lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1N(CCCC(F)(F)C(F)(F)F)CCN1c1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1
InChIKey: VLYNHVNIQQTBRB-SANMLTNESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human Beta-2 adrenergic receptor expressed in CHO cells, using [125I]iodocyanopindolol
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 641.66, ALogP 4.97, HBA 6, HBD 3, PSA 114.87, QED 0.17
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 non-phosphorylated ABL1 (S229 to K512 residues) expressed in mammalian expression system by Kinomescan method
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 370.41, ALogP 4.02, HBA 7, HBD 1, PSA 71.07, QED 0.67
Compound (SMILES): Cc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(=O)O
InChIKey: JTVWJXUGGJTGDA-IBGZPJMESA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 505.79, ALogP 5.63, HBA 3, HBD 3, PSA 95.5, QED 0.39
Compound (SMILES): Cc1c(F)c(Oc2cccc(Nc3ccccc3)c2)nc(Oc2cccc(C(=N)N)c2)c1F
InChIKey: IXHICQQVOWCMCZ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory constant against bovine trypsin for general specificity against serine proteases
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 446.46, ALogP 6.28, HBA 5, HBD 3, PSA 93.25, QED 0.23
Compound (SMILES): O=C1Oc2ccccc2C(O)C1Cc1c(O)oc2ccccc2c1=O
InChIKey: OCFKRQNGSJRUCD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.31, ALogP 2.31, HBA 6, HBD 2, PSA 96.97, QED 0.55
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: Binding affinity to wild-type human partial length GAK (G13 to Y338 residues) expressed in bacterial expression system by Kinomescan method
Measurement: Kd = 10 nM (pChEMBL 8)
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: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
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), Mycobacterium avium
UniProt: O30463
Assay: Concentration required to inhibit the Mycobacterium avium Dihydrofolate reductase by 50% was determined; Range: 0.55-1.0
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
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: Gamma-aminobutyric acid receptor subunit alpha-4/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Agonist activity at recombinant human GABA-A alpha4beta2gamma2S 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 = 1300 nM (pChEMBL 5.889999866485596)
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: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory potency was measured against bovine trypsin.
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 436.42, ALogP 3.06, HBA 7, HBD 4, PSA 159.06, QED 0.32
Compound (SMILES): COc1cc(Oc2nc(Oc3cccc(C(=O)N(C)C)c3)c(F)c(C)c2F)c(O)c(C(=N)N)c1
InChIKey: DVCJENRAUPKDNO-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory constant against bovine trypsin for general specificity against serine proteases
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 472.45, ALogP 3.95, HBA 7, HBD 3, PSA 130.99, QED 0.35
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=O)N(C)C)c2)nc(Oc2cccc(C(=N)N)c2O)c1F
InChIKey: FIOMLSVBCKMWIA-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory constant against bovine trypsin for general specificity against serine proteases
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 442.42, ALogP 3.94, HBA 6, HBD 3, PSA 121.76, QED 0.39
Compound (SMILES): c1ccc2c(c1)Cc1ccccc1N1OC(CN3CCCC3)CC21
InChIKey: SHNQYDFOONPSKV-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 = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 320.44, ALogP 3.94, HBA 3, HBD 0, PSA 15.71, QED 0.83
Compound (SMILES): CN(C)C(=O)c1cccc(Oc2cc(C(=O)O)cc(Oc3cccc(C(=N)N)c3)n2)c1
InChIKey: CLSSHVGPNXYUIX-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory constant against bovine trypsin for general specificity against serine proteases
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 420.43, ALogP 3.35, HBA 6, HBD 3, PSA 138.83, QED 0.39
Compound (SMILES): N=C(N)c1cccc(Oc2cc(C(=O)O)cc(Oc3cc(C(=N)N)ccc3O)n2)c1
InChIKey: IYERDLCMUABISR-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory constant against bovine trypsin for general specificity against serine proteases
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 407.39, ALogP 2.64, HBA 7, HBD 6, PSA 188.62, QED 0.25
Compound (SMILES): O=c1c(C(c2ccccc2)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12
InChIKey: NKESJWREPJJVKK-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 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 412.4, ALogP 4.49, HBA 6, HBD 2, PSA 100.88, QED 0.45
Compound (SMILES): CN(C)C(=O)C1CC2c3ccccc3Cc3ccccc3N2O1
InChIKey: CIIWLVZNBDXUIV-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 308.38, ALogP 2.93, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): c1ccc2c(c1)Cc1ccccc1N1OC(CN3CCOCC3)CC21
InChIKey: XCCCRVPCDJNFIY-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 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 336.44, ALogP 3.17, HBA 4, HBD 0, PSA 24.94, QED 0.84
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 = 23000 nM (pChEMBL 4.639999866485596)
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 = 75000 nM (pChEMBL 4.119999885559082)
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/2A 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): O=C(c1ccc(Cl)cc1)c1c(O)c2ccccc2oc1=O
InChIKey: IVGQWQSHAJWMKL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.7, ALogP 3.38, HBA 4, HBD 1, PSA 67.51, QED 0.58
Compound (SMILES): NC(=O)[C@H]1C[C@]2(NC(=O)NC2=O)c2cc(F)ccc2O1
InChIKey: WAAPEIZFCHNLKK-PELKAZGASA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Sus scrofa
UniProt: P50578
Assay: Inhibitory concentration against porcine ALR1 Aldehyde reductase using DL-glyceraldehyde
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 279.23, ALogP -0.5, HBA 4, HBD 3, PSA 110.52, QED 0.6
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 agonist activity, concentration which gave 50% increase in the response to electrically-stimulated myenteric plexus and longitudinal muscle of the guinea pig ileum
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 311.81, ALogP 2.15, HBA 4, HBD 2, PSA 67.59, QED 0.82
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=O)N(C)C)c2)nc(Oc2cc(C(=N)N)cc(O)c2O)c1F
InChIKey: JDTMICVYIGEKMI-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory constant against bovine trypsin for general specificity against serine proteases
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 458.42, ALogP 3.65, HBA 7, HBD 4, PSA 141.99, QED 0.25
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), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lenses ALR2 by spectrophotometry
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 279.23, ALogP -0.5, HBA 4, HBD 3, PSA 110.52, QED 0.6
Compound (SMILES): O=C1C(=O)c2ccccc2C(O)=C1Sc1ccccc1
InChIKey: GVWFPVOPAZNSSL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.32, ALogP 3.47, HBA 4, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): COc1cc(C(=N)N)cc(Oc2nc(Oc3cccc(C(=O)N(C)C)c3)c(F)c(C)c2F)c1OC
InChIKey: YCGYRXIXTWNRIN-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory constant against bovine trypsin for general specificity against serine proteases
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 486.48, ALogP 4.26, HBA 7, HBD 2, PSA 119.99, QED 0.36
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2cccc(C(O)C(=O)N(C)C)c2)c1F
InChIKey: JEHQZGZYUDYFOG-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory constant against bovine trypsin for general specificity against serine proteases
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 456.45, ALogP 3.66, HBA 6, HBD 3, PSA 121.76, QED 0.37
Compound (SMILES): Nc1ncnc2c1ncn2C=C=CCO
InChIKey: TYQIYCWCVLIXPH-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 203.21, ALogP 0.03, HBA 6, HBD 2, PSA 89.85, QED 0.67
Compound (SMILES): CN1C2CC[C@@H]1C[C@H](OC(=O)c1ccccc1)[C@@H]2C(=O)OCCCc1ccccc1
InChIKey: LLAHJYBITWOMNU-FJPMACBPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to Serotonin transporter
Measurement: IC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 407.51, ALogP 3.87, HBA 5, HBD 0, PSA 55.84, QED 0.52
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 = 54000 nM (pChEMBL 4.269999980926514)
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 = 12000 nM (pChEMBL 4.920000076293945)
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 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 426.42, ALogP 4.49, HBA 6, HBD 2, PSA 100.88, QED 0.44
Compound (SMILES): CCN(CC)c1cccc(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)c(C)c2F)c1
InChIKey: QLNHHOTXGCZZGM-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory constant against bovine trypsin for general specificity against serine proteases
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 426.47, ALogP 5.38, HBA 5, HBD 2, PSA 84.46, QED 0.37
Compound (SMILES): CCNc1cccc(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)c(C)c2F)c1
InChIKey: NXMALBNTNMNMPK-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory constant against bovine trypsin for general specificity against serine proteases
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 398.41, ALogP 4.97, HBA 5, HBD 3, PSA 93.25, QED 0.39
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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 457.39, ALogP 4.4, HBA 8, HBD 2, PSA 144.02, QED 0.3
Compound (SMILES): O=c1c(C(c2cccs2)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12
InChIKey: LRZNSPHQSNTJBS-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 418.43, ALogP 4.55, HBA 7, HBD 2, PSA 100.88, QED 0.45
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2cccc(N3CCOCC3)c2)c1F
InChIKey: MZTGNURABCYXKX-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory constant against bovine trypsin for general specificity against serine proteases
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 440.45, ALogP 4.37, HBA 6, HBD 2, PSA 93.69, QED 0.44
Compound (SMILES): C[C@H](c1ccccc1)n1c2ccccc2c2c(N)nc(-c3ccccc3)nc21
InChIKey: VBCKEAQWAHLODG-MRXNPFEDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity at bovine Adenosine A1 receptor.
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
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 (SINGLE PROTEIN), Prunus avium
UniProt: Q43014
Assay: Inhibitory activity towards Beta-Glucosidase from Almond
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): COc1ccc(C(=N)N)cc1Oc1nc(Oc2cccc(C(=O)N(C)C)c2)c(F)c(C)c1F
InChIKey: YFRQQLMNZPPWOI-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory potency was measured against bovine trypsin.
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 456.45, ALogP 4.25, HBA 6, HBD 2, PSA 110.76, QED 0.41
Compound (SMILES): Cc1c(F)c(Oc2cccc(NC(N)=O)c2)nc(Oc2cccc(C(=N)N)c2)c1F
InChIKey: AXFIMABPUCRVMM-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory constant against bovine trypsin for general specificity against serine proteases
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 413.38, ALogP 4.03, HBA 5, HBD 4, PSA 136.34, QED 0.36
Compound (SMILES): Cc1c(F)c(Oc2cccc(CC(N)=O)c2)nc(Oc2cccc(C(=N)N)c2)c1F
InChIKey: FCOKYNRRXWKDSQ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory constant against bovine trypsin for general specificity against serine proteases
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 412.4, ALogP 3.56, HBA 5, HBD 3, PSA 124.31, QED 0.4
Compound (SMILES): Cc1c(F)c(Oc2cccc(CC(=O)N(C)C)c2)nc(Oc2cccc(C(=N)N)c2)c1F
InChIKey: CYGDYBYYBCFUFR-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory constant against bovine trypsin for general specificity against serine proteases
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 440.45, ALogP 4.17, HBA 5, HBD 2, PSA 101.53, QED 0.42
Compound (SMILES): OC1CNC(CNCc2ccccc2)C1O
InChIKey: SXQQUIDMNYCBEU-UHFFFAOYSA-N
Target: Alpha-mannosidase (SINGLE PROTEIN), Glycine max
UniProt: Q9SEH8
Assay: Inhibitory activity towards Alpha-mannosidase from Almond
Measurement: Ki = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 222.29, ALogP -0.53, HBA 4, HBD 4, PSA 64.52, QED 0.55
Compound (SMILES): N=C(N)N1CCCC(C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccccc3)C(=O)[C@H]2Cc2ccccc2Cl)C(=O)c2nccs2)C1
InChIKey: CTVGDUDNNKYLJB-SCXVOSTRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 678.26, ALogP 3.37, HBA 7, HBD 3, PSA 152.79, QED 0.14
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: ZRCNTFMWQUJZCU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: The concentration required to inhibit [3H]spiperone binding to dopamine receptor D2 in rat brain membranes (in vitro)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 439.56, ALogP 4.09, HBA 4, HBD 0, PSA 43.86, QED 0.54
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=O)N(C)C)c2)nc(Oc2cc(C(=N)N)ccc2O)c1F
InChIKey: PLQZURZWZWZNAM-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory potency was measured against bovine trypsin.
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
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 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 426.42, ALogP 4.49, HBA 6, HBD 2, PSA 100.88, QED 0.44
Compound (SMILES): O=C1C(=Cc2ccc(O)c(O)c2)C(=O)c2ccccc21
InChIKey: HNKTYJVAICSKHB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Compound concentration required to reduce HIV-1 Integrase 3'-processing activity by 50%
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 266.25, ALogP 2.56, HBA 4, HBD 2, PSA 74.6, QED 0.47
Compound (SMILES): Cc1c(F)c(Oc2cccc(CN)c2)nc(Oc2cccc(C(=N)N)c2)c1F
InChIKey: GJHKKJHVSXUANP-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory constant against bovine trypsin for general specificity against serine proteases
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 384.39, ALogP 4, HBA 5, HBD 3, PSA 107.24, 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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 693.87, ALogP 3.87, HBA 7, HBD 3, PSA 152.79, QED 0.11
Compound (SMILES): Cc1c(F)c(Oc2cccc(N(C)C)c2)nc(Oc2cc(C(=N)N)ccc2NS(C)(=O)=O)c1F
InChIKey: ZUWOHLACCFNSLD-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory constant against bovine trypsin for general specificity against serine proteases
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 491.52, ALogP 3.97, HBA 7, HBD 3, PSA 130.63, QED 0.32
Compound (SMILES): Cc1c(F)c(Oc2cccc(N(C)C)c2)nc(Oc2cc(C(=N)N)ccc2N)c1F
InChIKey: NKBHNRUEAAWSDM-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory constant against bovine trypsin for general specificity against serine proteases
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 413.43, ALogP 4.19, HBA 6, HBD 3, PSA 110.48, QED 0.32
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 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 518.52, ALogP 6.07, HBA 7, HBD 2, PSA 110.11, QED 0.28
Compound (SMILES): COc1c(O)cc(C(=N)N)cc1Oc1nc(Oc2cccc(C(=O)N(C)C)c2)c(F)c(C)c1F
InChIKey: ONOANIQOXJFWMK-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory constant against bovine trypsin for general specificity against serine proteases
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 472.45, ALogP 3.95, HBA 7, HBD 3, PSA 130.99, QED 0.35
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 = 16000 nM (pChEMBL 4.800000190734863)
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 = 1000 nM (pChEMBL 6)
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 A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity against influenza A neuraminidase from influenza A/PR/8/34 (H1N1).
Measurement: IC50 = 1 nM (pChEMBL 9)
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: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 16.03 nM (pChEMBL 7.789999961853027)
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: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: The compound was tested for inhibition of Chymotrypsinogen with a pre-incubation time of 15 min
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 564.68, ALogP 4.41, HBA 7, HBD 1, PSA 100.65, QED 0.45
Compound (SMILES): CC(=O)CN1C(=O)c2ccccc2S1(=O)=O
InChIKey: FIKYUYWVOVLHRS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 239.25, ALogP 0.42, HBA 4, HBD 0, PSA 71.52, QED 0.75
Compound (SMILES): O=C1C=C(Nc2ccccc2)C(=O)c2ccccc21
InChIKey: OPECBHGHSFBITB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17.8 nM (pChEMBL 7.75)
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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity for human glucocorticoid receptor
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: In vitro binding affinity against rat neuropeptide Y2 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: In vitro binding affinity against rat neuropeptide Y2 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), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity against Mycobacterium avium complex dihydrofolate reductase (MAC DHFR)
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 314.78, ALogP 2.76, HBA 6, HBD 3, PSA 102.74, QED 0.69
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CC=C(c2noc3cc(F)ccc23)CC1
InChIKey: LIWHOEWNGHFGGB-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 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 421.47, ALogP 3.86, HBA 5, HBD 1, PSA 81.59, QED 0.68
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: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Binding affinity for human pancreatic Chymotrypsinogen
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
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 B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: Inhibition of Gamma-aminobutyric acid type B receptor of rat cortex
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Compound was tested for its potency against 5-hydroxytryptamine 1A receptor in rat frontal cortex membranes (experiment 2)
Measurement: Kd = 0.6761 nM (pChEMBL 9.170000076293945)
Descriptors: MW 421.5, ALogP 2.66, HBA 6, HBD 0, PSA 62.32, QED 0.53
Compound (SMILES): Cn1nc(C2=CCN(CCC3OCCc4cc(C(N)=O)ccc43)CC2)c2ccc(F)cc21
InChIKey: MWMKLQFOQVUILF-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 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 434.52, ALogP 3.6, HBA 5, HBD 1, PSA 73.38, QED 0.67
Compound (SMILES): CN1Cc2ccccc2[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: WRNKIDLXXXIELU-IEBWSBKVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 274.37, ALogP 3.67, HBA 1, HBD 1, PSA 19.03, QED 0.66
Compound (SMILES): O=C1C=CC(=O)c2ncccc21
InChIKey: NVJSPQCVDHGYRE-UHFFFAOYSA-N
Target: Protein S100-A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P26447
Assay: Binding affinity to S100A4 (unknown origin) assessed as inhibition of S100A4/myosin-2A interaction using fluorescein-tagged myosin-2A peptide (1908 to 1923 residues) by fluorescence polarization assay
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 159.14, ALogP 1.02, HBA 3, HBD 0, PSA 47.03, QED 0.57
Compound (SMILES): Cc1c(CNc2ccc(Cl)c(Cl)c2)cnc2nc(N)nc(N)c12
InChIKey: DCPBQWMARMWVCT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
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: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  6080 nM (pChEMBL 5.216000080108643)
Descriptors: MW 317.35, ALogP 1.15, HBA 8, HBD 4, PSA 159.01, QED 0.46
Compound (SMILES): C[C@H]1CC(c2c[nH]c3cc(F)ccc23)CCN1CCC1OCCc2cc(C(N)=O)ccc21
InChIKey: ZEJSMIRALRRUAZ-YSIXZZNSSA-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 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 435.54, ALogP 4.68, HBA 3, HBD 2, PSA 71.35, QED 0.61
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CCN(c2c[nH]c3cc(F)ccc23)CC1
InChIKey: DPSICFWUAYTGRW-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 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 422.5, ALogP 3.23, HBA 4, HBD 2, PSA 74.59, QED 0.66
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CCC(c2c[nH]c3cc(F)ccc23)C1
InChIKey: ASDKFOKSFQKONG-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 407.49, ALogP 3.9, HBA 3, HBD 2, PSA 71.35, QED 0.67
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CCC(c2c[nH]c3cc(F)ccc23)CC1
InChIKey: NCCVKLHAWCZIET-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 421.52, ALogP 4.29, HBA 3, HBD 2, PSA 71.35, QED 0.65
Compound (SMILES): N#Cc1cccc2c(C3=CCN(CCC4OCCc5cc(C(N)=O)ccc54)CC3)c[nH]c12
InChIKey: PPSMJBTUSUDLMF-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 426.52, ALogP 3.93, HBA 4, HBD 2, PSA 95.14, QED 0.65
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 1000 nM ATP
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 395.42, ALogP 3.89, HBA 8, HBD 1, PSA 94.86, QED 0.64
Compound (SMILES): CCOc1ccc(/C=C/C(=O)OC)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1c(F)cccc1Cl)C(C)C
InChIKey: BBHZJDWNUYJWFP-FSJABKHUSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration of compound against caspase-3
Measurement: IC50 = 7.95 nM (pChEMBL 8.100000381469727)
Descriptors: MW 651.15, ALogP 4.21, HBA 8, HBD 3, PSA 148.1, QED 0.17
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CC=C(c2c[nH]c3ccc(F)cc23)CC1
InChIKey: ILKQRUVBTOCMJS-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 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 419.5, ALogP 4.2, HBA 3, HBD 2, PSA 71.35, QED 0.65
Compound (SMILES): O=C(NCCO)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIKey: VPPVTAXVSCINNS-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 331.35, ALogP 0.79, HBA 5, HBD 2, PSA 100.54, QED 0.74
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CC=C(c2[nH]nc3cc(F)ccc23)CC1
InChIKey: NPKCLZQNGLZUCO-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 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 420.49, ALogP 3.59, HBA 4, HBD 2, PSA 84.24, QED 0.66
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CC=C(c2coc3cc(F)ccc23)CC1
InChIKey: URMWJMIKSZNNLQ-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 420.48, ALogP 4.46, HBA 4, HBD 1, PSA 68.7, QED 0.66
Compound (SMILES): Cn1cc(C2=CCN(CCC3OCCc4cc(C(N)=O)ccc43)CC2)c2ccc(F)cc21
InChIKey: HMBHJNCGAIXIKJ-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 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 433.53, ALogP 4.21, HBA 4, HBD 1, PSA 60.49, QED 0.66
Compound (SMILES): COc1ccc2[nH]cc(C3=CCN(CCC4OCCc5cc(C(N)=O)ccc54)CC3)c2c1
InChIKey: SPGZQVBCFBJOGF-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 431.54, ALogP 4.07, HBA 4, HBD 2, PSA 80.58, QED 0.62
Compound (SMILES): CCOc1ccc(Cc2nc3cc([N+](=O)[O-])ccc3n2CCN(CC)CC)cc1
InChIKey: PXDBZSCGSQSKST-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAGO binding to rat brain membrane Opioid receptor mu 1
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
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: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 250.26, ALogP 2.46, HBA 4, HBD 1, PSA 59.06, QED 0.89
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CC=C(c2c[nH]c3c(F)cccc23)CC1
InChIKey: PNTQCYZWFHYKJG-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 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 419.5, ALogP 4.2, HBA 3, HBD 2, PSA 71.35, QED 0.65
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CC=C(c2c[nH]c3cc(C(F)(F)F)ccc23)CC1
InChIKey: ULBUUAFUKXEBCK-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 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 469.51, ALogP 5.08, HBA 3, HBD 2, PSA 71.35, QED 0.55
Compound (SMILES): O=C(O)CCc1c(SSc2[nH]c3ccccc3c2CCC(=O)O)[nH]c2ccccc12
InChIKey: WKVZBEWEEYDDMO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration of the against pp60v-src tyrosine kinase obtained from v-src baculovirus-infected insect cells
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 440.55, ALogP 5.48, HBA 4, HBD 4, PSA 106.18, QED 0.26
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1
InChIKey: AKHJHGFAKBSNDF-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii was evaluated using 90 uM dihydrofolic acid as substrate
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 364.41, ALogP 3.39, HBA 7, HBD 3, PSA 132.99, QED 0.45
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 receptor in human prostate tissue preparations
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
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: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards human 5-hydroxytryptamine 1B receptor in L-M(tk-) cells using [3H]GR-125743 as radioligand
Measurement: Ki = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 419.5, ALogP 4.2, HBA 3, HBD 2, PSA 71.35, QED 0.65
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CC=C(c2ccc3cc(F)ccc3c2)CC1
InChIKey: OKKGMDDMZPMRPO-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 = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 430.52, ALogP 4.87, HBA 3, HBD 1, PSA 55.56, QED 0.63
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CC=C(c2cccc3ccc(F)cc23)CC1
InChIKey: XZGSTXKWHGPPEV-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 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 430.52, ALogP 4.87, HBA 3, HBD 1, PSA 55.56, QED 0.63
Compound (SMILES): O=C(N[C@H](CSCc1ccccc1)C(=O)O)[C@@H](CS)Cc1ccccc1
InChIKey: QHBXTFDXKVCACS-QZTJIDSGSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Tested in vitro for its inhibitory activity against angiotensin converting enzyme
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 389.54, ALogP 3.28, HBA 4, HBD 3, PSA 66.4, QED 0.55
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CCC(c2cccc3ccccc23)CC1
InChIKey: HRZOOXCBXLHFRO-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 414.55, ALogP 4.82, HBA 3, HBD 1, PSA 55.56, QED 0.65
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CC=C(c2cccc3ccccc23)CC1
InChIKey: JNYHVVZVSHDECL-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 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 412.53, ALogP 4.73, HBA 3, HBD 1, PSA 55.56, QED 0.66
Compound (SMILES): CN(C)CC1(C)CC2c3ccccc3Cc3ccccc3N2O1
InChIKey: CQGTWGRGLDAJSE-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 = 57.54 nM (pChEMBL 7.239999771118164)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
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 = 5000 nM (pChEMBL 5.300000190734863)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Compound concentration that causes 50 % inhibition of binding of specific radioligand to human CCR1 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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat using [3H]raclopride as radioligand
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
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 for displacement of [3H]spiperone to human dopamine D2 (hD2) receptors stably expressed in CHO cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human cloned Dopamine receptor D2L
Measurement: IC50 = 870.96 nM (pChEMBL 6.059999942779541)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
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), Cavia porcellus
UniProt: O70528
Assay: 5-hydroxytryptamine 4 receptor agonist activity, concentration which gave 50% increase in the response to electrically-stimulated myenteric plexus and longitudinal muscle of the guinea pig ileum
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 326.82, ALogP 2.96, HBA 5, HBD 1, PSA 64.79, QED 0.49