lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCOC2
InChIKey: SNNOZMNTPOIDSI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P23469
Assay: Inhibition of PTPRE
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 271.25, ALogP 0.54, HBA 5, HBD 3, PSA 112.93, QED 0.68
Compound (SMILES): COc1cccc(C2=CCC(N3CCN(c4ccccn4)CC3)CC2)c1
InChIKey: DQBQKYJWMSLVPS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane without cerebellum
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 349.48, ALogP 3.85, HBA 4, HBD 0, PSA 28.6, QED 0.84
Compound (SMILES): O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCNC2
InChIKey: ZIBMATWHOAGNTR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of wild type PTP1B
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 270.27, ALogP 0.12, HBA 5, HBD 4, PSA 115.73, QED 0.57
Compound (SMILES): CC12CCC(=O)CC1=CCC1C2CCC2(C)C(CC3CN3)CCC12
InChIKey: MFWABCGQFDBVQU-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of steroid 5-alpha-reductase type II isozyme
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 327.51, ALogP 4.5, HBA 2, HBD 1, PSA 39.01, QED 0.6
Compound (SMILES): CCC1(c2cccs2)Oc2cccnc2-n2cccc2C1=O
InChIKey: TXUABTMIUKWMLO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 mutant Reverse transcriptase containing the single amino acid substitution V106A
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 310.38, ALogP 3.81, HBA 5, HBD 0, PSA 44.12, QED 0.72
Compound (SMILES): C[C@H]1CN(CCc2ccccc2)CC[C@@]1(C)c1cccc(CO)c1
InChIKey: KUPRSXQYRVHMQY-PGRDOPGGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Concentration required to inhibit agonist (loperamide) stimulated [35S]GTP-gamma-S, binding to membranes containing the cloned human mu opioid receptor
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 323.48, ALogP 4.02, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): COc1ccc(CCN(C)C2CCCC(C(C#N)(c3ccc(OC)c(OC)c3)C(C)C)C2)cc1OC
InChIKey: GGMRORCMNUZGCM-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of (-)-[3H]- D-888 binding to L-type calcium channels in kitten heart ventricle membranes
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 494.68, ALogP 5.87, HBA 6, HBD 0, PSA 63.95, QED 0.39
Compound (SMILES): COC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: POOPPNNSPMKABZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61616
Assay: Inhibition of SCH 23390 binding to Dopamine receptor D1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.44, ALogP 3.72, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(CN1CCN(c3cc(N4CCCC4)nc(N4CCCC4)n3)CC1)O2
InChIKey: KPZQRBACZSLMPH-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: DRUGMATRIX: Alpha-1D adrenergic receptor radioligand binding (ligand: prazosin)
Measurement: Ki = 13128 nM (pChEMBL 4.880000114440918)
Descriptors: MW 520.72, ALogP 4.21, HBA 8, HBD 1, PSA 68.2, QED 0.63
Compound (SMILES): COc1c[nH]c2ncc(CCNC(C)=O)c-2c1
InChIKey: COGBYVKHQGKYBA-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at human MT2 receptor expressed in CHO cells by [35S]GTPgamma binding assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 233.27, ALogP 1.2, HBA 3, HBD 2, PSA 67.01, QED 0.83
Compound (SMILES): C[C@H]1CN(CCc2ccccc2)CC[C@@]1(C)c1cccc(C(N)=O)c1
InChIKey: KWKRFFSOCHKOSI-HTAPYJJXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Concentration required to inhibit agonist (loperamide) stimulated [35S]GTP-gamma-S, binding to membranes containing the cloned human mu opioid receptor
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 336.48, ALogP 3.63, HBA 2, HBD 1, PSA 46.33, QED 0.91
Compound (SMILES): CCCC(C)(COC(N)=O)COC(=O)NC(C)C
InChIKey: OFZCIYFFPZCNJE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 260.33, ALogP 2.02, HBA 4, HBD 2, PSA 90.65, QED 0.73
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CSCC1C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: GTFAYBYNVBFSTA-ADUPEVMXSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: In vitro Enzyme Inhibitory activity measured against Coagulation factor X
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 520.66, ALogP 0.76, HBA 7, HBD 4, PSA 169.21, QED 0.14
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: PUSXAFWVXFYXRA-BZSNNMDCSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: In vitro Enzyme Inhibitory activity measured against Coagulation factor X
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 504.59, ALogP 0.35, HBA 6, HBD 5, PSA 189.44, QED 0.16
Compound (SMILES): COc1ccc(CCNC2CCCC(C(C#N)(c3ccc(OC)c(OC)c3)C(C)C)C2)cc1OC
InChIKey: DUNPNGZZOYBONZ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of (-)-[3H]- D-888 binding to L-type calcium channels in kitten heart ventricle membranes
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 480.65, ALogP 5.53, HBA 6, HBD 1, PSA 72.74, QED 0.46
Compound (SMILES): O=C(O)C(=O)Nc1cc2[nH]ccc2cc1C(=O)O
InChIKey: AHWMERGBWWROMM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of PTPN6
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 248.19, ALogP 0.89, HBA 3, HBD 4, PSA 119.49, QED 0.59
Compound (SMILES): O=C(O)C(=O)Nc1ccc(I)cc1C(=O)O
InChIKey: SHSWHSQPJKMCPN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of PTPRB
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 335.05, ALogP 1.01, HBA 3, HBD 3, PSA 103.7, QED 0.55
Compound (SMILES): CCC1(c2cccc(C)c2)Oc2ccccc2-n2cccc2C1=O
InChIKey: VCKVLWJRJQKJIE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 mutant Reverse transcriptase containing the single amino acid substitution V106A
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 317.39, ALogP 4.67, HBA 3, HBD 0, PSA 31.23, QED 0.69
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](C(=O)N1CC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N)c1ccccc1
InChIKey: GRHRCQRYZFILJK-OKZBNKHCSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: In vitro Enzyme Inhibitory activity measured against Coagulation factor X
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 474.56, ALogP 0.59, HBA 6, HBD 4, PSA 169.21, QED 0.17
Compound (SMILES): CCC1(c2cccc(C)c2)Oc2cccnc2-n2cccc2C1=O
InChIKey: HIVYLOYDYNAIIV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 mutant Reverse transcriptase containing the single amino acid substitution V106A
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 318.38, ALogP 4.06, HBA 4, HBD 0, PSA 44.12, QED 0.72
Compound (SMILES): CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN.CS(=O)(=O)O
InChIKey: IDDIJAWJANBQLJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 560.69, ALogP 0.92, HBA 9, HBD 6, PSA 205.84, QED 0.06
Compound (SMILES): CC(=O)N[C@@](C)(C(=O)N1CC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N)c1ccccc1
InChIKey: ZWKSSXGHRSZDSR-XGHQBKJUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: In vitro Enzyme Inhibitory activity measured against Coagulation factor X
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 430.51, ALogP -0.62, HBA 5, HBD 4, PSA 159.98, QED 0.17
Compound (SMILES): CCNCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
InChIKey: VRXFDHAGFYWGHT-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of human recombinant CYP2C8
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 327.82, ALogP 4.45, HBA 4, HBD 3, PSA 57.18, QED 0.61
Compound (SMILES): CCC1(c2cc(F)cc(F)c2)Oc2ccccc2-n2cccc2C1=O
InChIKey: XOTGYWLVTZICLR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 mutant Reverse transcriptase containing the single amino acid substitution V106A
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 339.34, ALogP 4.64, HBA 3, HBD 0, PSA 31.23, QED 0.68
Compound (SMILES): COC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: RZZAEVQHACUOGI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61616
Assay: Inhibition of SCH 23390 binding to Dopamine receptor D1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.41, ALogP 3.85, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): CCC1(c2ccc(C)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: LRKSZHPGBHPTGM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT V106A mutant
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 317.39, ALogP 4.67, HBA 3, HBD 0, PSA 31.23, QED 0.69
Compound (SMILES): C#CCn1c(=O)c2c(nc(/C=C/c3cccc(OC)c3)n2C)n(CCCO)c1=O
InChIKey: FWLDDFYHEQMIGG-MDZDMXLPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor of rat brain cortical membranes using [3H]CHA
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 394.43, ALogP 1.09, HBA 8, HBD 1, PSA 91.28, QED 0.61
Compound (SMILES): NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: RLAWWYSOJDYHDC-BZSNNMDCSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.5, ALogP 1.24, HBA 5, HBD 4, PSA 132.96, QED 0.38
Compound (SMILES): CCC1(c2cccc(OC)c2)Oc2ccccc2-n2cccc2C1=O
InChIKey: GKVZGXXACNPWOI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT Y181I mutant
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.39, ALogP 4.37, HBA 4, HBD 0, PSA 40.46, QED 0.71
Compound (SMILES): O=C1NCC[C@@]12O[C@@H](n1cnc3c(NCc4cccc(I)c4)ncnc31)[C@H](O)[C@@H]2O
InChIKey: GFHAZFGYXHKHAK-AHMDFLBRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Bnding affinity in membrane of CHO cell stably expressing recombinant human Adenosine A3 receptor using [3H]8-ethyl-4-methyl-2-phenyl-(8R)-4,5,7,8-tetrahydro-1H-imidazo[2,1-i]-purin-5-one as radioligand
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 522.3, ALogP 0.55, HBA 9, HBD 4, PSA 134.42, QED 0.37
Compound (SMILES): CNCC[C@@H](Oc1cccc2ccccc12)c1cccs1
InChIKey: ZEUITGRIYCTCEM-QGZVFWFLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human recombinant DAT expressed in HEK293 cells
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 297.42, ALogP 4.63, HBA 3, HBD 1, PSA 21.26, QED 0.72
Compound (SMILES): O=C(O)CCCCCCCC(=O)O
InChIKey: BDJRBEYXGGNYIS-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 95283.4 nM (pChEMBL 4.019999980926514)
Descriptors: MW 188.22, ALogP 1.89, HBA 2, HBD 2, PSA 74.6, QED 0.57
Compound (SMILES): CCC1(c2cccc(F)c2)Oc2ccccc2-n2cccc2C1=O
InChIKey: VXUNNQUNCGLNTA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 mutant Reverse transcriptase containing the single amino acid substitution V106A
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 321.35, ALogP 4.5, HBA 3, HBD 0, PSA 31.23, QED 0.7
Compound (SMILES): COC1Cc2ccccc2C2(CCN(CCCc3ccccc3)CC2)O1
InChIKey: IJKYJDDNDXAREJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61616
Assay: Inhibition of SCH 23390 binding to Dopamine receptor D1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.49, ALogP 4.16, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): CCOC(=O)C1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: RFDCXOHZVYCSJT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Effective concentration in HepG2 cells transfected with LUC gene (E-sel-Luc).
Measurement: EC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 379.46, ALogP 4.97, HBA 5, HBD 1, PSA 56.79, QED 0.76
Compound (SMILES): OCC12CC1C(n1cnc3c(NCc4cccc(I)c4)ncnc31)C(O)C2O
InChIKey: VIXCVSNTFYSXDO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards Adenosine A3 receptor (W243 A mutant receptor)
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 493.31, ALogP 1.32, HBA 8, HBD 4, PSA 116.32, QED 0.4
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2C1C(O)C(O)C2(CO)CC12
InChIKey: ZPRWMVGQJGNLCO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards Adenosine A3 receptor (W243 A mutant receptor)
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 311.73, ALogP -0.66, HBA 8, HBD 4, PSA 130.31, QED 0.54
Compound (SMILES): CCC1(c2cccs2)Oc2ccccc2-n2cccc2C1=O
InChIKey: UWZFTRMFYQUBTO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 mutant Reverse transcriptase containing the single amino acid substitution V106A
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 309.39, ALogP 4.42, HBA 4, HBD 0, PSA 31.23, QED 0.7
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3cccc(Cl)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: NWAXVCISHHAARQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from Adenosine A1 receptor of rat brain membranes
Measurement: Ki = 2699 nM (pChEMBL 5.570000171661377)
Descriptors: MW 422.84, ALogP 4.05, HBA 8, HBD 2, PSA 115.17, QED 0.45
Compound (SMILES): Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: KWNNEOHJLFPMKY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 359.39, ALogP 2.95, HBA 8, HBD 1, PSA 100.06, QED 0.52
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Nc3cccc(Cl)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: NFDDKDIFVJEASK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125]AB-MECA from human Adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 436.86, ALogP 4.44, HBA 8, HBD 2, PSA 115.17, QED 0.42
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(O)cc2)cc1
InChIKey: WSEGRADBFAKNHQ-NYYWCZLTSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 254.29, ALogP 3.3, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): CCC1(c2ccccc2)Oc2cccnc2-n2cccc2C1=O
InChIKey: GASTXZXBZWXIJZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 mutant Reverse transcriptase containing the single amino acid substitution V106A
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 304.35, ALogP 3.75, HBA 4, HBD 0, PSA 44.12, QED 0.72
Compound (SMILES): O=C(O)C(=O)Nc1ccc2cc[nH]c2c1C(=O)O
InChIKey: NKHDPHJFMYZNMI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of PTPRC
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 248.19, ALogP 0.89, HBA 3, HBD 4, PSA 119.49, QED 0.59
Compound (SMILES): O=C1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: GIBIHHYTFHYKOW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 307.39, ALogP 3.28, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): C[C@H](Cc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: RIRGCFBBHQEQQH-SSFGXONLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from adenosine A2A receptor of rat striatal tissue
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 385.42, ALogP 0.48, HBA 9, HBD 4, PSA 125.55, QED 0.48
Compound (SMILES): CCCCn1c(=O)c2c(ncn2[C@@H]2O[C@H](C(=O)NC)[C@@H](O)[C@H]2O)n(CCCC)c1=O
InChIKey: FOUQIXNUUYCGAU-MOROJQBDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Effect on forskolin-stimulated cyclic AMP production in intact chinese hamster ovary (CHO) cell expressing the human Adenosine A3 receptor
Measurement: EC50 = 828 nM (pChEMBL 6.079999923706055)
Descriptors: MW 423.47, ALogP -0.67, HBA 10, HBD 3, PSA 140.61, QED 0.51
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: PARJXHXDPQTXJY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125]AB-MECA from human Adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 13.28 nM (pChEMBL 7.880000114440918)
Descriptors: MW 498.93, ALogP 5.27, HBA 8, HBD 2, PSA 115.17, QED 0.32
Compound (SMILES): CCCn1cc2c(nc(N)n3nc(-c4ccco4)nc23)n1
InChIKey: SJZFDIQTLVHZRM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 283.3, ALogP 1.73, HBA 8, HBD 1, PSA 100.06, QED 0.61
Compound (SMILES): COc1ccc(C2NC(=O)c3ccccc3N2)cc1OC
InChIKey: YZIVOOSZLQIMSY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 284.31, ALogP 2.56, HBA 4, HBD 2, PSA 59.59, QED 0.91
Compound (SMILES): O=C(OCc1ccccc1)c1ccccc1
InChIKey: SESFRYSPDFLNCH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 8729.9 nM (pChEMBL 5.059999942779541)
Descriptors: MW 212.25, ALogP 3.04, HBA 2, HBD 0, PSA 26.3, QED 0.73
Compound (SMILES): c1ccc(CN2CCC3(CC2)OCCc2ccccc23)cc1
InChIKey: XEDYSHNIVSNKMV-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from Sprague-Dawley rat liver sigma 2 receptor incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 99.7 nM (pChEMBL 7)
Descriptors: MW 293.41, ALogP 3.75, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C.[Br-]
InChIKey: XLBIBBZXLMYSFF-UHFFFAOYSA-M
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 368.5, ALogP 4.73, HBA 3, HBD 0, PSA 35.53, QED 0.55
Compound (SMILES): CN(C)c1ccc(Nc2c3ccc(NC(=O)CCN4CCCC4)cc3nc3cc(NC(=O)CCN4CCCC4)ccc23)cc1
InChIKey: RKPYSYRMIXRZJT-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human A2780 cells by TRAP assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 593.78, ALogP 6.05, HBA 7, HBD 3, PSA 92.84, QED 0.18
Compound (SMILES): CN(C)CCN(Cc1ccccc1)c1ccccn1
InChIKey: UFLGIAIHIAPJJC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 255.37, ALogP 2.65, HBA 3, HBD 0, PSA 19.37, QED 0.79
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC1CC2CCC1C2
InChIKey: XTPVNHXXGJMKSP-SXXUMOAZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibitory concentration against radioligand [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type A receptor in the rat pancreas
Measurement: IC50 = 1249 nM (pChEMBL 5.900000095367432)
Descriptors: MW 489.66, ALogP 5.32, HBA 3, HBD 3, PSA 83.22, QED 0.51
Compound (SMILES): Nc1ccc(/N=N/c2ccccc2)c(N)n1
InChIKey: QPFYXYFORQJZEC-FOCLMDBBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 4710 nM (pChEMBL 5.329999923706055)
Descriptors: MW 213.24, ALogP 2.66, HBA 5, HBD 2, PSA 89.65, QED 0.75
Compound (SMILES): CC1=C(Sc2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)C2C(=O)NC(N)=NC2N1
InChIKey: OMHZMMMKMRPSKH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against dihydro folate reductase from Lactobacillus casei
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 447.47, ALogP 0.05, HBA 8, HBD 6, PSA 183.21, QED 0.32
Compound (SMILES): CNC(=O)C12CC1C(n1cnc3c(NCc4cccc(I)c4)ncnc31)C(O)C2O
InChIKey: USWIYPRHODPZSP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards Adenosine A3 receptor (W243 A mutant receptor)
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 520.33, ALogP 1.07, HBA 8, HBD 4, PSA 125.19, QED 0.37
Compound (SMILES): OCC12CC1C(n1cnc3c(NCc4cccc(I)c4)nc(Cl)nc31)C(O)C2O
InChIKey: ISZYFLVJJCPYGN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human Adenosine A3 receptor wild type
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 527.75, ALogP 1.97, HBA 8, HBD 4, PSA 116.32, QED 0.3
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(CCc4ccccc4)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: ZAEGMWXQQUWCTO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125]AB-MECA from human Adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 1.47 nM (pChEMBL 8.829999923706055)
Descriptors: MW 494.52, ALogP 4.63, HBA 9, HBD 2, PSA 124.4, QED 0.33
Compound (SMILES): CCn1cc2c(nc(N)n3nc(-c4ccco4)nc23)n1
InChIKey: KHXVFMOMODNRAN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 269.27, ALogP 1.34, HBA 8, HBD 1, PSA 100.06, QED 0.59
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: NVIPLOWTLXCBSA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 512.96, ALogP 5.66, HBA 8, HBD 2, PSA 115.17, QED 0.28
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(CCCc4ccccc4)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: OLJJUIWQSVLKJD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 508.54, ALogP 5.02, HBA 9, HBD 2, PSA 124.4, QED 0.3
Compound (SMILES): NCCNCCNCCNCCN
InChIKey: FAGUFWYHJQFNRV-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 189.31, ALogP -2.33, HBA 5, HBD 5, PSA 88.13, QED 0.25
Compound (SMILES): CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1
InChIKey: XIQVNETUBQGFHX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Binding affinity for rat salivary gland muscarinic acetylcholine receptor M3 using [3H]N-methylscopolamine
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 357.49, ALogP 3.34, HBA 4, HBD 1, PSA 49.77, QED 0.6
Compound (SMILES): COc1cccc2c1CCCC2CCCNCCOc1ccccn1
InChIKey: HETKYUVAGHVYTA-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity was determined on human cloned alpha-1B adrenergic receptor
Measurement: Ki = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 340.47, ALogP 3.96, HBA 4, HBD 1, PSA 43.38, QED 0.7
Compound (SMILES): N=C(N)c1ccc2c(c1)C(CC(=O)Nc1ccc(-c3ccccc3S(N)(=O)=O)cc1)CN2
InChIKey: SHPSDWKABJXDEI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 449.54, ALogP 2.82, HBA 5, HBD 5, PSA 151.16, QED 0.29
Compound (SMILES): Nc1nc(N)nc(-c2cc(Cl)ccc2Cl)n1
InChIKey: ATCGGEJZONJOCL-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 256.1, ALogP 2.01, HBA 5, HBD 2, PSA 90.71, QED 0.81
Compound (SMILES): N=C(N)c1ccc2[nH]cc(CC(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3Br)c2c1
InChIKey: OILPCJZAWDBHHE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Binding affinity against Coagulation factor X from rabbit purified enzyme
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 526.42, ALogP 3.71, HBA 4, HBD 5, PSA 154.92, QED 0.19
Compound (SMILES): N=C(N)c1ccc2[nH]cc(CC(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)c2c1
InChIKey: MHQCUWRJCISVQE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Binding affinity against Coagulation factor X from rabbit purified enzyme
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 448.51, ALogP 2.34, HBA 5, HBD 5, PSA 167.81, QED 0.22
Compound (SMILES): CC1(C)CCOc2ccc(C(=O)Oc3ccc(/C=N/N=C(/N)S)cc3)cc21
InChIKey: SMLQDCCTDXVYIJ-WSDLNYQXSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Transcriptional activation of CV-1 cells expressing murine Retinoid X receptor RXR beta
Measurement: EC50 = 1897 nM (pChEMBL 5.71999979019165)
Descriptors: MW 383.47, ALogP 3.54, HBA 5, HBD 2, PSA 86.27, QED 0.21
Compound (SMILES): COC(=O)c1ccc(C(=O)Nc2ccc3c(c2)C(C)(C)CC(C)(C)S3)cc1
InChIKey: JZHWLPKXASYCHY-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Transcriptional activation of CV-1 cells expressing murine Retinoid X receptor RXR beta
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 383.51, ALogP 5.28, HBA 4, HBD 1, PSA 55.4, QED 0.73
Compound (SMILES): COc1cccc2c(CCCNCCOc3ccccn3)cccc12
InChIKey: DFNUNBHMMOZMON-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity was determined on human cloned alpha-1B adrenergic receptor
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 336.44, ALogP 3.84, HBA 4, HBD 1, PSA 43.38, QED 0.6
Compound (SMILES): CC12CCC(O)CC1=CCC1C2CCC2(C)C(CC3CN3)CCC12
InChIKey: KRFWHRJXDKUGAA-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of thromboxane synthase P450 TXA2
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 329.53, ALogP 4.29, HBA 2, HBD 2, PSA 42.17, QED 0.59
Compound (SMILES): Nc1nc(N)nc(-c2ccccc2)n1
InChIKey: GZVHEAJQGPRDLQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human wild type adenosine A3 receptor expressed in Expi293F cells assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 104200 nM (pChEMBL 3.9800000190734863)
Descriptors: MW 187.21, ALogP 0.7, HBA 5, HBD 2, PSA 90.71, QED 0.69
Compound (SMILES): Nc1ccc(C2(c3ccc(N)cc3)c3ccccc3-c3ccccc32)cc1
InChIKey: KIFDSGGWDIVQGN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 348.45, ALogP 5.21, HBA 2, HBD 2, PSA 52.04, QED 0.43
Compound (SMILES): COc1cccc2c1CCC/C2=C\CCN1CCN(c2ccccn2)CC1
InChIKey: MEJDASWPPCVZOR-UFWORHAWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 in rat striatal membranes
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 363.51, ALogP 4.02, HBA 4, HBD 0, PSA 28.6, QED 0.8
Compound (SMILES): COc1cccc2c(CCCN3CCN(c4ccccn4)CC3)cccc12
InChIKey: XTICRBGKPDRHCR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity on human cloned 5-hydroxytryptamine 1A receptor transfected in human cell lines(He La)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 361.49, ALogP 4, HBA 4, HBD 0, PSA 28.6, QED 0.66
Compound (SMILES): O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCCC2
InChIKey: ISZAWTJNJSOJQB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of PTPRB
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 269.28, ALogP 1.35, HBA 4, HBD 3, PSA 103.7, QED 0.7
Compound (SMILES): COc1ccc2c(c1)CC(CCN1CCN(c3ccccn3)CC1)CC2
InChIKey: MQYILSGYILZXMS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 in rat striatal membranes
Measurement: Ki = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 351.49, ALogP 3.41, HBA 4, HBD 0, PSA 28.6, QED 0.83
Compound (SMILES): Nc1nc(N)c2c(CCc3ccccc3)cccc2n1
InChIKey: UIHMRPRVKDDARV-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii Dihydrofolate reductase
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 264.33, ALogP 2.58, HBA 4, HBD 2, PSA 77.82, QED 0.76
Compound (SMILES): Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1
InChIKey: VFEDRRNHLBGPNN-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 272.7, ALogP 0.8, HBA 6, HBD 2, PSA 113.57, QED 0.47
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: VRVVBGSOZKAWJG-ACRUOGEOSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: In vitro Enzyme Inhibitory activity against t-PA(Tissue plasminogen activator).
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 516.64, ALogP 1.24, HBA 6, HBD 4, PSA 169.21, QED 0.15
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1NCC[C@@H]2CCCC[C@@H]21
InChIKey: WCLPXKIYRNURPD-KFGODFMUSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: In vitro Enzyme Inhibitory activity against t-PA(Tissue plasminogen activator).
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 420.56, ALogP 0.09, HBA 5, HBD 5, PSA 140.41, QED 0.16
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)c1ccc(O)cc1O
InChIKey: AQASVHPTJNWRJB-FPYGCLRLSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human MCF7/MX cells assessed as Hoechst 33342 accumulation preincubated for 30 mins by Fluorometry
Measurement: IC50 = 6070 nM (pChEMBL 5.21999979019165)
Descriptors: MW 274.7, ALogP 3.65, HBA 3, HBD 2, PSA 57.53, QED 0.66
Compound (SMILES): O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCOC2
InChIKey: SNNOZMNTPOIDSI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of PTPRC
Measurement: Ki = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 271.25, ALogP 0.54, HBA 5, HBD 3, PSA 112.93, QED 0.68
Compound (SMILES): O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCNC2
InChIKey: ZIBMATWHOAGNTR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 270.27, ALogP 0.12, HBA 5, HBD 4, PSA 115.73, QED 0.57
Compound (SMILES): CCC1(c2cccs2)Oc2cccnc2-n2cccc2C1=O
InChIKey: TXUABTMIUKWMLO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 mutant Reverse transcriptase containing the single amino acid substitution Y181I
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 310.38, ALogP 3.81, HBA 5, HBD 0, PSA 44.12, QED 0.72
Compound (SMILES): COC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: POOPPNNSPMKABZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Inhibition of MK 801 binding to NMDA, PCP receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.44, ALogP 3.72, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(CN1CCN(c3cc(N4CCCC4)nc(N4CCCC4)n3)CC1)O2
InChIKey: KPZQRBACZSLMPH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: DRUGMATRIX: Dopamine D2L radioligand binding (ligand: [3H] Spiperone)
Measurement: IC50 = 16760 nM (pChEMBL 4.78000020980835)
Descriptors: MW 520.72, ALogP 4.21, HBA 8, HBD 1, PSA 68.2, QED 0.63
Compound (SMILES): COc1c[nH]c2ncc(CCNC(C)=O)c-2c1
InChIKey: COGBYVKHQGKYBA-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Agonist activity at human MT1 receptor expressed in CHO cells by [35S]GTPgamma binding assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 233.27, ALogP 1.2, HBA 3, HBD 2, PSA 67.01, QED 0.83
Compound (SMILES): CCCC(C)(COC(N)=O)COC(=O)NC(C)C
InChIKey: OFZCIYFFPZCNJE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 260.33, ALogP 2.02, HBA 4, HBD 2, PSA 90.65, QED 0.73
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CSCC1C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: GTFAYBYNVBFSTA-ADUPEVMXSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: In vitro Enzyme Inhibitory activity against t-PA(Tissue plasminogen activator).
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 520.66, ALogP 0.76, HBA 7, HBD 4, PSA 169.21, QED 0.14
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: PUSXAFWVXFYXRA-BZSNNMDCSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: In vitro Enzyme Inhibitory activity against t-PA(Tissue plasminogen activator).
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 504.59, ALogP 0.35, HBA 6, HBD 5, PSA 189.44, QED 0.16
Compound (SMILES): O=C(O)C(=O)Nc1cc2[nH]ccc2cc1C(=O)O
InChIKey: AHWMERGBWWROMM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of PTPRC
Measurement: Ki = 56000 nM (pChEMBL 4.25)
Descriptors: MW 248.19, ALogP 0.89, HBA 3, HBD 4, PSA 119.49, QED 0.59
Compound (SMILES): O=C(O)C(=O)Nc1ccc(I)cc1C(=O)O
InChIKey: SHSWHSQPJKMCPN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P23469
Assay: Inhibition of PTPRE
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 335.05, ALogP 1.01, HBA 3, HBD 3, PSA 103.7, QED 0.55
Compound (SMILES): CCC1(c2cccc(C)c2)Oc2ccccc2-n2cccc2C1=O
InChIKey: VCKVLWJRJQKJIE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 mutant Reverse transcriptase containing the single amino acid substitution Y181I
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 317.39, ALogP 4.67, HBA 3, HBD 0, PSA 31.23, QED 0.69
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](C(=O)N1CC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N)c1ccccc1
InChIKey: GRHRCQRYZFILJK-OKZBNKHCSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: In vitro Enzyme Inhibitory activity against t-PA(Tissue plasminogen activator).
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 474.56, ALogP 0.59, HBA 6, HBD 4, PSA 169.21, QED 0.17
Compound (SMILES): CCC1(c2cccc(C)c2)Oc2cccnc2-n2cccc2C1=O
InChIKey: HIVYLOYDYNAIIV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 mutant Reverse transcriptase containing the single amino acid substitution Y181I
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 318.38, ALogP 4.06, HBA 4, HBD 0, PSA 44.12, QED 0.72
Compound (SMILES): CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN.CS(=O)(=O)O
InChIKey: IDDIJAWJANBQLJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 560.69, ALogP 0.92, HBA 9, HBD 6, PSA 205.84, QED 0.06
Compound (SMILES): CCNCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
InChIKey: VRXFDHAGFYWGHT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 327.82, ALogP 4.45, HBA 4, HBD 3, PSA 57.18, QED 0.61
Compound (SMILES): CCC1(c2cc(F)cc(F)c2)Oc2ccccc2-n2cccc2C1=O
InChIKey: XOTGYWLVTZICLR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 mutant Reverse transcriptase containing the single amino acid substitution Y181I
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 339.34, ALogP 4.64, HBA 3, HBD 0, PSA 31.23, QED 0.68
Compound (SMILES): COC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: RZZAEVQHACUOGI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Inhibition of MK 801 binding to NMDA, PCP receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.41, ALogP 3.85, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): CCC1(c2ccc(C)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: LRKSZHPGBHPTGM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT Y181I mutant
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.39, ALogP 4.67, HBA 3, HBD 0, PSA 31.23, QED 0.69
Compound (SMILES): C#CCn1c(=O)c2c(nc(/C=C/c3cccc(OC)c3)n2C)n(CCCO)c1=O
InChIKey: FWLDDFYHEQMIGG-MDZDMXLPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against human adenosine A1 receptor using [3H]-CCPA (95% confidence)
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 394.43, ALogP 1.09, HBA 8, HBD 1, PSA 91.28, QED 0.61
Compound (SMILES): NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: RLAWWYSOJDYHDC-BZSNNMDCSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.5, ALogP 1.24, HBA 5, HBD 4, PSA 132.96, QED 0.38
Compound (SMILES): CCC1(c2cccc(OC)c2)Oc2ccccc2-n2cccc2C1=O
InChIKey: GKVZGXXACNPWOI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT Y188L mutant
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.39, ALogP 4.37, HBA 4, HBD 0, PSA 40.46, QED 0.71
Compound (SMILES): O=C1NCC[C@@]12O[C@@H](n1cnc3c(NCc4cccc(I)c4)ncnc31)[C@H](O)[C@@H]2O
InChIKey: GFHAZFGYXHKHAK-AHMDFLBRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity in membrane of CHO cell stably expressing recombinant human Adenosine A3 receptor in the presence of GTPgammaS using [3H]8-ethyl-4-methyl-2-phenyl-(8R)-4,5,7,8-tetrahydro-1H-imidazo[2,1-i]-purin-5-one as radioligand
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 522.3, ALogP 0.55, HBA 9, HBD 4, PSA 134.42, QED 0.37
Compound (SMILES): CNCC[C@@H](Oc1cccc2ccccc12)c1cccs1
InChIKey: ZEUITGRIYCTCEM-QGZVFWFLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human recombinant SERT expressed in HEK293 cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 297.42, ALogP 4.63, HBA 3, HBD 1, PSA 21.26, QED 0.72
Compound (SMILES): O=C(O)CCCCCCCC(=O)O
InChIKey: BDJRBEYXGGNYIS-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 188.22, ALogP 1.89, HBA 2, HBD 2, PSA 74.6, QED 0.57
Compound (SMILES): CCC1(c2cccc(F)c2)Oc2ccccc2-n2cccc2C1=O
InChIKey: VXUNNQUNCGLNTA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 mutant Reverse transcriptase containing the single amino acid substitution Y181I
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 321.35, ALogP 4.5, HBA 3, HBD 0, PSA 31.23, QED 0.7
Compound (SMILES): COC1Cc2ccccc2C2(CCN(CCCc3ccccc3)CC2)O1
InChIKey: IJKYJDDNDXAREJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Inhibition of MK 801 binding to NMDA, PCP receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.49, ALogP 4.16, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): CCC1(c2cccs2)Oc2ccccc2-n2cccc2C1=O
InChIKey: UWZFTRMFYQUBTO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 mutant Reverse transcriptase containing the single amino acid substitution Y181I
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 309.39, ALogP 4.42, HBA 4, HBD 0, PSA 31.23, QED 0.7
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3cccc(Cl)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: NWAXVCISHHAARQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-SCH- 58261 from Adenosine A2A receptor in rat striatal membranes
Measurement: Ki = 2799 nM (pChEMBL 5.550000190734863)
Descriptors: MW 422.84, ALogP 4.05, HBA 8, HBD 2, PSA 115.17, QED 0.45
Compound (SMILES): Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: KWNNEOHJLFPMKY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of specific [3H]-SCH- 58261 binding at human Adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 359.39, ALogP 2.95, HBA 8, HBD 1, PSA 100.06, QED 0.52