lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNCC1CC2c3ccccc3Cc3ccccc3N2O1
InChIKey: LCKBEOTXTNWYRG-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity for human cloned Alpha-1A adrenergic receptor
Measurement: IC50 = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 280.37, ALogP 3.06, HBA 3, HBD 1, PSA 24.5, QED 0.91
Compound (SMILES): N#CS
InChIKey: ZMZDMBWJUHKJPS-UHFFFAOYSA-N
Target: Sodium/iodide cotransporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63008
Assay: Inhibition of sodium iodide symporter in rat FRTL5 cells assessed as decrease in sodium iodide uptake after 60 mins by scintillation counting method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 59.09, ALogP 0.4, HBA 2, HBD 1, PSA 23.79, QED 0.32
Compound (SMILES): O=C(NCc1ccc(O)cc1O)c1ccc2ccc(C(=O)O)c(O)c2n1
InChIKey: XCUIQBHAIMNBMZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of DYRK2
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 354.32, ALogP 1.98, HBA 6, HBD 5, PSA 139.98, QED 0.48
Compound (SMILES): O=C1C(O)=C(C(CCc2ccccc2)C2=C(O)C(=O)c3ccccc3C2=O)C(=O)c2ccccc21
InChIKey: HBNRXXODWCRBLL-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 464.47, ALogP 5.02, HBA 6, HBD 2, PSA 108.74, QED 0.55
Compound (SMILES): O=c1oc(Nc2cccc(F)c2)nc2ccccc12
InChIKey: OECKGJSCWWREFA-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 256.24, ALogP 3.07, HBA 4, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CC=C(c2c[nH]c3c(F)c(F)ccc23)CC1
InChIKey: JBFPRZFBWYBGPQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity determined against dopamine receptor D2 in rat caudate membranes using [3H]- raclopride as radioligand
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 437.49, ALogP 4.34, HBA 3, HBD 2, PSA 71.35, QED 0.62
Compound (SMILES): COc1ccc(Br)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C
InChIKey: VGTVMULINBNZTO-CPJSRVTESA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory activity against recombinant human Caspase-7
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 579.51, ALogP 3.6, HBA 6, HBD 3, PSA 121.8, QED 0.31
Compound (SMILES): CN(C)CCC1CC2c3ccccc3Cc3ccccc3N2O1
InChIKey: SWGWJQBPCJEQJC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity for human cloned Alpha-1A adrenergic receptor
Measurement: IC50 = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 308.43, ALogP 3.79, HBA 3, HBD 0, PSA 15.71, QED 0.86
Compound (SMILES): Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(OCCC(=O)O)ccc43)cnc2n1
InChIKey: UYSWAPIEBMHQDF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Concentration required to inhibit the rat liver Dihydrofolate reductase by 50% was determined; Range: 1100-1200
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 455.48, ALogP 3.26, HBA 9, HBD 3, PSA 153.37, QED 0.39
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O
InChIKey: HNPFPERDNWXAGS-NFVOFSAMSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Mus musculus
UniProt: P43117
Assay: Agonist activity at FP receptor in mouse 3T3 fibroblast cells assessed as intracellular calcium mobilization by FLIPR
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 390.52, ALogP 3.32, HBA 4, HBD 4, PSA 97.99, QED 0.32
Compound (SMILES): Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(O)ccc43)cnc2n1
InChIKey: XMDYYIQNDSEQJW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Concentration required to inhibit the rat liver Dihydrofolate reductase by 50% was determined; Range: 370-440
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 383.42, ALogP 3.11, HBA 8, HBD 3, PSA 127.07, QED 0.48
Compound (SMILES): CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O
InChIKey: GGXICVAJURFBLW-CEYXHVGTSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 432.6, ALogP 4.19, HBA 5, HBD 3, PSA 86.99, QED 0.25
Compound (SMILES): O=c1c(C(c2ccccn2)c2c(O)oc3cc(O)ccc3c2=O)c(O)oc2cc(O)ccc12
InChIKey: GTEGCGXJONRRST-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Integration of DNA by HIV -1 integrase
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 445.38, ALogP 3.3, HBA 9, HBD 4, PSA 154.23, QED 0.33
Compound (SMILES): Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(OCCCC(=O)O)ccc43)cnc2n1
InChIKey: ORMJWSHZQMNLEH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Concentration required to inhibit the rat liver Dihydrofolate reductase by 50% was determined; Range: 1100-1800
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 469.51, ALogP 3.65, HBA 9, HBD 3, PSA 153.37, QED 0.34
Compound (SMILES): O=c1c(C(c2cccnc2)c2c(O)oc3cc(O)ccc3c2=O)c(O)oc2cc(O)ccc12
InChIKey: VPZSZSLEYIXZRA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3'-processing of DNA by HIV-1 integrase
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 445.38, ALogP 3.3, HBA 9, HBD 4, PSA 154.23, QED 0.33
Compound (SMILES): CCCCN1CCC(CCC(=O)c2cc(Cl)c(N)cc2OC)CC1
InChIKey: JBHLYIVFFLNISJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Agonist activity at 5-HT4 receptor in Sprague-Dawley rat oesophagus assessed as relaxation of carbachol precontracted oesophagus
Measurement: EC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 352.91, ALogP 4.41, HBA 4, HBD 1, PSA 55.56, QED 0.56
Compound (SMILES): Oc1ccc(Br)cc1/C=N/Nc1ccccn1
InChIKey: VQQMWAPCKOMOKF-OVCLIPMQSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 5940 nM (pChEMBL 5.230000019073486)
Descriptors: MW 292.14, ALogP 3, HBA 4, HBD 2, PSA 57.51, QED 0.68
Compound (SMILES): Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(OCC(=O)O)ccc43)cnc2n1
InChIKey: GGUGVSSBODWDCP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Concentration required to inhibit the rat liver Dihydrofolate reductase by 50% was determined; Range: 250-300
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 441.45, ALogP 2.87, HBA 9, HBD 3, PSA 153.37, QED 0.42
Compound (SMILES): COc1cc2nccc(Nc3cc(OC)c(OC)c(OC)c3)c2cc1OC
InChIKey: VYPGLYMWNDRFGZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to human wild type partial length phosphorylated ABL1 (S229 to K512 residues) expressed in mammalian expression system by Kinomescan method
Measurement: Kd = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 370.41, ALogP 4.02, HBA 7, HBD 1, PSA 71.07, QED 0.67
Compound (SMILES): COc1cc2ncnc(Nc3cc(OC)c(OC)c(OC)c3)c2cc1OC
InChIKey: RNCVPFCGSMNPPO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells assessed as reduction in EGF-stimulated EGFR autophosphorylation preincuabted for 90 mins followed by EGF-stimulation by sandwich-ELISA
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 371.39, ALogP 3.42, HBA 8, HBD 1, PSA 83.96, QED 0.68
Compound (SMILES): Oc1noc2c1CCNC2
InChIKey: ZXRVKCBLGJOCEE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Agonist activity at human GABAA alpha1beta2gamma2S receptor expressed in TSA201 cells after 1 min by FLIPR assay
Measurement: EC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 140.14, ALogP 0.03, HBA 4, HBD 2, PSA 58.29, QED 0.53
Compound (SMILES): Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(OCc5ccc(C(=O)O)cc5)ccc43)cnc2n1
InChIKey: GMQTWPBHDPZEKG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Concentration required to inhibit the rat liver Dihydrofolate reductase by 50% was determined; Range: 500-680
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 517.55, ALogP 4.68, HBA 9, HBD 3, PSA 153.37, QED 0.29
Compound (SMILES): NC1=NC(CC(=O)O)CS1
InChIKey: ANCWBXJZUCHVHL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Agonist activity at recombinant human GABA-A alpha1beta2gamma2S receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 160.2, ALogP -0.11, HBA 4, HBD 2, PSA 75.68, QED 0.59
Compound (SMILES): CN(C)C(=O)c1cccc(Oc2cc(C(=O)O)cc(Oc3cc(C(=N)N)ccc3O)n2)c1
InChIKey: RPCHETUIUZUTRF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human coagulation factor Xa (fXa)
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 436.42, ALogP 3.06, HBA 7, HBD 4, PSA 159.06, QED 0.32
Compound (SMILES): O=c1c(C(c2ccccc2)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12
InChIKey: NKESJWREPJJVKK-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 412.4, ALogP 4.49, HBA 6, HBD 2, PSA 100.88, QED 0.45
Compound (SMILES): O=c1c(C(c2cnc3ccccc3c2)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12
InChIKey: QKKOBIVTYGMKGS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Integration of DNA by HIV -1 integrase
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 463.45, ALogP 5.04, HBA 7, HBD 2, PSA 113.77, QED 0.38
Compound (SMILES): O=c1c(C(c2ccco2)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12
InChIKey: ZCWKVFZBZDIUDD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3'-processing of DNA by HIV-1 integrase
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 402.36, ALogP 4.08, HBA 7, HBD 2, PSA 114.02, QED 0.47
Compound (SMILES): Oc1ccc(C#CCN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: YZFVGINTZAFMNW-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Concentration required for 50% Inhibition of responses at cloned NR1A/2AB N-methyl-D-aspartate (NMDA) expressed in Xenopus oocytes
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 305.42, ALogP 3.7, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NCCN1CCCCC1
InChIKey: PSEIPXZUDCSBHO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: 5-hydroxytryptamine 4 receptor antagonist activity, concentration which gave 50% reduction of the 5-HT-induced contractions in the guinea pig ileum
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 311.81, ALogP 2.15, HBA 4, HBD 2, PSA 67.59, QED 0.82
Compound (SMILES): NC(=O)[C@@H]1C[C@]2(NC(=O)NC2=O)c2cc(F)ccc2O1
InChIKey: WAAPEIZFCHNLKK-UFBFGSQYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of N-terminal 6his-tagged wild type human recombinant AKR1B1 extracted from Escherichia coli BL21 (DE3) by fluorescence based analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 279.23, ALogP -0.5, HBA 4, HBD 3, PSA 110.52, QED 0.6
Compound (SMILES): Nc1ncnc2c1ncn2C=C=CCO
InChIKey: TYQIYCWCVLIXPH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 203.21, ALogP 0.03, HBA 6, HBD 2, PSA 89.85, QED 0.67
Compound (SMILES): O=C(O)c1ccc(C(c2c(O)oc3ccccc3c2=O)c2c(O)oc3ccccc3c2=O)cc1
InChIKey: QBFFFVNAKILYRI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Integration of DNA by HIV -1 integrase
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 456.41, ALogP 4.19, HBA 7, HBD 3, PSA 138.18, QED 0.37
Compound (SMILES): O=c1c(C(c2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12
InChIKey: UBUDOCGOSSGTEJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Integration of DNA by HIV -1 integrase
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 624.65, ALogP 7.65, HBA 8, HBD 2, PSA 119.34, QED 0.17
Compound (SMILES): O=c1c(Cc2cccc(Cc3c(O)oc4ccccc4c3=O)c2)c(O)oc2ccccc12
InChIKey: VQPZELLOLFSBTE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Integration of DNA by HIV -1 integrase
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 426.42, ALogP 4.49, HBA 6, HBD 2, PSA 100.88, QED 0.44
Compound (SMILES): O=c1c(C(c2ccc([N+](=O)[O-])cc2)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12
InChIKey: XBKXBRCTEOYKDB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Integration of DNA by HIV -1 integrase
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 457.39, ALogP 4.4, HBA 8, HBD 2, PSA 144.02, QED 0.3
Compound (SMILES): C[C@H](c1ccccc1)n1c2ccccc2c2c(N)nc(-c3ccccc3)nc21
InChIKey: VBCKEAQWAHLODG-MRXNPFEDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against human adenosine A3 receptor using [3H]-NECA at 30 uM
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 364.45, ALogP 5.44, HBA 4, HBD 1, PSA 56.73, QED 0.46
Compound (SMILES): OC(O)CC1NCC(O)C1O
InChIKey: QRXYEWPGDSAILC-UHFFFAOYSA-N
Target: Beta-glucosidase A (SINGLE PROTEIN), Caldicellulosiruptor saccharolyticus
UniProt: P10482
Assay: Inhibitory activity towards Beta-Glucosidase from Caldocellum saccharol.
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 163.17, ALogP -2.62, HBA 5, HBD 5, PSA 92.95, QED 0.29
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=O)N(C)C)c2)nc(Oc2cc(C(=N)N)ccc2O)c1F
InChIKey: PLQZURZWZWZNAM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human coagulation factor Xa (fXa)
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 442.42, ALogP 3.94, HBA 6, HBD 3, PSA 121.76, QED 0.39
Compound (SMILES): O=c1c(Cc2ccccc2Cc2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12
InChIKey: WFXYWCUBQCXIPV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Integration of DNA by HIV -1 integrase
Measurement: IC50 = 33200 nM (pChEMBL 4.480000019073486)
Descriptors: MW 426.42, ALogP 4.49, HBA 6, HBD 2, PSA 100.88, QED 0.44
Compound (SMILES): N=C(N)N1CCCC(C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccccc3)C(=O)[C@@H]2Cc2ccc3ccccc3c2)C(=O)c2nccs2)C1
InChIKey: RDLVGARUIUOEQM-JQIIOYNJSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Compound was tested for the binding affinity against trypsin
Measurement: Ki = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 693.87, ALogP 3.87, HBA 7, HBD 3, PSA 152.79, QED 0.11
Compound (SMILES): O=c1c(C(c2ccc(OCc3ccccc3)cc2)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12
InChIKey: YNYINRRBDWLGDC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Integration of DNA by HIV -1 integrase
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 518.52, ALogP 6.07, HBA 7, HBD 2, PSA 110.11, QED 0.28
Compound (SMILES): O=c1c(C(c2ccc3ccccc3c2)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12
InChIKey: OEAPSBDDSHWTGR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Integration of DNA by HIV -1 integrase
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 462.46, ALogP 5.64, HBA 6, HBD 2, PSA 100.88, QED 0.35
Compound (SMILES): CCCCCCC[C@H](CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: XJOGOXCVUUHNTA-WNRNVDISSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 354.49, ALogP 2.76, HBA 4, HBD 3, PSA 101.65, QED 0.5
Compound (SMILES): CC[C@@H](CCC1CCCCC1)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: WEUWRQVKQNNAEK-INDMIFKZSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibitory activity against influenza B neuraminidase from influenza virus neuraminidase B/Lee/40.
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 366.5, ALogP 2.76, HBA 4, HBD 3, PSA 101.65, QED 0.61
Compound (SMILES): CC[C@@H](CC1CCCCC1)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: AQRGYVZHOSSLOY-WNRNVDISSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringenes neuraminidase activity using 4-methylumbelliferyl-1-alpha-D-N-acetylneuramic acid sodium salt hydrate as substrate by fluorescence based assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 352.48, ALogP 2.37, HBA 4, HBD 3, PSA 101.65, QED 0.65
Compound (SMILES): CCC[C@@H](NC(=O)N1C(=O)C(CC)(CC)[C@@H]1Oc1ccc(C(=O)N2CCN(C)CC2)cc1)c1ccc2c(c1)OCO2
InChIKey: ZSDCIRYNTCVTMF-GIGWZHCTSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity in human whole blood (HWB) elastase at a concentration of 10
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 564.68, ALogP 4.41, HBA 7, HBD 1, PSA 100.65, QED 0.45
Compound (SMILES): O=C1C=C(Nc2ccccc2)C(=O)c2ccccc21
InChIKey: OPECBHGHSFBITB-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 249.27, ALogP 3.06, HBA 3, HBD 1, PSA 46.17, QED 0.89
Compound (SMILES): COc1cc([C@H](O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)cc(F)c1F
InChIKey: MFEARMWUWKRDRV-BQQUOAEZSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human progesterone receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 454.49, ALogP 5.78, HBA 4, HBD 1, PSA 47.28, QED 0.54
Compound (SMILES): Cc1ccc2c(c1)-c1nc(NCC3CCN(C(=O)C(C)C)CC3)sc1CCO2
InChIKey: WGLNVHKYHOJDNU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: In vitro binding affinity against rat neuropeptide Y4 receptor
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 399.56, ALogP 4.36, HBA 5, HBD 1, PSA 54.46, QED 0.83
Compound (SMILES): CC(=O)N1CCC(CNc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1
InChIKey: GMCCBRBEVQXKMD-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: In vitro binding affinity against rat neuropeptide Y4 receptor
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.5, ALogP 4.11, HBA 4, HBD 1, PSA 45.23, QED 0.88
Compound (SMILES): Cc1c(CNc2cccc(Cl)c2)cnc2nc(N)nc(N)c12
InChIKey: MOIOQFQHLYFHRU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antimycobacterial activity against human dihydrofolate reductase (hDHFR)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 314.78, ALogP 2.76, HBA 6, HBD 3, PSA 102.74, QED 0.69
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)C(C)C
InChIKey: ZYLBZJKJNAYAFU-AVGNSLFASA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity for human pancreatic trypsin
Measurement: Ki = 66600 nM (pChEMBL 4.179999828338623)
Descriptors: MW 423.43, ALogP 1.63, HBA 5, HBD 2, PSA 104.81, QED 0.65
Compound (SMILES): Oc1cc(C2CCNCC2)on1
InChIKey: YYOYGSTYWVHCJR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Antagonist activity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by two-electrode voltage-clamp electrophysiology
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 168.2, ALogP 0.85, HBA 4, HBD 2, PSA 58.29, QED 0.65
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1CCN(c2cccc3c2OCCO3)CC1
InChIKey: MNGOGZQMMAJHCK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor of rat frontal cortex membranes
Measurement: Ki = 0.2291 nM (pChEMBL 9.640000343322754)
Descriptors: MW 421.5, ALogP 2.66, HBA 6, HBD 0, PSA 62.32, QED 0.53
Compound (SMILES): CN1Cc2ccccc2[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: WRNKIDLXXXIELU-IEBWSBKVSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 274.37, ALogP 3.67, HBA 1, HBD 1, PSA 19.03, QED 0.66
Compound (SMILES): Cc1c(CNc2ccc(Cl)c(Cl)c2)cnc2nc(N)nc(N)c12
InChIKey: DCPBQWMARMWVCT-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 349.23, ALogP 3.42, HBA 6, HBD 3, PSA 102.74, QED 0.67
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(NCCN)c([N+](=O)[O-])c1
InChIKey: XYSUDZRZSXTBRQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory concentration against cytochrome P450 2D6
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 317.35, ALogP 1.15, HBA 8, HBD 4, PSA 159.01, QED 0.46
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3cc(OC)c(OC)c(OC)c3)c2cc1OC
InChIKey: LNRFTLQUUQAWMM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src kinase at 5000 nM ATP
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 395.42, ALogP 3.89, HBA 8, HBD 1, PSA 94.86, QED 0.64
Compound (SMILES): CCOc1ccc(Cc2nc3cc([N+](=O)[O-])ccc3n2CCN(CC)CC)cc1
InChIKey: PXDBZSCGSQSKST-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Opioid receptor delta 1 apparent binding constant from rat brain membranes using [3H]DADLE binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 396.49, ALogP 4.28, HBA 6, HBD 0, PSA 73.43, QED 0.38
Compound (SMILES): O=C1C(Nc2ccccc2)=CC(=O)c2ncccc21
InChIKey: GXIJYWUWLNHKNW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 250.26, ALogP 2.46, HBA 4, HBD 1, PSA 59.06, QED 0.89
Compound (SMILES): O=C1c2cc(Cl)ccc2S(=O)(=O)N1CCCCN1CCC(n2c(=O)oc3ccccc32)CC1
InChIKey: CAQYVHKVLYTXRT-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Compound was evaluated for its affinity for Alpha-1a adrenergic receptor in human aorta preparations
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 489.98, ALogP 3.51, HBA 7, HBD 0, PSA 92.83, QED 0.49
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CC=C(c2c[nH]c3cc(F)ccc23)CC1
InChIKey: AYGLZYIWAZBQDC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity towards serotonin transporter using [3H]citalopram as radioligand in rat cerebral cortex membranes
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 419.5, ALogP 4.2, HBA 3, HBD 2, PSA 71.35, QED 0.65
Compound (SMILES): CN(C)CC1(C)CC2c3ccccc3Cc3ccccc3N2O1
InChIKey: CQGTWGRGLDAJSE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity for human cloned 5-hydroxytryptamine 2C receptor expressed in CHO cells using [3H]mesulergine as radioligand
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 308.43, ALogP 3.79, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): O=C(/C=C/C#Cc1ccc(NS(=O)(=O)c2ccccc2)cc1)NO
InChIKey: IVTKCTFTVKYWIQ-WEVVVXLNSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 342.38, ALogP 1.9, HBA 4, HBD 3, PSA 95.5, QED 0.34
Compound (SMILES): NC1CC1c1ccccc1
InChIKey: AELCINSCMGFISI-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Fluorescent High Throughput P450 Assay: The interaction of SC12 with cytochrome P450 enzymes was tested using Fluorescent High Throughput P450 assays (Gentest); The IC50s of the compounds was calculated on isoenzymes (CYP1A2, CYP2C9, CYP2C19, CYP2C8, CYP2B6, CYP2D6, CYP2E1, CYP3A4 and CYP3A5). Inhibition of the P450 isoforms was measured in specific assays using specific substrates that become fluorescent upon CYP metabolism. Compounds, dissolved in ACN (acetonitrile) (CYP2E1, CYP2C8, CYP2B6, CYP3A5) or DMSO (all remaining isoforms), were tested in duplicate (n=2) in concentration-response curves (eight concentrations) in a 96-well plate containing incubation/NADPH regenerating buffer. Specific isoenzymes and substrates were added and incubated at 37° C. Reactions were terminated at different times, depending on the assays, and plates read on a Fluoroskan Ascent at the appropriate emission/excitation wavelengths. Concentration-response curves performed in duplicate for known inhibitors for each isoenzyme were tested in ever
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 133.19, ALogP 1.5, HBA 1, HBD 1, PSA 26.02, QED 0.62
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
InChIKey: ITHOBZKJMFCARD-LHTANEHXSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Compound concentration that causes 50 % inhibition of binding of specific radioligand to human CCR2 receptor
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 557.18, ALogP 5.29, HBA 4, HBD 0, PSA 63.68, QED 0.35
Compound (SMILES): Oc1ccc(C#CCCN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: DQZBYMUDSJTGLY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Concentration required for 50% Inhibition of responses at cloned NR1A/2A N-methyl-D-aspartate (NMDA) expressed in Xenopus oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.45, ALogP 4.09, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: VGIGHGMPMUCLIQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide to HEK cells stably expressing hERG voltage-gated IKr potassium channel Kv11.1
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 425.53, ALogP 3.7, HBA 4, HBD 0, PSA 43.86, QED 0.63
Compound (SMILES): CN(C)CC1CC2c3ccccc3Cc3ccccc3N2O1
InChIKey: BTSCZNWXJQSJIE-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity for human cloned Dopamine receptor D4
Measurement: IC50 = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 294.4, ALogP 3.4, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CCNS(C)(=O)=O)CC1
InChIKey: UATDVRSFFGFTAI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 417.96, ALogP 2.15, HBA 6, HBD 2, PSA 101.73, QED 0.47
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCCN1CCCCC1
InChIKey: RLSGBCUXLRMTPF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity at 5HT3 receptor
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 326.82, ALogP 2.96, HBA 5, HBD 1, PSA 64.79, QED 0.49
Compound (SMILES): CNCC1CC2c3ccccc3Cc3ccccc3N2O1
InChIKey: LCKBEOTXTNWYRG-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity for human cloned Alpha-2A adrenergic receptor
Measurement: IC50 = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 280.37, ALogP 3.06, HBA 3, HBD 1, PSA 24.5, QED 0.91
Compound (SMILES): O=C(NCc1ccc(O)cc1O)c1ccc2ccc(C(=O)O)c(O)c2n1
InChIKey: XCUIQBHAIMNBMZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.32, ALogP 1.98, HBA 6, HBD 5, PSA 139.98, QED 0.48
Compound (SMILES): O=C1C(O)=C(C(CCc2ccccc2)C2=C(O)C(=O)c3ccccc3C2=O)C(=O)c2ccccc21
InChIKey: HBNRXXODWCRBLL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 464.47, ALogP 5.02, HBA 6, HBD 2, PSA 108.74, QED 0.55
Compound (SMILES): COc1ccc(Br)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C
InChIKey: VGTVMULINBNZTO-CPJSRVTESA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against recombinant human Caspase-8
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 579.51, ALogP 3.6, HBA 6, HBD 3, PSA 121.8, QED 0.31
Compound (SMILES): CN(C)CCC1CC2c3ccccc3Cc3ccccc3N2O1
InChIKey: SWGWJQBPCJEQJC-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity for human cloned Alpha-2A adrenergic receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 308.43, ALogP 3.79, HBA 3, HBD 0, PSA 15.71, QED 0.86
Compound (SMILES): CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O
InChIKey: GGXICVAJURFBLW-CEYXHVGTSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 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 432.6, ALogP 4.19, HBA 5, HBD 3, PSA 86.99, QED 0.25
Compound (SMILES): O=c1c(C(c2ccccn2)c2c(O)oc3cc(O)ccc3c2=O)c(O)oc2cc(O)ccc12
InChIKey: GTEGCGXJONRRST-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3'-processing of DNA by HIV-1 integrase
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 445.38, ALogP 3.3, HBA 9, HBD 4, PSA 154.23, QED 0.33
Compound (SMILES): CCCCN1CCC(CCC(=O)c2cc(Cl)c(N)cc2OC)CC1
InChIKey: JBHLYIVFFLNISJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]-GR113808 from 5-HT4R in Dunkin-Hartley guinea pig straitum nuclear membranes after 2 hrs by filter binding method
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 352.91, ALogP 4.41, HBA 4, HBD 1, PSA 55.56, QED 0.56
Compound (SMILES): Oc1ccc(Br)cc1/C=N/Nc1ccccn1
InChIKey: VQQMWAPCKOMOKF-OVCLIPMQSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 38933 nM (pChEMBL 4.409999847412109)
Descriptors: MW 292.14, ALogP 3, HBA 4, HBD 2, PSA 57.51, QED 0.68
Compound (SMILES): COc1cc2nccc(Nc3cc(OC)c(OC)c(OC)c3)c2cc1OC
InChIKey: VYPGLYMWNDRFGZ-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Binding affinity to human wild type partial length ACVR1 (C188 to C509 residues) expressed in bacterial expression system by Kinomescan method
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 370.41, ALogP 4.02, HBA 7, HBD 1, PSA 71.07, QED 0.67
Compound (SMILES): COc1cc2ncnc(Nc3cc(OC)c(OC)c(OC)c3)c2cc1OC
InChIKey: RNCVPFCGSMNPPO-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Inhibition of tracer 5 binding to human N-terminal nano luciferase-fused GAK expressed in HEK293 cells measured after 2 hrs by nanoBRET assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 371.39, ALogP 3.42, HBA 8, HBD 1, PSA 83.96, QED 0.68
Compound (SMILES): Oc1noc2c1CCNC2
InChIKey: ZXRVKCBLGJOCEE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Agonist activity at human GABAA alpha1beta2gamma2S receptor expressed in TSA201 cells after 1 min by FLIPR assay
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 140.14, ALogP 0.03, HBA 4, HBD 2, PSA 58.29, QED 0.53
Compound (SMILES): NC1=NC(CC(=O)O)CS1
InChIKey: ANCWBXJZUCHVHL-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD5
Assay: Inhibition of human GAT2 expressed in Flp-In CHO cells assessed as reduction in [3H]GABA uptake incubated for 3 mins by liquid scintillation counting method
Measurement: IC50 = 79100 nM (pChEMBL 4.099999904632568)
Descriptors: MW 160.2, ALogP -0.11, HBA 4, HBD 2, PSA 75.68, QED 0.59
Compound (SMILES): CN(C)C(=O)c1cccc(Oc2cc(C(=O)O)cc(Oc3cc(C(=N)N)ccc3O)n2)c1
InChIKey: RPCHETUIUZUTRF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human coagulation factor II (thrombin) for selectivity within coagulation cascade
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 436.42, ALogP 3.06, HBA 7, HBD 4, PSA 159.06, QED 0.32
Compound (SMILES): O=c1c(C(c2ccccc2)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12
InChIKey: NKESJWREPJJVKK-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1 in presence of BSA
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 412.4, ALogP 4.49, HBA 6, HBD 2, PSA 100.88, QED 0.45
Compound (SMILES): O=c1c(C(c2cnc3ccccc3c2)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12
InChIKey: QKKOBIVTYGMKGS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3'-processing of DNA by HIV-1 integrase
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 463.45, ALogP 5.04, HBA 7, HBD 2, PSA 113.77, QED 0.38
Compound (SMILES): O=c1c(C(c2ccco2)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12
InChIKey: ZCWKVFZBZDIUDD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3'-processing of DNA by HIV-1 integrase
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 402.36, ALogP 4.08, HBA 7, HBD 2, PSA 114.02, QED 0.47
Compound (SMILES): Oc1ccc(C#CCN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: YZFVGINTZAFMNW-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Concentration required for 50% Inhibition of responses at cloned NR1A/2C N-methyl-D-aspartate (NMDA) expressed in Xenopus oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.42, ALogP 3.7, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): NC(=O)[C@@H]1C[C@]2(NC(=O)NC2=O)c2cc(F)ccc2O1
InChIKey: WAAPEIZFCHNLKK-UFBFGSQYSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of AKR1B10 (unknown origin)
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 279.23, ALogP -0.5, HBA 4, HBD 3, PSA 110.52, QED 0.6
Compound (SMILES): O=C(O)c1ccc(C(c2c(O)oc3ccccc3c2=O)c2c(O)oc3ccccc3c2=O)cc1
InChIKey: QBFFFVNAKILYRI-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 456.41, ALogP 4.19, HBA 7, HBD 3, PSA 138.18, QED 0.37
Compound (SMILES): O=c1c(C(c2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12
InChIKey: UBUDOCGOSSGTEJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3'-processing of DNA by HIV-1 integrase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 624.65, ALogP 7.65, HBA 8, HBD 2, PSA 119.34, QED 0.17
Compound (SMILES): O=c1c(C(c2ccc([N+](=O)[O-])cc2)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12
InChIKey: XBKXBRCTEOYKDB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3'-processing of DNA by HIV-1 integrase
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 457.39, ALogP 4.4, HBA 8, HBD 2, PSA 144.02, QED 0.3
Compound (SMILES): OC(O)CC1NCC(O)C1O
InChIKey: QRXYEWPGDSAILC-UHFFFAOYSA-N
Target: Beta-glucosidase A (SINGLE PROTEIN), Caldicellulosiruptor saccharolyticus
UniProt: P10482
Assay: Inhibitory activity towards Beta-Glucosidase from Caldocellum saccharol
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 163.17, ALogP -2.62, HBA 5, HBD 5, PSA 92.95, QED 0.29
Compound (SMILES): O=c1c(C(c2ccc(OCc3ccccc3)cc2)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12
InChIKey: YNYINRRBDWLGDC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3'-processing of DNA by HIV-1 integrase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 518.52, ALogP 6.07, HBA 7, HBD 2, PSA 110.11, QED 0.28
Compound (SMILES): O=C1C=C(Nc2ccccc2)C(=O)c2ccccc21
InChIKey: OPECBHGHSFBITB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 249.27, ALogP 3.06, HBA 3, HBD 1, PSA 46.17, QED 0.89
Compound (SMILES): COc1cc([C@H](O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)cc(F)c1F
InChIKey: MFEARMWUWKRDRV-BQQUOAEZSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity for human mineralocorticoid receptor
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 454.49, ALogP 5.78, HBA 4, HBD 1, PSA 47.28, QED 0.54
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)C(C)C
InChIKey: ZYLBZJKJNAYAFU-AVGNSLFASA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 423.43, ALogP 1.63, HBA 5, HBD 2, PSA 104.81, QED 0.65
Compound (SMILES): CN1Cc2ccccc2[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: WRNKIDLXXXIELU-IEBWSBKVSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 274.37, ALogP 3.67, HBA 1, HBD 1, PSA 19.03, QED 0.66
Compound (SMILES): Cc1c(CNc2ccc(Cl)c(Cl)c2)cnc2nc(N)nc(N)c12
InChIKey: DCPBQWMARMWVCT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory concentration against Lactobacillus casei
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 349.23, ALogP 3.42, HBA 6, HBD 3, PSA 102.74, QED 0.67
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3cc(OC)c(OC)c(OC)c3)c2cc1OC
InChIKey: LNRFTLQUUQAWMM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to wild-type human partial length EGFR (R669 to V1011 residues) expressed in bacterial expression system by Kinomescan method
Measurement: Kd = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 395.42, ALogP 3.89, HBA 8, HBD 1, PSA 94.86, QED 0.64
Compound (SMILES): O=C1C(Nc2ccccc2)=CC(=O)c2ncccc21
InChIKey: GXIJYWUWLNHKNW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 250.26, ALogP 2.46, HBA 4, HBD 1, PSA 59.06, QED 0.89
Compound (SMILES): O=C1c2cc(Cl)ccc2S(=O)(=O)N1CCCCN1CCC(n2c(=O)oc3ccccc32)CC1
InChIKey: CAQYVHKVLYTXRT-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Compound was evaluated for its affinity for Alpha-1a adrenergic receptor in dog prostate tissue preparations
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 489.98, ALogP 3.51, HBA 7, HBD 0, PSA 92.83, QED 0.49
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CC=C(c2c[nH]c3cc(F)ccc23)CC1
InChIKey: AYGLZYIWAZBQDC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity determined against dopamine receptor D2 in rat caudate membranes using [3H]- raclopride as radioligand
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 419.5, ALogP 4.2, HBA 3, HBD 2, PSA 71.35, QED 0.65
Compound (SMILES): CN(C)CC1(C)CC2c3ccccc3Cc3ccccc3N2O1
InChIKey: CQGTWGRGLDAJSE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for human cloned Histamine H1 receptor expressed in CHO cells using [3H]pyrilamine as radioligand
Measurement: IC50 = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 308.43, ALogP 3.79, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): O=C(/C=C/C#Cc1ccc(NS(=O)(=O)c2ccccc2)cc1)NO
InChIKey: IVTKCTFTVKYWIQ-WEVVVXLNSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4
Measurement: Ki = 2032.6 nM (pChEMBL 5.690000057220459)
Descriptors: MW 342.38, ALogP 1.9, HBA 4, HBD 3, PSA 95.5, QED 0.34
Compound (SMILES): NC1CC1c1ccccc1
InChIKey: AELCINSCMGFISI-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (157 to 852 amino acids) (unknown origin) expressed in Escherichia coli BL21(DE) using H3K4me2 substrate by amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 29310 nM (pChEMBL 4.53000020980835)
Descriptors: MW 133.19, ALogP 1.5, HBA 1, HBD 1, PSA 26.02, QED 0.62
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
InChIKey: ITHOBZKJMFCARD-LHTANEHXSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Compound concentration that causes 50 % inhibition of binding of specific radioligand to human CCR3 receptor
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 557.18, ALogP 5.29, HBA 4, HBD 0, PSA 63.68, QED 0.35
Compound (SMILES): Oc1ccc(C#CCCN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: DQZBYMUDSJTGLY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Concentration required for 50% Inhibition of responses at cloned NR1A/2AB N-methyl-D-aspartate (NMDA) expressed in Xenopus oocytes
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 319.45, ALogP 4.09, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: VGIGHGMPMUCLIQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards D2 dopamine receptor.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 425.53, ALogP 3.7, HBA 4, HBD 0, PSA 43.86, QED 0.63
Compound (SMILES): CN(C)CC1CC2c3ccccc3Cc3ccccc3N2O1
InChIKey: BTSCZNWXJQSJIE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for human cloned 5-hydroxytryptamine 2A receptor expressed in L929 cells using [125I]R91150 as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 294.4, ALogP 3.4, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CCNS(C)(=O)=O)CC1
InChIKey: UATDVRSFFGFTAI-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 417.96, ALogP 2.15, HBA 6, HBD 2, PSA 101.73, QED 0.47
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCCN1CCCCC1
InChIKey: RLSGBCUXLRMTPF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity at 5HT4 receptor
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 326.82, ALogP 2.96, HBA 5, HBD 1, PSA 64.79, QED 0.49