lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)C1CN(CCCP(=O)(O)O)CCN1
InChIKey: CUVGUPIVTLGRGI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 252.21, ALogP -1.09, HBA 4, HBD 4, PSA 110.1, QED 0.46
Compound (SMILES): NC(=O)c1cc(N2CC2)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: WOCXQMCIOTUMJV-UHFFFAOYSA-N
Target: Putative nitroreductase (SINGLE PROTEIN), Staphylococcus saprophyticus subsp. saprophyticus (strain ATCC 15305 / DSM20229 / NCIMB 8711 / NCTC 7292 / S-41)
UniProt: Q4A0P1
Assay: Binding affinity to Staphylococcus saprophyticus nitroreductase NtrB
Measurement: Ki = 5960 nM (pChEMBL 5.21999979019165)
Descriptors: MW 252.19, ALogP 0.42, HBA 6, HBD 1, PSA 132.38, QED 0.47
Compound (SMILES): COc1cc(NCc2cnc3nc(N)nc(N)c3c2C)cc(OC)c1OC
InChIKey: LRANACXXEDNIGR-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 370.41, ALogP 2.14, HBA 9, HBD 3, PSA 130.43, QED 0.6
Compound (SMILES): O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1
InChIKey: LPEPZBJOKDYZAD-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 281.23, ALogP 4.15, HBA 2, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
InChIKey: DCOPUUMXTXDBNB-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.15, ALogP 4.36, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): COc1cc(NCc2cnc3nc(N)nc(N)c3c2C)cc(OC)c1
InChIKey: HRSHKKZSYXXUHX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against Dihydrofolate reductase from rat liver
Measurement: IC50 = 42.5 nM (pChEMBL 7.369999885559082)
Descriptors: MW 340.39, ALogP 2.13, HBA 8, HBD 3, PSA 121.2, QED 0.65
Compound (SMILES): CCn1c(/C=C/C=C2\N(C)c3ccccc3C2(C)C)[n+](CC)c2nc3ccccc3nc21.[Cl-]
InChIKey: OEWOVUKXJDRRPE-UHFFFAOYSA-M
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Binding affinity of compound was evaluated towards tachykinin receptor 3 by using radioligand [1261]eledoisin in rat cortex
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 424.57, ALogP 5.24, HBA 4, HBD 0, PSA 37.83, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Nc2ccc(Cl)c(Cl)c2)cc1
InChIKey: LSESMKFQZCLEEO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.28, ALogP 3.01, HBA 3, HBD 3, PSA 101.29, QED 0.73
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(CC(=O)O)C(=O)CF
InChIKey: LYBWGROBJJXCJJ-VYIIXAMBSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Compound was evaluated for its inhibitory activity against the Calpain 1 enzyme
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.39, ALogP 1.44, HBA 5, HBD 3, PSA 121.8, QED 0.56
Compound (SMILES): CCOc1ccc(OCC)c(NCc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: KKMWDWUZXFYKLD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity against Mycobacterium avium complex dihydrofolate reductase (MAC DHFR)
Measurement: IC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 368.44, ALogP 2.91, HBA 8, HBD 3, PSA 121.2, QED 0.58
Compound (SMILES): CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc2c(-c3ccccc3)coc12
InChIKey: KAPDPGZDHUCILF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity for human PPAR alpha in SPA
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 495.04, ALogP 7.89, HBA 4, HBD 1, PSA 59.67, QED 0.17
Compound (SMILES): COc1ccc(NCc2cnc3nc(N)nc(N)c3c2C)cc1OC
InChIKey: XQDLUHGBAGRVFK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against Dihydrofolate reductase from rat liver
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 340.39, ALogP 2.13, HBA 8, HBD 3, PSA 121.2, QED 0.65
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)O)c1C
InChIKey: HYYBABOKPJLUIN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 241.29, ALogP 3.75, HBA 2, HBD 2, PSA 49.33, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccccc2)cc1
InChIKey: XCGMCYYUHKUQTO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 preincubated for 15 min by CO2 hydration assay
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 291.33, ALogP 1.98, HBA 3, HBD 3, PSA 101.29, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: VGYAUYNBRQPION-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of calf intestinal alkaline phosphatase using CDP-star chemiluminescent substrate assessed as change in luminescence by spectrophotometric method
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 276.32, ALogP 1.59, HBA 3, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): CCOc1ccc(OCC)c(N(C)Cc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: ZUXUBCJQFVWMFT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity against Mycobacterium avium complex dihydrofolate reductase (MAC DHFR)
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 382.47, ALogP 2.93, HBA 8, HBD 2, PSA 112.41, QED 0.64
Compound (SMILES): COc1cc(OC)cc(N(C)Cc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: RDQGYDXYMFVTRP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity against Mycobacterium avium complex dihydrofolate reductase (MAC DHFR)
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 354.41, ALogP 2.15, HBA 8, HBD 2, PSA 112.41, QED 0.72
Compound (SMILES): CN1CCC2=C(C1)C(c1ccccc1)c1ccccc12
InChIKey: ISFHAYSTHMVOJR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 261.37, ALogP 3.92, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): O=C(O)c1ccccc1Nc1ccccc1
InChIKey: ZWJINEZUASEZBH-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 213.24, ALogP 3.13, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc2c(C(F)(F)F)noc12
InChIKey: TZBRFAASYWFUGK-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H2]-F3-methyl AA (1) from liver X receptor-alpha in SPA assay
Measurement: IC50 = 35.4 nM (pChEMBL 7.449999809265137)
Descriptors: MW 487.93, ALogP 6.64, HBA 5, HBD 1, PSA 72.56, QED 0.26
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: KGBTVIQRHXYTRQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 256.33, ALogP 1.32, HBA 3, HBD 2, PSA 89.26, QED 0.84
Compound (SMILES): OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: FBPFZTCFMRRESA-KVTDHHQDSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 182.17, ALogP -3.59, HBA 6, HBD 6, PSA 121.38, QED 0.26
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1Cl
InChIKey: CRCNSYRHGVJFMT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant determined against catalytic domain of human cloned carbonic anhydrase IX
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 411.87, ALogP 0.6, HBA 8, HBD 3, PSA 161.21, QED 0.65
Compound (SMILES): CCCCCCCCCCCCOS(=O)(=O)[O-].[Na+]
InChIKey: DBMJMQXJHONAFJ-UHFFFAOYSA-M
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 288.38
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)O
InChIKey: WUILNKCFCLNXOK-CFBAGHHKSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 358.55, ALogP 6.9, HBA 2, HBD 1, PSA 37.3, QED 0.37
Compound (SMILES): COc1cc(NCc2cnc3nc(N)nc(N)c3c2)cc(OC)c1OC
InChIKey: NBXFVGDELMEKSA-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against Dihydrofolate reductase from Toxoplasma gondii (tg)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 356.39, ALogP 1.83, HBA 9, HBD 3, PSA 130.43, QED 0.61
Compound (SMILES): CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc2c(CC)noc12
InChIKey: LBEYMGDIPDOUKK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 447.98, ALogP 6.18, HBA 5, HBD 1, PSA 72.56, QED 0.28
Compound (SMILES): COc1ccccc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIKey: DTQNEFOKTXXQKV-HKUYNNGSSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity for the Tachykinin receptor 1 in human IM-9 cell using [125I]BH-SP of the compound.
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 296.41, ALogP 3.28, HBA 3, HBD 2, PSA 33.29, QED 0.89
Compound (SMILES): O=C(O)c1cc2ccccc2[nH]1
InChIKey: HCUARRIEZVDMPT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 161.16, ALogP 1.87, HBA 1, HBD 2, PSA 53.09, QED 0.67
Compound (SMILES): CC[C@@H]1Cc2cc(O)ccc2C2=C1c1ccc(O)cc1C[C@H]2CC
InChIKey: MASYAWHPJCQLSW-ZIAGYGMSSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 320.43, ALogP 5.17, HBA 2, HBD 2, PSA 40.46, QED 0.8
Compound (SMILES): C[N+](C)(C)CC#CCN1CCCC1=O.[I-]
InChIKey: VVLMSCJCXMBGDI-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to human cloned muscarinic M1 receptor expressed in CHO cells
Measurement: Ki = 20417.38 nM (pChEMBL 4.690000057220459)
Descriptors: MW 195.29, ALogP 0.32, HBA 1, HBD 0, PSA 20.31, QED 0.46
Compound (SMILES): C=CCN1CC[C@@H](N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)[C@@H](C)C1
InChIKey: DZIVFTSZIVQCKX-SQJMNOBHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Affinity of [H]DADLE to the delta opioid receptor from rat brain
Measurement: Ki = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 405.59, ALogP 5.2, HBA 3, HBD 0, PSA 26.79, QED 0.56
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21.[Na+]
InChIKey: VWBQYTRBTXKKOG-IYNICTALSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit microsomal preparation of HMG-CoA reductase in rat liver.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 424.53, ALogP 2.44, HBA 6, HBD 4, PSA 124.29, QED 0.4
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C([N+](=O)[O-])[C@H]1c1ccccc1C(F)(F)F
InChIKey: YTMCTWONBYRCCU-UESPBHMZSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 356.3, ALogP 4.19, HBA 5, HBD 1, PSA 84.96, QED 0.5
Compound (SMILES): NCCCNCCCCNCCCN
InChIKey: PFNFFQXMRSDOHW-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human carbonic anhydrase 5B by stopped flow CO2 hydration method
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 202.35, ALogP -0.36, HBA 4, HBD 4, PSA 76.1, QED 0.35
Compound (SMILES): CCCCCN(CCCCC)C(=O)C(CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1
InChIKey: IEKOTSCYBBDIJC-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]CCK-OP radioligand from Cholecystokinin type A receptor in rat pancreatic acinar membrane binding assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 459.41, ALogP 5.17, HBA 3, HBD 2, PSA 86.71, QED 0.38
Compound (SMILES): CCCCC/N=c1\ccn(Cc2ccccc2)c2ccccc12
InChIKey: MMGAVKCAGQCFHS-LSDHQDQOSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 304.44, ALogP 4.78, HBA 2, HBD 0, PSA 17.29, QED 0.58
Compound (SMILES): C#CCN(C)Cc1ccccc1
InChIKey: DPWPWRLQFGFJFI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A assessed as reduction in H2O2 production using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex red reagent based fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 159.23, ALogP 1.75, HBA 1, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): CCCN(CCC)[C@H]1CCc2c(F)ccc(O)c2C1
InChIKey: FNKBVTBXFLSTPB-LBPRGKRZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity was measured on cloned Human 5-hydroxytryptamine 1A receptor which is labeled by [3H]8-OH-DPAT
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 265.37, ALogP 3.51, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: NENPYTRHICXVCS-YNEHKIRRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus chicken/china/1220/2012(H5N1) neuraminidase using 4-MU-NANA as substrate pre-incubated for 10 mins followed by substrate addition measured after 40 mins by fluorescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 284.36, ALogP 0.81, HBA 4, HBD 3, PSA 101.65, QED 0.67
Compound (SMILES): NCCCC(O)(P(=O)([O-])O)P(=O)(O)O.[Na+]
InChIKey: CAKRAHQRJGUPIG-UHFFFAOYSA-M
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human recombinant MMP-3
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 249.1, ALogP -1.27, HBA 4, HBD 6, PSA 161.31, QED 0.33
Compound (SMILES): COc1ccc(C(=O)/C(Cc2cc(OC)c(OC)c(OC)c2)=C(\C(=O)[O-])c2ccc3c(c2)OCO3)cc1.[Na+]
InChIKey: ZLHQEGFYBMZQGM-RKVLWQGQSA-M
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: In vitro ability to inhibit specific [125I]ET1 binding to porcine kidney (inner medulla) membranes Endothelin B receptor
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 506.51, ALogP 4.41, HBA 8, HBD 1, PSA 109.75, QED 0.32
Compound (SMILES): NCCCNCCCCNCCCNC(=O)Cc1cccc2ccccc12
InChIKey: ZUINPPQIQARTKX-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 by stopped flow CO2 hydration method
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 370.54, ALogP 2.2, HBA 4, HBD 4, PSA 79.18, QED 0.38
Compound (SMILES): CN1CCC(O)(c2nc(-c3ccc(F)cc3)c(-c3ccncc3)o2)CC1
InChIKey: OLWWIAFRNOFHTL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63085
Assay: Inhibition of ERK2 kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.4, ALogP 3.46, HBA 5, HBD 1, PSA 62.39, QED 0.78
Compound (SMILES): FC(F)(F)c1cc(COCC2(c3ccccc3)CCNCC2)cc(C(F)(F)F)c1
InChIKey: GZAMCYJCPQMIHJ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 417.39, ALogP 5.56, HBA 2, HBD 1, PSA 21.26, QED 0.64
Compound (SMILES): C[C@H](N)[C@H](O)c1ccc(O)c(O)c1
InChIKey: GEFQWZLICWMTKF-CDUCUWFYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 183.21, ALogP 0.48, HBA 4, HBD 4, PSA 86.71, QED 0.5
Compound (SMILES): CNC[C@H](O)c1ccc(O)c(O)c1
InChIKey: UCTWMZQNUQWSLP-VIFPVBQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ESR1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 183.21, ALogP 0.35, HBA 4, HBD 4, PSA 72.72, QED 0.51
Compound (SMILES): N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1
InChIKey: QYIYFLOTGYLRGG-GPCCPHFNSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 367.81, ALogP 0.62, HBA 5, HBD 3, PSA 112.73, QED 0.67
Compound (SMILES): CCOC(=O)c1cncn1[C@@H](C)c1ccccc1
InChIKey: NPUKDXXFDDZOKR-NSHDSACASA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 244.29, ALogP 2.67, HBA 4, HBD 0, PSA 44.12, QED 0.78
Compound (SMILES): CCOC(=O)c1cncn1C(C)c1ccccc1
InChIKey: NPUKDXXFDDZOKR-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Cellular Inhibition Assay: V79MZ cells expressing human CYP11B1 and human CYP11B2 genes, respectively, were grown on 24-well cell culture plates (8×10^5 cells per well) with 1.9 cm^2 culture area per well in 1 ml DMEM culture medium until confluence. Before testing, the DMEM culture medium was removed and 450 μl of fresh DMEM, containing the inhibitor in at least three different concentrations for determining the IC50 value, was added to each well. Every value was determined at least three times. After a pre-incubation step of 60 min at 37° C., the reaction was started by the addition of 50 μl of DMEM containing the substrate 11-deoxycorticosterone (containing 0.15 μCi of [1,2-3H] 11-deoxycorticosterone, dissolved in ethanol, final concentration 100 nM). The V79MZh11B1 cells were incubated for 25 min, the V79MZh11B2 cells were incubated for 50 min. Controls were treated in the same way without inhibitors. The maximum DMSO concentration in each well was 1%. Enzyme reactions were stopped by extracting the supernatant with 500 μl ethyl acetate. Samples were centrifuged (10000×g, 2 min), and the solvent was pipetted into fresh cups. The solvent was evaporated and the steroids were redissolved in 40 μl of methanol and analyzed by HPLC using radioflow detection (Ehmer et al. J. Steroid Biochem. Mol. Biol. 2002, 81, 173-179 and Denner et al. Endocr. Res. 1995, 21, 443-448).
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 244.29, ALogP 2.67, HBA 4, HBD 0, PSA 44.12, QED 0.78
Compound (SMILES): CCC(=O)C1C(c2ccc(C)cc2)CC2CCC1N2C
InChIKey: PZEAJTAVRYLBTK-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Affinity for the displacement of [3H]paroxetine binding to norepinephrine transporter (NET) in rat frontal cortex membranes
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 271.4, ALogP 3.54, HBA 2, HBD 0, PSA 20.31, QED 0.84
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)ccc3C)c2)c1
InChIKey: FIAFUQMPZJWCLV-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 1297.3
Compound (SMILES): CCOC(=O)c1cncn1[C@H](C)c1ccccc1
InChIKey: NPUKDXXFDDZOKR-LLVKDONJSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 244.29, ALogP 2.67, HBA 4, HBD 0, PSA 44.12, QED 0.78
Compound (SMILES): CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
InChIKey: OVCDSSHSILBFBN-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Modulation of human wild-type APP695 expressed in SH-SY5Y cells assessed as inhibition of amyloid beta (1 to 40 residues) production measured after 24 hrs
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 355.87, ALogP 5.18, HBA 4, HBD 2, PSA 48.39, QED 0.6
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(N)cc1)=NNC(=O)C2
InChIKey: MJKADKZSYQWGLL-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 311.34, ALogP 1.71, HBA 5, HBD 2, PSA 85.94, QED 0.85
Compound (SMILES): Nc1nc(O)c2cc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: UQFCLENKCDVITL-UHFFFAOYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q64737
Assay: Inhibition of GAR transformylase isolated from murine lymphoma cell line L5178Y
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 439.43, ALogP 1.58, HBA 8, HBD 6, PSA 187.76, QED 0.29
Compound (SMILES): C#CCN(Cc1ccc2[nH]c(N)nc(=O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: LTKHPMDRMUCUEB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Inhibitory activity against dihydrofolate reductase
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 477.48, ALogP 1.19, HBA 7, HBD 5, PSA 178.71, QED 0.27
Compound (SMILES): CCCCCCCCCCC(C)(C)C(=O)Nc1c(OC)cc(OC)cc1OC
InChIKey: WAFNZAURAWBNDZ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Compound was tested for inhibitory activity against ACAT from HepG2 microsome in human
Measurement: IC50 = 926 nM (pChEMBL 6.03000020980835)
Descriptors: MW 393.57, ALogP 6.21, HBA 4, HBD 1, PSA 56.79, QED 0.38
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)O
InChIKey: TXCGAZHTZHNUAI-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 214.65, ALogP 2.58, HBA 2, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): N[C@H](C(=O)N1CCCC1)C1CCCCC1
InChIKey: RWNSISJNBAQNTF-NSHDSACASA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against dipeptidylpeptidase 2 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 210.32, ALogP 1.52, HBA 2, HBD 1, PSA 46.33, QED 0.75
Compound (SMILES): COc1ccc(OC)c(NCc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: OOAXIFSPTMWLFE-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 340.39, ALogP 2.13, HBA 8, HBD 3, PSA 121.2, QED 0.65
Compound (SMILES): Cc1c(CNc2cccc3ccccc23)cnc2nc(N)nc(N)c12
InChIKey: NKRNRLZUZGBLHL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antimycobacterial activity against human dihydrofolate reductase (hDHFR)
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 330.39, ALogP 3.26, HBA 6, HBD 3, PSA 102.74, QED 0.53
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H](CN2CCCC2)C1
InChIKey: HJUAKZYKCANOOZ-OAHLLOKOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 414.33, ALogP 2.91, HBA 4, HBD 0, PSA 53.09, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2cc3ccccc3oc2=O)cc1
InChIKey: KBDJGOANWVXJGW-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant CA7 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 46.9 nM (pChEMBL 7.329999923706055)
Descriptors: MW 344.35, ALogP 1.69, HBA 5, HBD 2, PSA 119.47, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2cc3ccccc3oc2=O)cc1
InChIKey: HQMMKFBZUNKWAS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cloned human cytosolic isozyme Carbonic anhydrase I
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 372.4, ALogP 1.41, HBA 5, HBD 2, PSA 119.47, QED 0.66
Compound (SMILES): CCN(CC)C(=O)N1CCN(C)CC1
InChIKey: RCKMWOKWVGPNJF-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 199.3, ALogP 0.7, HBA 2, HBD 0, PSA 26.79, QED 0.65
Compound (SMILES): CCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1-n1cccc1
InChIKey: NMARPFMJVCXSAV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase (in 90 uM dihydrofolic acid)
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 353.43, ALogP 2.82, HBA 7, HBD 2, PSA 101.21, QED 0.68
Compound (SMILES): CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WUUGFSXJNOTRMR-IOSLPCCCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 297.34, ALogP -0.61, HBA 9, HBD 3, PSA 119.31, QED 0.69
Compound (SMILES): Cc1c(CNc2ccc(Cl)cc2)cnc2nc(N)nc(N)c12
InChIKey: SOEDHSVWTZWFIM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antimycobacterial activity against human dihydrofolate reductase (hDHFR)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 314.78, ALogP 2.76, HBA 6, HBD 3, PSA 102.74, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)c2cc3ccccc3oc2=O)cc1
InChIKey: XFYVUTWRZYOMNA-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant CA7 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 358.38, ALogP 1.37, HBA 5, HBD 2, PSA 119.47, QED 0.68
Compound (SMILES): CCC(=O)C1C(c2ccc3ccccc3c2)CC2CCC1N2C
InChIKey: WJVLEIDMFWNIAA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to serotonin transport sites in rat frontal cortex membranes.
Measurement: Ki = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 307.44, ALogP 4.39, HBA 2, HBD 0, PSA 20.31, QED 0.84
Compound (SMILES): COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1
InChIKey: OPXLLQIJSORQAM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 295.3, ALogP 2.97, HBA 4, HBD 2, PSA 84.08, QED 0.73
Compound (SMILES): NC(=O)c1cc(N2CC2)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: WOCXQMCIOTUMJV-UHFFFAOYSA-N
Target: Modulator of drug activity A (SINGLE PROTEIN), Escherichia coli O157:H7
UniProt: Q8X6S1
Assay: Cytotoxicity in T79-A3 (NR-positive) cell lines
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 252.19, ALogP 0.42, HBA 6, HBD 1, PSA 132.38, QED 0.47
Compound (SMILES): COc1cc(NCc2cnc3nc(N)nc(N)c3c2C)cc(OC)c1OC
InChIKey: LRANACXXEDNIGR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory concentration against Lactobacillus casei dihydrofolate reductase
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 370.41, ALogP 2.14, HBA 9, HBD 3, PSA 130.43, QED 0.6
Compound (SMILES): O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1
InChIKey: LPEPZBJOKDYZAD-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 281.23, ALogP 4.15, HBA 2, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
InChIKey: DCOPUUMXTXDBNB-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.15, ALogP 4.36, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): COc1cc(NCc2cnc3nc(N)nc(N)c3c2C)cc(OC)c1
InChIKey: HRSHKKZSYXXUHX-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 340.39, ALogP 2.13, HBA 8, HBD 3, PSA 121.2, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Nc2ccc(Cl)c(Cl)c2)cc1
InChIKey: LSESMKFQZCLEEO-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 388.28, ALogP 3.01, HBA 3, HBD 3, PSA 101.29, QED 0.73
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(CC(=O)O)C(=O)CF
InChIKey: LYBWGROBJJXCJJ-VYIIXAMBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for its inhibitory activity against the Thrombin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.39, ALogP 1.44, HBA 5, HBD 3, PSA 121.8, QED 0.56
Compound (SMILES): CCOc1ccc(OCC)c(NCc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: KKMWDWUZXFYKLD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antimycobacterial activity against human dihydrofolate reductase (hDHFR)
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 368.44, ALogP 2.91, HBA 8, HBD 3, PSA 121.2, QED 0.58
Compound (SMILES): CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc2c(-c3ccccc3)coc12
InChIKey: KAPDPGZDHUCILF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity for human PPAR delta in SPA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 495.04, ALogP 7.89, HBA 4, HBD 1, PSA 59.67, QED 0.17
Compound (SMILES): COc1ccc(NCc2cnc3nc(N)nc(N)c3c2C)cc1OC
InChIKey: XQDLUHGBAGRVFK-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 340.39, ALogP 2.13, HBA 8, HBD 3, PSA 121.2, QED 0.65
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)O)c1C
InChIKey: HYYBABOKPJLUIN-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 241.29, ALogP 3.75, HBA 2, HBD 2, PSA 49.33, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccccc2)cc1
InChIKey: XCGMCYYUHKUQTO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of tumor-associated human carbonic anhydrase 9 preincubated for 15 min by CO2 hydration assay
Measurement: Ki = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 291.33, ALogP 1.98, HBA 3, HBD 3, PSA 101.29, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: VGYAUYNBRQPION-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine kidney non-specific alkaline phosphatase using CDP-star chemiluminescent substrate assessed as change in luminescence by spectrophotometric method
Measurement: Ki = 16610 nM (pChEMBL 4.78000020980835)
Descriptors: MW 276.32, ALogP 1.59, HBA 3, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): CCOc1ccc(OCC)c(N(C)Cc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: ZUXUBCJQFVWMFT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antimycobacterial activity against human dihydrofolate reductase (hDHFR)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 382.47, ALogP 2.93, HBA 8, HBD 2, PSA 112.41, QED 0.64
Compound (SMILES): COc1cc(OC)cc(N(C)Cc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: RDQGYDXYMFVTRP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antimycobacterial activity against human dihydrofolate reductase (hDHFR)
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 354.41, ALogP 2.15, HBA 8, HBD 2, PSA 112.41, QED 0.72
Compound (SMILES): CN1CCC2=C(C1)C(c1ccccc1)c1ccccc12
InChIKey: ISFHAYSTHMVOJR-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 261.37, ALogP 3.92, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): O=C(O)c1ccccc1Nc1ccccc1
InChIKey: ZWJINEZUASEZBH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 213.24, ALogP 3.13, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: KGBTVIQRHXYTRQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 256.33, ALogP 1.32, HBA 3, HBD 2, PSA 89.26, QED 0.84
Compound (SMILES): OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: FBPFZTCFMRRESA-KVTDHHQDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 182.17, ALogP -3.59, HBA 6, HBD 6, PSA 121.38, QED 0.26
Compound (SMILES): CCCCCCCCCCCCOS(=O)(=O)[O-].[Na+]
InChIKey: DBMJMQXJHONAFJ-UHFFFAOYSA-M
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 288.38
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)O
InChIKey: WUILNKCFCLNXOK-CFBAGHHKSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 358.55, ALogP 6.9, HBA 2, HBD 1, PSA 37.3, QED 0.37
Compound (SMILES): COc1cc(NCc2cnc3nc(N)nc(N)c3c2)cc(OC)c1OC
InChIKey: NBXFVGDELMEKSA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration against Dihydrofolate reductase from Rat liver (rl)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 356.39, ALogP 1.83, HBA 9, HBD 3, PSA 130.43, QED 0.61
Compound (SMILES): CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc2c(CC)noc12
InChIKey: LBEYMGDIPDOUKK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 447.98, ALogP 6.18, HBA 5, HBD 1, PSA 72.56, QED 0.28
Compound (SMILES): COc1ccccc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIKey: DTQNEFOKTXXQKV-HKUYNNGSSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity for the Tachykinin receptor 1 in human IM-9 cell using [125I]BH-SP of the compound.
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 296.41, ALogP 3.28, HBA 3, HBD 2, PSA 33.29, QED 0.89
Compound (SMILES): O=C(O)c1cc2ccccc2[nH]1
InChIKey: HCUARRIEZVDMPT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 161.16, ALogP 1.87, HBA 1, HBD 2, PSA 53.09, QED 0.67
Compound (SMILES): CC[C@@H]1Cc2cc(O)ccc2C2=C1c1ccc(O)cc1C[C@H]2CC
InChIKey: MASYAWHPJCQLSW-ZIAGYGMSSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.43, ALogP 5.17, HBA 2, HBD 2, PSA 40.46, QED 0.8
Compound (SMILES): C[N+](C)(C)CC#CCN1CCCC1=O.[I-]
InChIKey: VVLMSCJCXMBGDI-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to human cloned muscarinic M2 receptor expressed in CHO cells
Measurement: Ki = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 195.29, ALogP 0.32, HBA 1, HBD 0, PSA 20.31, QED 0.46
Compound (SMILES): C=CCN1CC[C@@H](N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)[C@@H](C)C1
InChIKey: DZIVFTSZIVQCKX-SQJMNOBHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Affinity of [3H]U-69593 to opioid receptor kappa 1 from rat brain
Measurement: Ki = 3284 nM (pChEMBL 5.480000019073486)
Descriptors: MW 405.59, ALogP 5.2, HBA 3, HBD 0, PSA 26.79, QED 0.56
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21.[Na+]
InChIKey: VWBQYTRBTXKKOG-IYNICTALSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Tested in vitro for the inhibition of HMG-CoA reductase from partially purified microsomal preparations.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 424.53, ALogP 2.44, HBA 6, HBD 4, PSA 124.29, QED 0.4
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C([N+](=O)[O-])[C@H]1c1ccccc1C(F)(F)F
InChIKey: YTMCTWONBYRCCU-UESPBHMZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 356.3, ALogP 4.19, HBA 5, HBD 1, PSA 84.96, QED 0.5
Compound (SMILES): NCCCNCCCCNCCCN
InChIKey: PFNFFQXMRSDOHW-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human carbonic anhydrase 6 by stopped flow CO2 hydration method
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 202.35, ALogP -0.36, HBA 4, HBD 4, PSA 76.1, QED 0.35
Compound (SMILES): CCCCCN(CCCCC)C(=O)C(CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1
InChIKey: IEKOTSCYBBDIJC-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-OP radioligand from Cholecystokinin type B receptor of guinea pig cortical membranes
Measurement: IC50 >> 1000 nM (pChEMBL 6)
Descriptors: MW 459.41, ALogP 5.17, HBA 3, HBD 2, PSA 86.71, QED 0.38
Compound (SMILES): CCCCC/N=c1\ccn(Cc2ccccc2)c2ccccc12
InChIKey: MMGAVKCAGQCFHS-LSDHQDQOSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 304.44, ALogP 4.78, HBA 2, HBD 0, PSA 17.29, QED 0.58
Compound (SMILES): C#CCN(C)Cc1ccccc1
InChIKey: DPWPWRLQFGFJFI-UHFFFAOYSA-N
Target: Pyrroline-5-carboxylate reductase 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P32322
Assay: Inhibition of 6x-His-tagged and SUMO tagged human PYCR1 expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in NADH oxidation incubated for 1 hr
Measurement: IC50 = 198000 nM (pChEMBL 3.700000047683716)
Descriptors: MW 159.23, ALogP 1.75, HBA 1, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): CCCN(CCC)[C@H]1CCc2c(F)ccc(O)c2C1
InChIKey: FNKBVTBXFLSTPB-LBPRGKRZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity was measured on cloned Human D2A Receptor which is labeled by [3H]raclopride
Measurement: Ki = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 265.37, ALogP 3.51, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: NENPYTRHICXVCS-YNEHKIRRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus chicken/china/1220/2012(H5N1) neuraminidase H274Y mutant using 4-MU-NANA as substrate pre-incubated for 10 mins followed by substrate addition measured after 40 mins by fluorescence assay
Measurement: IC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 284.36, ALogP 0.81, HBA 4, HBD 3, PSA 101.65, QED 0.67
Compound (SMILES): NCCCNCCCCNCCCNC(=O)Cc1cccc2ccccc12
InChIKey: ZUINPPQIQARTKX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydration method
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 370.54, ALogP 2.2, HBA 4, HBD 4, PSA 79.18, QED 0.38