cccc12)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccc(N)c2)c1
InChIKey: QVQLGSIODBNTES-OSPHWJPCSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding inhibition constant was determined by inhibition of [125I]iodocyanopindolol binding to Beta-2 adrenergic receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 542.68, ALogP 3.21, HBA 7, HBD 5, PSA 154.38, QED 0.19
Compound (SMILES): O=c1ccc2ccccc2[nH]1
InChIKey: LISFMEBWQUVKPJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins to 72 hrs measured after 6 hrs by stopped flow CO2 hydration method
Measurement: Ki = 6230 nM (pChEMBL 5.210000038146973)
Descriptors: MW 145.16, ALogP 1.53, HBA 1, HBD 1, PSA 32.86, QED 0.6
Compound (SMILES): CSc1ccc2c(c1)c(CCN)c(C)n2Cc1ccccc1Cl
InChIKey: XNGZKLFCPYJUAT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 344.91, ALogP 4.87, HBA 3, HBD 1, PSA 30.95, QED 0.67
Compound (SMILES): CCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIKey: HWPOZMMTECRYLB-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 270.27, ALogP 0.54, HBA 6, HBD 0, PSA 96.34, QED 0.75
Compound (SMILES): N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1.O=S(=O)(O)CCO.O=S(=O)(O)CCO
InChIKey: YBVNFKZSMZGRAD-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 340.43, ALogP 2.88, HBA 4, HBD 4, PSA 118.2, QED 0.3
Compound (SMILES): COc1ccc2c(c1)c1c(C)c3cnccc3c(C)c1n2CCCN
InChIKey: FFGIBLYMAQEJFJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory concentration against cytochrome P450 2D6
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 333.44, ALogP 4.32, HBA 4, HBD 1, PSA 53.07, QED 0.61
Compound (SMILES): CCCCNc1c(CN)cnc2cc(Cl)ccc12
InChIKey: LKEMVVCLTDWQJE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 263.77, ALogP 3.56, HBA 3, HBD 2, PSA 50.94, QED 0.81
Compound (SMILES): O=C(O)c1nc(-c2ccc(Cl)cc2)nc(O)c1O
InChIKey: XNDKQQKHTBDWNQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 polymerase using PPT57 DNA/Cy5-labeled PPT24 as template/primer preincubated for 10 mins followed by dNTP addition measured after 5 mins by bromophenol blue staining based phosphor imaging analysis
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 266.64, ALogP 1.91, HBA 5, HBD 3, PSA 103.54, QED 0.77
Compound (SMILES): COc1cc2cc3c4cc(OC)c(OC)cc4cc[n+]3c(C)c2cc1OC.[Cl-]
InChIKey: PDYBUYVOPAJLKP-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 364.42, ALogP 4.07, HBA 4, HBD 0, PSA 41.02, QED 0.31
Compound (SMILES): CN(c1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1
InChIKey: SNRUTMWCDZHKKM-UHFFFAOYSA-N
Target: Mixed lineage kinase domain-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB16
Assay: Binding affinity to full length human MLKL pseudokinase domain by Kinomescan method
Measurement: Kd = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 573.56, ALogP 5.18, HBA 8, HBD 4, PSA 151.57, QED 0.23
Compound (SMILES): C[C@H]1COC2=C1C(=O)C(=O)c1c2ccc2c1CCCC2(C)C
InChIKey: GVKKJJOMQCNPGB-JTQLQIEISA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 296.37, ALogP 3.44, HBA 3, HBD 0, PSA 43.37, QED 0.69
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1
InChIKey: SPXFAUXQZWJGCJ-ROUUACIJSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of prolyl oligopeptidase (unknown origin)
Measurement: Ki = 0.023 nM (pChEMBL 10.640000343322754)
Descriptors: MW 339.44, ALogP 2.51, HBA 3, HBD 0, PSA 64.41, QED 0.83
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: FSQKKOOTNAMONP-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.83, ALogP 3.47, HBA 6, HBD 1, PSA 94.83, QED 0.62
Compound (SMILES): CCOC(=O)/C=C(/c1ccccc1)C(C)N(C)CC(=O)OCC
InChIKey: CBFVBEMCWJYACH-FOWTUZBSSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: H-bonding interaction between amino acid residue (Ser-133) of Sodium- and chloride-dependent GABA transporter 1TM3 and compound was determined
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 319.4, ALogP 2.52, HBA 5, HBD 0, PSA 55.84, QED 0.54
Compound (SMILES): Cc1coc2c1C(=O)C(=O)c1c-2ccc2c(C)cccc12
InChIKey: AIGAZQPHXLWMOJ-UHFFFAOYSA-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 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 276.29, ALogP 4.1, HBA 3, HBD 0, PSA 47.28, QED 0.58
Compound (SMILES): Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C
InChIKey: HYXITZLLTYIPOF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 294.35, ALogP 4.25, HBA 3, HBD 0, PSA 47.28, QED 0.68
Compound (SMILES): CCCCCCCCCCCCCCSCC(=O)O
InChIKey: IPBCWPPBAWQYOO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 288.5, ALogP 5.51, HBA 2, HBD 1, PSA 37.3, QED 0.4
Compound (SMILES): CN1C[C@H]2CC[C@@H]1[C@H](C(=O)N[C@H](Cc1ccc(F)cc1)C(=O)N1CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC1)C2
InChIKey: ARFBDECCXOFCBN-HOLBEBDISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition concentration (binding affinity) against dog melanocortin receptor 4 by displacement of [125I]NDP-alpha-MSH from the human receptors expressed in CHO cells
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 582.8, ALogP 4.69, HBA 4, HBD 2, PSA 81.75, QED 0.49
Compound (SMILES): CCn1c(-c2nonc2N)nc2cnccc21
InChIKey: UGHABJRZQKZAHP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human ROCK1 in Sf9 cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 230.23, ALogP 1.08, HBA 7, HBD 1, PSA 95.65, QED 0.71
Compound (SMILES): CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1
InChIKey: PIDSZXPFGCURGN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 251.71, ALogP 2.9, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): CCOC(=O)/C=C(\c1ccccc1)C(C)N(C)CC(=O)OCC
InChIKey: CBFVBEMCWJYACH-VBKFSLOCSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: H-bonding interaction between amino acid residue (Ser-133) of Sodium- and chloride-dependent GABA transporter 1TM3 and compound was determined
Measurement: IC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 319.4, ALogP 2.52, HBA 5, HBD 0, PSA 55.84, QED 0.54
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)Nc2nnc(C(F)(F)F)s2)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIKey: HQFNFOOGGLSBBT-AWNIVKPZSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of estrogen-related receptor alpha Gal4 activity
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 596.43, ALogP 6.73, HBA 7, HBD 1, PSA 97.13, QED 0.18