lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNc1n[nH]c2cc(-c3cncc(Cl)c3N3CCC4(CCNC4=O)CC3)ccc12
InChIKey: UWTMXZFDTBHJPH-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Binding affinity to human CDK19 (1 to 502 amino acid residues)/Cyclin C (1 to 283 amino acid residues) by reporter displacement assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 410.91, ALogP 3.43, HBA 5, HBD 3, PSA 85.94, QED 0.62
Compound (SMILES): Cn1ncc2cc(-c3cnc(N)c(Cl)c3N3CCC4(CCNC4=O)CC3)ccc21
InChIKey: VPJXPDLMACOGIZ-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Binding affinity to human CDK19 (1 to 502 amino acid residues)/Cyclin C (1 to 283 amino acid residues) by reporter displacement assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 410.91, ALogP 2.98, HBA 6, HBD 2, PSA 89.07, QED 0.68
Compound (SMILES): N#C[C@@H]1C[C@H]1c1c(C(F)(F)F)sc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n12
InChIKey: FTIBNGABJNFFAI-POYBYMJQSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 467.78, ALogP 4.32, HBA 7, HBD 0, PSA 75.98, QED 0.54
Compound (SMILES): CSc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIKey: HTAKHWSTLRAMBL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production by cell-based assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 443.36, ALogP 5.77, HBA 6, HBD 1, PSA 59.81, QED 0.41
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(N3CCN(c4ccc(F)cc4)CC3)nc21
InChIKey: WDVRPYJWVDZCIB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production by cell-based assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 484.36, ALogP 4.77, HBA 6, HBD 0, PSA 54.26, QED 0.42
Compound (SMILES): CSc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIKey: HTAKHWSTLRAMBL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production by cell-based assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 443.36, ALogP 5.77, HBA 6, HBD 1, PSA 59.81, QED 0.41
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(N3CCN(c4ccc(F)cc4)CC3)nc21
InChIKey: WDVRPYJWVDZCIB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production by cell-based assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 484.36, ALogP 4.77, HBA 6, HBD 0, PSA 54.26, QED 0.42
Compound (SMILES): CSc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIKey: HTAKHWSTLRAMBL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production by cell-based assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 443.36, ALogP 5.77, HBA 6, HBD 1, PSA 59.81, QED 0.41
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(N3CCN(c4ccc(F)cc4)CC3)nc21
InChIKey: WDVRPYJWVDZCIB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production by cell-based assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 484.36, ALogP 4.77, HBA 6, HBD 0, PSA 54.26, QED 0.42
Compound (SMILES): CSc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIKey: HTAKHWSTLRAMBL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production by cell-based assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 443.36, ALogP 5.77, HBA 6, HBD 1, PSA 59.81, QED 0.41
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(N3CCN(c4ccc(F)cc4)CC3)nc21
InChIKey: WDVRPYJWVDZCIB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production by cell-based assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 484.36, ALogP 4.77, HBA 6, HBD 0, PSA 54.26, QED 0.42
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1cccc(CNC(=O)c2cccc(-c3ccccc3)c2)c1
InChIKey: ZTMKXWQYPQYCSC-ISLYRVAYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of human recombinant His-tagged SENP1 (419 to 644 residues) expressed in Escherichia coli BL21 (DE3) using RanGAP-SUMO as substrate incubated for 10 mins prior to substrate addition followed by further 25 mins incubation by krypton dye based fluorescence imaging method
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 432.52, ALogP 5.94, HBA 2, HBD 2, PSA 58.2, QED 0.36
Compound (SMILES): N[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1
InChIKey: WZANXVXLOKIMAM-SSDOTTSWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor transfected in HEK293 cells measured after 60 mins by liquid scintillation counter
Measurement: Ki = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 189.22, ALogP 0.21, HBA 3, HBD 2, PSA 63.81, QED 0.62
Compound (SMILES): CCCN[C@@H]1Cc2cccc3c2n(c(=O)n3CCC)C1
InChIKey: FHJKGVBVLIXGIQ-CYBMUJFWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor transfected in HEK293 cells measured after 60 mins by liquid scintillation counter
Measurement: Ki = 47.9 nM (pChEMBL 7.320000171661377)
Descriptors: MW 273.38, ALogP 2.14, HBA 4, HBD 1, PSA 38.96, QED 0.91
Compound (SMILES): CCCN(C)[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1
InChIKey: SLXIGTACOFFTMI-LLVKDONJSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor transfected in HEK293 cells measured after 60 mins by liquid scintillation counter
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 245.33, ALogP 1.6, HBA 3, HBD 1, PSA 41.03, QED 0.89
Compound (SMILES): CCCN(CCC)[C@@H]1Cc2cccc3c2n(c(=O)n3CCC)C1
InChIKey: FOWVILAPRCJMGP-MRXNPFEDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor transfected in HEK293 cells measured after 60 mins by liquid scintillation counter
Measurement: Ki = 6.05 nM (pChEMBL 8.220000267028809)
Descriptors: MW 315.46, ALogP 3.26, HBA 4, HBD 0, PSA 30.17, QED 0.78
Compound (SMILES): CCCn1c(=O)n2c3c(cccc31)C[C@@H](NC)C2
InChIKey: SOUMZFCXQXUPKF-LLVKDONJSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor transfected in HEK293 cells measured after 60 mins by liquid scintillation counter
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 245.33, ALogP 1.36, HBA 4, HBD 1, PSA 38.96, QED 0.89
Compound (SMILES): CCCCn1c(=O)n2c3c(cccc31)C[C@@H](NC)C2
InChIKey: OCDNUTCRNXSKHR-GFCCVEGCSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor transfected in HEK293 cells measured after 60 mins by liquid scintillation counter
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 259.35, ALogP 1.75, HBA 4, HBD 1, PSA 38.96, QED 0.91
Compound (SMILES): CN(CCCCNC(=O)c1cc2ccccc2o1)[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1
InChIKey: FGHOMVBEDZJTLR-GOSISDBHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor transfected in HEK293 cells measured after 60 mins by liquid scintillation counter
Measurement: Ki = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 418.5, ALogP 3.14, HBA 5, HBD 2, PSA 83.27, QED 0.45
Compound (SMILES): CN(CCCCNC(=O)c1cc2ccccc2[nH]1)[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1
InChIKey: XRUUSJMEKAKGQU-GOSISDBHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor transfected in HEK293 cells measured after 60 mins by liquid scintillation counter
Measurement: Ki = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 417.51, ALogP 2.88, HBA 4, HBD 3, PSA 85.92, QED 0.4
Compound (SMILES): CN(CCCCNC(=O)c1ccc2c(c1)Cc1ccccc1-2)[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1
InChIKey: OJVDNCHTCHUSCE-HSZRJFAPSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor transfected in HEK293 cells measured after 60 mins by liquid scintillation counter
Measurement: Ki = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 466.59, ALogP 3.97, HBA 4, HBD 2, PSA 70.13, QED 0.36
Compound (SMILES): COc1cc(C(=O)NCCO)ccc1-c1cc(C(F)(F)F)cc2[nH]ncc12
InChIKey: MQBAPASGXUTVKD-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in HUVEC assessed as accumulation of N-Met-14-3-3gamma after 24 hrs by Western blot method
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 379.34, ALogP 2.98, HBA 4, HBD 3, PSA 87.24, QED 0.64
Compound (SMILES): O=C(NCCO)c1ccc(-c2cc(C(F)(F)F)cc3[nH]ncc23)c(F)c1
InChIKey: KVBBKLNPTAGDQO-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in HUVEC assessed as accumulation of N-Met-14-3-3gamma after 24 hrs by Western blot method
Measurement: EC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 367.3, ALogP 3.11, HBA 3, HBD 3, PSA 78.01, QED 0.62
Compound (SMILES): Cc1cc(C(=O)NCCO)ccc1-c1cc(C(F)(F)F)cc2[nH]ncc12
InChIKey: ZXWANJABEMQGRP-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in HUVEC assessed as accumulation of N-Met-14-3-3gamma after 24 hrs by Western blot method
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 363.34, ALogP 3.28, HBA 3, HBD 3, PSA 78.01, QED 0.67
Compound (SMILES): Cc1cc(C(=O)NCCO)ncc1-c1cc(C(F)(F)F)cc2[nH]ncc12
InChIKey: ZIWPWJYKIWRJHS-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in HUVEC assessed as accumulation of N-Met-14-3-3gamma after 24 hrs by Western blot method
Measurement: EC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 364.33, ALogP 2.67, HBA 4, HBD 3, PSA 90.9, QED 0.66
Compound (SMILES): Cc1nc(N2CC[C@H](O)C2)ccc1-c1cc(C(F)(F)F)cc2[nH]ncc12
InChIKey: PWRMQUDNGXLDFA-LBPRGKRZSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in HUVEC assessed as accumulation of N-Met-14-3-3gamma after 24 hrs by Western blot method
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 362.36, ALogP 3.52, HBA 4, HBD 2, PSA 65.04, QED 0.73
Compound (SMILES): Cc1nc(N2CC[C@@H](O)C2)ncc1-c1cc(C(F)(F)F)cc2[nH]ncc12
InChIKey: BNTAEJNPQLMGDJ-LLVKDONJSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in HUVEC assessed as accumulation of N-Met-14-3-3gamma after 24 hrs by Western blot method
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 363.34, ALogP 2.92, HBA 5, HBD 2, PSA 77.93, QED 0.73
Compound (SMILES): Cc1nc(N2CC[C@H](O)C2)ncc1-c1cc(C(F)(F)F)cc2[nH]ncc12
InChIKey: BNTAEJNPQLMGDJ-NSHDSACASA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in HUVEC assessed as accumulation of N-Met-14-3-3gamma after 24 hrs by Western blot method
Measurement: EC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 363.34, ALogP 2.92, HBA 5, HBD 2, PSA 77.93, QED 0.73
Compound (SMILES): C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: VUWMDLRKEQUSPZ-CQOGJGKDSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Binding affinity to Pseudomonas aeruginosa LecB assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 178.18, ALogP -2.15, HBA 5, HBD 4, PSA 90.15, QED 0.37
Compound (SMILES): CO[C@H]1O[C@H]([C@@H](O)CNS(=O)(=O)c2c(C)cc(C)cc2C)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: PYUNBLYZSIWBJL-HPEALNBZSA-N
Target: PA-I galactophilic lectin (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q05097
Assay: Inhibition of Pseudomonas aeruginosa LecB
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 405.47, ALogP -1.29, HBA 8, HBD 5, PSA 145.55, QED 0.39
Compound (SMILES): COc1cccc(CN(CCN(CCN(C)C)Cc2ccccc2)Cc2ccccc2)c1
InChIKey: FYVQZLVECMCTTK-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of full length recombinant human CaMKK2 expressed in insect Sf21 cells in presence of 2 uM CaM/[gamma32P]ATP by liquid scintillation counting analysis
Measurement: IC50 = 40400 nM (pChEMBL 4.389999866485596)
Descriptors: MW 431.62, ALogP 4.76, HBA 4, HBD 0, PSA 18.95, QED 0.39
Compound (SMILES): COC(=O)[C@H]1CC(c2ccc(O)cc2)=NO1
InChIKey: PWHRJNBVHWTIRA-SNVBAGLBSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Binding affinity to human MIF by fluorescence polarization assay
Measurement: Kd = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 221.21, ALogP 1.06, HBA 5, HBD 1, PSA 68.12, QED 0.76
Compound (SMILES): Oc1cc2c(cc1C(c1ccc(C(F)(F)F)cc1)N1CCOCC1)OCO2
InChIKey: AWQPMEGCCWPTRI-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Covalent inhibition of recombinant human MIF tautomerase activity expressed in Escherichia coli using 4-hydroxyphenyl pyruvic acid as substrate assessed as borate-enol complex formation incubated for 30 mins followed substrate addition by microplate reader
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 381.35, ALogP 3.56, HBA 5, HBD 1, PSA 51.16, QED 0.88
Compound (SMILES): COCCOc1ccc2nc(-c3cn(-c4ccc(O)cc4)nn3)ccc2c1
InChIKey: RDMXBXKUWXFIGH-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of recombinant human MIF expressed in Escherichia coli using HPP as substrate preincubated for 30 mins followed by substrate addition
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 362.39, ALogP 3.21, HBA 7, HBD 1, PSA 82.29, QED 0.53
Compound (SMILES): Oc1ccc(-n2cc(-c3ccc4cc(OCCOCCN5CCOCC5)ccc4n3)nn2)cc1
InChIKey: JMNUGDRNHVJVLV-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of recombinant human MIF tautomerase activity assessed as decrease in formation of borate complex of enol product using 4-HPP as substrate incubated for 20 mins by fluorescence polarization method
Measurement: Kd = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 461.52, ALogP 2.92, HBA 9, HBD 1, PSA 94.76, QED 0.38
Compound (SMILES): Cc1ccccc1N1CCN(CCCCNC(=O)Oc2cccc3ccccc23)CC1.Cl
InChIKey: RNBFGBOJPIEKSK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor short isoform transfected in HEK293 cells measured for 10 mins by spectroscopic analysis
Measurement: EC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 417.55, ALogP 4.84, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)Oc2cccc3ccccc23)CC1
InChIKey: SAVFVEFYMIPDEM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor short isoform transfected in HEK293 cells measured for 10 mins by spectroscopic analysis
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 419.53, ALogP 4.15, HBA 5, HBD 1, PSA 54.04, QED 0.58
Compound (SMILES): Cc1ccccc1N1CCN(CCCNC(=O)Oc2cccc3ccccc23)CC1.Cl
InChIKey: DYHLCADQPGGYMW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor short isoform transfected in HEK293 cells measured for 10 mins by spectroscopic analysis
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 403.53, ALogP 4.45, HBA 4, HBD 1, PSA 44.81, QED 0.62
Compound (SMILES): Cl.O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)Oc1ccc(C(=O)O)c2ccccc12
InChIKey: LPJCPRFQXVCSKU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as cAMP levels using adenylyl cyclase activator NKH 477 incubated for 20 mins measured after 60 mins by HTRF functional assay
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 516.43, ALogP 5.54, HBA 5, HBD 2, PSA 82.11, QED 0.38
Compound (SMILES): Cl.NC(=O)c1ccc(OC(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c2ccccc12
InChIKey: MELPQKYOKCNEFX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor short isoform transfected in HEK293 cells measured for 10 mins by spectroscopic analysis
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 515.44, ALogP 4.94, HBA 5, HBD 2, PSA 87.9, QED 0.42
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)Oc1ccccc1
InChIKey: HAABFBIZZCRWSI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor short isoform transfected in HEK293 cells measured for 10 mins by spectroscopic analysis
Measurement: EC50 = 37.6 nM (pChEMBL 7.420000076293945)
Descriptors: MW 422.36, ALogP 4.68, HBA 4, HBD 1, PSA 44.81, QED 0.66
Compound (SMILES): Cl.O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)Oc1cccc2c1OCCO2
InChIKey: PJXTUEAYKNCWFN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor short isoform transfected in HEK293 cells measured for 10 mins by spectroscopic analysis
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 480.39, ALogP 4.46, HBA 6, HBD 1, PSA 63.27, QED 0.59
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)Oc1cccc2[nH]ccc12
InChIKey: QRRARQIWJKGPKE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor short isoform transfected in HEK293 cells measured for 10 mins by spectroscopic analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.39, ALogP 5.17, HBA 4, HBD 2, PSA 60.6, QED 0.48
Compound (SMILES): Cl.O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)Oc1cccc2[nH]cnc12
InChIKey: WEPKFXLEEGTYON-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor short isoform transfected in HEK293 cells measured for 10 mins by spectroscopic analysis
Measurement: EC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 462.38, ALogP 4.56, HBA 5, HBD 2, PSA 73.49, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](O)[C@H](Cc2ccccc2)n2cc(COC(=O)N[C@H]3Cc4ccccc4[C@H]3O)nn2)cc1
InChIKey: SBBYGVNSLWBXFB-IHZBLBIESA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease after 48 hrs by micro-titer plate assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 649.77, ALogP 3.62, HBA 10, HBD 3, PSA 156.11, QED 0.18
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](O)[C@H](Cc2ccccc2)n2cc(CNC(=O)c3ccc(CNC(=O)OC(C)(C)C)cc3)nn2)cc1
InChIKey: XHKGWTXTLQTTQA-TWJUONSBSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease V82F mutant after 48 hrs by micro-titer plate assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 706.87, ALogP 4.69, HBA 10, HBD 3, PSA 164.98, QED 0.15
Compound (SMILES): Cc1nc2ccccc2n1C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: XTBMGQICBMRHTA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of human recombinant CCR5 encoding an HIV-1-longterminal-repeat-regulated beta-galactosidase reporter gene expressed in human HeLaP4 cells assessed as reduction of interaction with HIV-1 gp160 expressed in CHO cells by cell-cell fusion assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 409.58, ALogP 6.2, HBA 3, HBD 0, PSA 21.06, QED 0.38
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)C(Cc1ccccc1)N(C(=O)OC)[C@H]1CCC(=O)N1)S(=O)(=O)c1cccc2ncsc12
InChIKey: GUJUZLBRSNYDQP-HKXBCVAQSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Binding affinity to HIV1 protease L90M mutant
Measurement: Ki = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 588.75, ALogP 3.61, HBA 8, HBD 2, PSA 129.14, QED 0.33
Compound (SMILES): COC1Oc2ccccc2C(=O)/C1=C\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: FYSHMMQVBJOBQL-GXDHUFHOSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine tissue non-specific alkaline phosphatase preincubated for 3 to 5 mins followed by CDP-star substrate addition measured after 15 mins by luminescence assay
Measurement: Ki = 72900 nM (pChEMBL 4.139999866485596)
Descriptors: MW 360.39, ALogP 1.88, HBA 6, HBD 2, PSA 107.72, QED 0.81
Compound (SMILES): COC1Oc2ccccc2C(=O)/C1=C\Nc1cccc(S(N)(=O)=O)c1
InChIKey: ZLXXFCBZQVBEGW-GXDHUFHOSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat Ecto-5'-nucleotidase transfected in COS7 cells preincubated for 10 mins followed by AMP addition measured after 10 mins
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 360.39, ALogP 1.88, HBA 6, HBD 2, PSA 107.72, QED 0.81
Compound (SMILES): COC1Oc2ccccc2C(=O)/C1=C\Nc1ccccc1S(N)(=O)=O
InChIKey: VGOFKXDIEPLVHO-ZRDIBKRKSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat Ecto-5'-nucleotidase transfected in COS7 cells preincubated for 10 mins followed by AMP addition measured after 10 mins
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 360.39, ALogP 1.88, HBA 6, HBD 2, PSA 107.72, QED 0.81
Compound (SMILES): COC1Oc2ccc(F)cc2C(=O)/C1=C\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: OECZQMOQUOWWLX-NTEUORMPSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine tissue non-specific alkaline phosphatase preincubated for 3 to 5 mins followed by CDP-star substrate addition measured after 15 mins by luminescence assay
Measurement: Ki = 7510 nM (pChEMBL 5.119999885559082)
Descriptors: MW 378.38, ALogP 2.02, HBA 6, HBD 2, PSA 107.72, QED 0.79
Compound (SMILES): COC1Oc2ccc(F)cc2C(=O)/C1=C\Nc1cccc(S(N)(=O)=O)c1
InChIKey: RQVVPIPKLIKWED-NTEUORMPSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine tissue non-specific alkaline phosphatase preincubated for 3 to 5 mins followed by CDP-star substrate addition measured after 15 mins by luminescence assay
Measurement: Ki = 623 nM (pChEMBL 6.210000038146973)
Descriptors: MW 378.38, ALogP 2.02, HBA 6, HBD 2, PSA 107.72, QED 0.79
Compound (SMILES): COC1Oc2ccc(F)cc2C(=O)/C1=C\Nc1ccccc1S(N)(=O)=O
InChIKey: AGNFPBQNEURDON-FMIVXFBMSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine tissue non-specific alkaline phosphatase preincubated for 3 to 5 mins followed by CDP-star substrate addition measured after 15 mins by luminescence assay
Measurement: Ki = 7290 nM (pChEMBL 5.139999866485596)
Descriptors: MW 378.38, ALogP 2.02, HBA 6, HBD 2, PSA 107.72, QED 0.79
Compound (SMILES): COC1Oc2ccc(Cl)cc2C(=O)/C1=C\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: MOSIWAHMPGPLCK-NTEUORMPSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat Ecto-5'-nucleotidase transfected in COS7 cells preincubated for 10 mins followed by AMP addition measured after 10 mins
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 394.84, ALogP 2.53, HBA 6, HBD 2, PSA 107.72, QED 0.77
Compound (SMILES): COC1Oc2ccc(Cl)cc2C(=O)/C1=C\Nc1cccc(S(N)(=O)=O)c1
InChIKey: DLBFXZAEMBXDEC-NTEUORMPSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat Ecto-5'-nucleotidase transfected in COS7 cells preincubated for 10 mins followed by AMP addition measured after 10 mins
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 394.84, ALogP 2.53, HBA 6, HBD 2, PSA 107.72, QED 0.77
Compound (SMILES): COC1Oc2ccc(Cl)cc2C(=O)/C1=C\Nc1ccccc1S(N)(=O)=O
InChIKey: NHZDSMGJVGSQFC-FMIVXFBMSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat Ecto-5'-nucleotidase transfected in COS7 cells preincubated for 10 mins followed by AMP addition measured after 10 mins
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 394.84, ALogP 2.53, HBA 6, HBD 2, PSA 107.72, QED 0.77
Compound (SMILES): COC1Oc2c(Cl)cc(Cl)cc2C(=O)/C1=C\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: HXGKLYGSHKDZBI-MDWZMJQESA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human Ecto-5'-nucleotidase transfected in COS7 cells preincubated for 10 mins followed by AMP addition measured after 10 mins
Measurement: IC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 429.28, ALogP 3.18, HBA 6, HBD 2, PSA 107.72, QED 0.72
Compound (SMILES): COC1Oc2c(Cl)cc(Cl)cc2C(=O)/C1=C\Nc1cccc(S(N)(=O)=O)c1
InChIKey: WDGBCCRYXXLKOI-MDWZMJQESA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human Ecto-5'-nucleotidase transfected in COS7 cells preincubated for 10 mins followed by AMP addition measured after 10 mins
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 429.28, ALogP 3.18, HBA 6, HBD 2, PSA 107.72, QED 0.72
Compound (SMILES): COC1Oc2c(Cl)cc(Cl)cc2C(=O)/C1=C\Nc1ccccc1S(N)(=O)=O
InChIKey: MHCMIDALKUWNCA-DHZHZOJOSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human Ecto-5'-nucleotidase transfected in COS7 cells preincubated for 10 mins followed by AMP addition measured after 10 mins
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 429.28, ALogP 3.18, HBA 6, HBD 2, PSA 107.72, QED 0.72
Compound (SMILES): COC1Oc2ccc(C)cc2C(=O)/C1=C\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: IYINWVGHOYRCNP-XNTDXEJSSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine tissue non-specific alkaline phosphatase preincubated for 3 to 5 mins followed by CDP-star substrate addition measured after 15 mins by luminescence assay
Measurement: Ki = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 374.42, ALogP 2.19, HBA 6, HBD 2, PSA 107.72, QED 0.79
Compound (SMILES): COC1Oc2ccc(C)cc2C(=O)/C1=C\Nc1cccc(S(N)(=O)=O)c1
InChIKey: DQVFDMCLWLDIJD-XNTDXEJSSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of calf intestinal alkaline phosphatase preincubated for 3 to 5 mins followed by CDP-star substrate addition measured after 15 mins by luminescence assay
Measurement: Ki = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 374.42, ALogP 2.19, HBA 6, HBD 2, PSA 107.72, QED 0.79
Compound (SMILES): COC1Oc2ccc(C)cc2C(=O)/C1=C\Nc1ccccc1S(N)(=O)=O
InChIKey: LACMUKRBDRISHX-JLHYYAGUSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine tissue non-specific alkaline phosphatase preincubated for 3 to 5 mins followed by CDP-star substrate addition measured after 15 mins by luminescence assay
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 374.42, ALogP 2.19, HBA 6, HBD 2, PSA 107.72, QED 0.79
Compound (SMILES): CC(C)OC1Oc2ccccc2C(=O)/C1=C\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: PMFOXZVNMQLVKT-LFIBNONCSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human Ecto-5'-nucleotidase transfected in COS7 cells preincubated for 10 mins followed by AMP addition measured after 10 mins
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 388.45, ALogP 2.66, HBA 6, HBD 2, PSA 107.72, QED 0.76
Compound (SMILES): CC(C)OC1Oc2ccccc2C(=O)/C1=C\Nc1cccc(S(N)(=O)=O)c1
InChIKey: FCYSNJANGIWNSL-LFIBNONCSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine tissue non-specific alkaline phosphatase preincubated for 3 to 5 mins followed by CDP-star substrate addition measured after 15 mins by luminescence assay
Measurement: Ki = 47500 nM (pChEMBL 4.320000171661377)
Descriptors: MW 388.45, ALogP 2.66, HBA 6, HBD 2, PSA 107.72, QED 0.76
Compound (SMILES): CCCCOC1Oc2ccccc2C(=O)/C1=C\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: FCRUJYDVTBVQOD-GHRIWEEISA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human Ecto-5'-nucleotidase transfected in COS7 cells preincubated for 10 mins followed by AMP addition measured after 10 mins
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 402.47, ALogP 3.05, HBA 6, HBD 2, PSA 107.72, QED 0.54
Compound (SMILES): CCCCOC1Oc2ccccc2C(=O)/C1=C\Nc1cccc(S(N)(=O)=O)c1
InChIKey: DYGQAEBFAYNYOG-GHRIWEEISA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human Ecto-5'-nucleotidase transfected in COS7 cells preincubated for 10 mins followed by AMP addition measured after 10 mins
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 402.47, ALogP 3.05, HBA 6, HBD 2, PSA 107.72, QED 0.54
Compound (SMILES): N#C[C@@H]1C[C@H](N=[N+]=[N-])CN1C(=O)[C@@H](N)CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: DOQJBEDBWAHBPT-XQCXOTTHSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 in human seminal plasma using Lys-Ala-p-nitroanilide as substrate preincubated for 15 mins followed by substrate addition measured for 10 mins by spectrofluorimetry
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 522.56, ALogP 2.72, HBA 6, HBD 1, PSA 142.43, QED 0.34
Compound (SMILES): C[C@H]1C[C@@H](C#N)N(C(=O)[C@@H](N)CC(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: HDXZOWGSVDNLMU-LRIFENCASA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 in human seminal plasma using Lys-Ala-p-nitroanilide as substrate preincubated for 15 mins followed by substrate addition measured for 10 mins by spectrofluorimetry
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 495.57, ALogP 2.68, HBA 5, HBD 1, PSA 93.67, QED 0.67
Compound (SMILES): CC1CCN(C(=O)[C@@H](N)CC(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1.O=C(O)C(F)(F)F
InChIKey: CWDRBQPOPWLNDL-IAFNJVLHSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 in human seminal plasma using Lys-Ala-p-nitroanilide as substrate preincubated for 15 mins followed by substrate addition measured for 10 mins by spectrofluorimetry
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 470.56, ALogP 2.78, HBA 4, HBD 1, PSA 69.88, QED 0.71
Compound (SMILES): CC[C@@H](C)[C@H](N)C(=O)N1CCC(C)C1.O=C(O)C(F)(F)F
InChIKey: BVPPYZMFADGIRV-FAPGMENUSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 in human seminal plasma using Lys-Ala-p-nitroanilide as substrate preincubated for 15 mins followed by substrate addition measured for 10 mins by spectrofluorimetry
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 198.31, ALogP 1.23, HBA 2, HBD 1, PSA 46.33, QED 0.74
Compound (SMILES): C=C1C[C@@H](C#N)N(C(=O)[C@@H](N)CC(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: AXHPOBJKGSDSGY-WLKYSPGFSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 in human seminal plasma using Lys-Ala-p-nitroanilide as substrate preincubated for 15 mins followed by substrate addition measured for 10 mins by spectrofluorimetry
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 493.56, ALogP 2.6, HBA 5, HBD 1, PSA 93.67, QED 0.62
Compound (SMILES): C=C1CCN(C(=O)[C@@H](N)CC(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: IUGTXHQZGVFBDD-IFUPQEAVSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 in human seminal plasma using Lys-Ala-p-nitroanilide as substrate preincubated for 15 mins followed by substrate addition measured for 10 mins by spectrofluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 468.55, ALogP 2.7, HBA 4, HBD 1, PSA 69.88, QED 0.66
Compound (SMILES): C=C1CCN(C(=O)[C@@H](N)[C@H](C)CC)C1.O=C(O)C(F)(F)F
InChIKey: HIAKCRKUSWIGCO-UXQCFNEQSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 in human seminal plasma using Lys-Ala-p-nitroanilide as substrate preincubated for 15 mins followed by substrate addition measured for 10 mins by spectrofluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 196.29, ALogP 1.15, HBA 2, HBD 1, PSA 46.33, QED 0.69
Compound (SMILES): CCC1CCN(C(=O)[C@@H](N)CC(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: CTQOOXZZUUWOGB-XCCUCOFDSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 in human seminal plasma using Lys-Ala-p-nitroanilide as substrate preincubated for 15 mins followed by substrate addition measured for 10 mins by spectrofluorimetry
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 484.59, ALogP 3.17, HBA 4, HBD 1, PSA 69.88, QED 0.66
Compound (SMILES): CCC1CCN(C(=O)[C@@H](N)[C@H](C)CC)C1.O=C(O)C(F)(F)F
InChIKey: BDWICZGZUPJWIU-UHVCZCIOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 in human seminal plasma using Lys-Ala-p-nitroanilide as substrate preincubated for 15 mins followed by substrate addition measured for 10 mins by spectrofluorimetry
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 212.34, ALogP 1.62, HBA 2, HBD 1, PSA 46.33, QED 0.77
Compound (SMILES): N[C@@H](CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)N1CCC(C(F)(F)F)C1
InChIKey: MTKLZZACIKOPOZ-BPARTEKVSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 in human seminal plasma using Lys-Ala-p-nitroanilide as substrate preincubated for 15 mins followed by substrate addition measured for 10 mins by spectrofluorimetry
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 524.53, ALogP 3.33, HBA 4, HBD 1, PSA 69.88, QED 0.59
Compound (SMILES): N[C@@H](CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)N1Cc2cn[nH]c2C1.O=C(O)C(F)(F)F
InChIKey: YHZBXYKFCOZOCG-FTBISJDPSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 in human seminal plasma using Lys-Ala-p-nitroanilide as substrate preincubated for 15 mins followed by substrate addition measured for 10 mins by spectrofluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 494.55, ALogP 2.18, HBA 5, HBD 2, PSA 98.56, QED 0.55
Compound (SMILES): CC[C@@H](C)[C@H](N)C(=O)N1Cc2cn[nH]c2C1.O=C(O)C(F)(F)F
InChIKey: JBGKAVICNMPDMD-QJVKKXMWSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 in human seminal plasma using Lys-Ala-p-nitroanilide as substrate preincubated for 15 mins followed by substrate addition measured for 10 mins by spectrofluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 222.29, ALogP 0.63, HBA 3, HBD 2, PSA 75.01, QED 0.79
Compound (SMILES): N[C@@H](CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)N1Cc2conc2C1.O=C(O)C(F)(F)F
InChIKey: CQNVAVPBJUUWAB-FTBISJDPSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 in human seminal plasma using Lys-Ala-p-nitroanilide as substrate preincubated for 15 mins followed by substrate addition measured for 10 mins by spectrofluorimetry
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 495.53, ALogP 2.45, HBA 6, HBD 1, PSA 95.91, QED 0.56
Compound (SMILES): CC[C@@H](C)[C@H](N)C(=O)N1Cc2conc2C1.O=C(O)C(F)(F)F
InChIKey: ISOWXEXDRHVPHH-QJVKKXMWSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 in human seminal plasma using Lys-Ala-p-nitroanilide as substrate preincubated for 15 mins followed by substrate addition measured for 10 mins by spectrofluorimetry
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 223.28, ALogP 0.89, HBA 4, HBD 1, PSA 72.36, QED 0.83
Compound (SMILES): Cc1nc2c(s1)CN(C(=O)[C@@H](N)CC(=O)N1CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC1)C2.O=C(O)C(F)(F)F
InChIKey: HUATYQRCCPQTCX-FTBISJDPSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 in human seminal plasma using Lys-Ala-p-nitroanilide as substrate preincubated for 15 mins followed by substrate addition measured for 10 mins by spectrofluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 525.63, ALogP 3.22, HBA 6, HBD 1, PSA 82.77, QED 0.53
Compound (SMILES): CC[C@@H](C)[C@H](N)C(=O)N1Cc2nc(C)sc2C1.O=C(O)C(F)(F)F
InChIKey: WSVPCIIDYJDWDW-YERNIVPCSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 in human seminal plasma using Lys-Ala-p-nitroanilide as substrate preincubated for 15 mins followed by substrate addition measured for 10 mins by spectrofluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 253.37, ALogP 1.67, HBA 4, HBD 1, PSA 59.22, QED 0.89
Compound (SMILES): N#C[C@@H]1[C@@H]2C[C@@H]2CN1C(=O)[C@@H](N)CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.O=C(O)C(F)(F)F
InChIKey: NMDJNMNYSAUHMK-LAJOHXGESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 in human seminal plasma using Lys-Ala-p-nitroanilide as substrate preincubated for 15 mins followed by substrate addition measured for 10 mins by spectrofluorimetry
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 493.56, ALogP 2.29, HBA 5, HBD 1, PSA 93.67, QED 0.67
Compound (SMILES): CC[C@@H](C)[C@H](N)C(=O)N1C[C@H]2C[C@H]2[C@H]1C#N.O=C(O)C(F)(F)F
InChIKey: QKWIRXQSMSQMFS-AJPVDBLTSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 in human seminal plasma using Lys-Ala-p-nitroanilide as substrate preincubated for 15 mins followed by substrate addition measured for 10 mins by spectrofluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 221.3, ALogP 0.73, HBA 3, HBD 1, PSA 70.12, QED 0.76
Compound (SMILES): Cn1ncc2cc(-c3cnc(N)c(Cl)c3N3CCC4(CCNC4=O)CC3)ccc21
InChIKey: VPJXPDLMACOGIZ-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Binding affinity to human CDK8 (1 to 464 amino acid residues)/Cyclin C (1 to 283 amino acid residues) by reporter displacement assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 410.91, ALogP 2.98, HBA 6, HBD 2, PSA 89.07, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)Cn2cnc3ccccc32)cc1
InChIKey: OIERKPBIGGJOPY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 expressed in Escherichia coli by fluorescence-based thermal shift assay
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 315.35, ALogP 1.57, HBA 5, HBD 1, PSA 95.05, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)Cn2cnc3ccccc32)cc1Cl
InChIKey: SWJLGRBJIPSPCI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 expressed in Escherichia coli by fluorescence-based thermal shift assay
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 349.8, ALogP 2.22, HBA 5, HBD 1, PSA 95.05, QED 0.73
Compound (SMILES): NS(=O)(=O)c1cccc(C(=O)Cn2cnc3ccccc32)c1
InChIKey: XGDKZWDANQETLY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 expressed in Escherichia coli by fluorescence-based thermal shift assay
Measurement: Kd = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 315.35, ALogP 1.57, HBA 5, HBD 1, PSA 95.05, QED 0.74
Compound (SMILES): CCCS(=O)(=O)c1c(F)c(F)c(S(N)(=O)=O)c(F)c1NC1CCCCCCC1
InChIKey: ZJGOYWHNZTVYMI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 expressed in Escherichia coli after 30 secs by surface plasmon resonance assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 442.53, ALogP 3.46, HBA 5, HBD 2, PSA 106.33, QED 0.66
Compound (SMILES): CNc1c(F)c(S(N)(=O)=O)c(F)c(F)c1S(=O)(=O)CCc1ccccc1
InChIKey: WQFYXDRMKJAGFX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 expressed in Escherichia coli by fluorescence-based thermal shift assay
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 408.42, ALogP 1.81, HBA 5, HBD 2, PSA 106.33, QED 0.71
Compound (SMILES): CC(C)(C)Nc1c(F)c(S(N)(=O)=O)c(F)c(F)c1S(=O)(=O)CCc1ccccc1
InChIKey: CJDUPRNCZCQKOG-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant CA7 by fluorescence-based thermal shift assay
Measurement: Kd = 0.077 nM (pChEMBL 10.109999656677246)
Descriptors: MW 450.5, ALogP 2.98, HBA 5, HBD 2, PSA 106.33, QED 0.66
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(N2CCCCC2)c(F)c1F
InChIKey: VVFJHOCIYNHEFY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 expressed in Escherichia coli after 30 secs by surface plasmon resonance assay
Measurement: Kd = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 312.29, ALogP 1.88, HBA 3, HBD 1, PSA 63.4, QED 0.67
Compound (SMILES): COc1ccc(CNc2c(F)c(F)c(F)c(F)c2S(N)(=O)=O)cc1
InChIKey: QHALTIVQQSUKFD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 expressed in Escherichia coli by fluorescence-based thermal shift assay
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 364.32, ALogP 2.51, HBA 4, HBD 2, PSA 81.42, QED 0.49
Compound (SMILES): CN(C)CCCN1c2ccccc2CCc2ccc(C#CCOCc3cccc4ccccc34)cc21
InChIKey: ITOSIMOMLYNQCF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT I179C mutant expressed in HEK293 MSR cells assessed as [3H]-5-HT uptake preincubated for 30 mins followed addition of [3H]-5HT and compound for 10 mins by micro-scintillation counter
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 474.65, ALogP 6.6, HBA 3, HBD 0, PSA 15.71, QED 0.22
Compound (SMILES): CN(C)CCCN1c2ccccc2CCc2ccc(C#CCOSCc3cccc4ccccc34)cc21
InChIKey: RZUABGMPSLZUPK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT I179C mutant expressed in HEK293 MSR cells assessed as [3H]-5-HT uptake preincubated for 30 mins followed addition of [3H]-5HT and compound for 10 mins by micro-scintillation counter
Measurement: Ki = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 506.72, ALogP 7.24, HBA 4, HBD 0, PSA 15.71, QED 0.14
Compound (SMILES): CN(C)CCCN1c2ccccc2CCc2ccc(C#CCOCCOc3cccc4ccccc34)cc21
InChIKey: DHFNHCUTHIREFU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT I179C mutant expressed in HEK293 MSR cells assessed as [3H]-5-HT uptake preincubated for 30 mins followed addition of [3H]-5HT and compound for 10 mins by micro-scintillation counter
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 504.67, ALogP 6.48, HBA 4, HBD 0, PSA 24.94, QED 0.19
Compound (SMILES): CN(C)CCCN1c2ccccc2CCc2ccc(C#CCOCCOc3ccc4ccccc4c3)cc21
InChIKey: MTXKCUBGCBAAFD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT I179C mutant expressed in HEK293 MSR cells assessed as [3H]-5-HT uptake preincubated for 30 mins followed addition of [3H]-5HT and compound for 10 mins by micro-scintillation counter
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 504.67, ALogP 6.48, HBA 4, HBD 0, PSA 24.94, QED 0.19
Compound (SMILES): CN(C)CCCN1c2ccccc2CCc2ccc(C#CCOCCCOc3cccc4ccccc34)cc21
InChIKey: WSWUZLYXIOLXMW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT I179C mutant expressed in HEK293 MSR cells assessed as [3H]-5-HT uptake preincubated for 30 mins followed addition of [3H]-5HT and compound for 10 mins by micro-scintillation counter
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 518.7, ALogP 6.87, HBA 4, HBD 0, PSA 24.94, QED 0.17
Compound (SMILES): CN(C)CCCN1c2ccccc2CCc2ccc(C#CCOCCOCCc3cccc4ccccc34)cc21
InChIKey: RQLIAFKQNIIAMZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT I179C mutant expressed in HEK293 MSR cells assessed as [3H]-5-HT uptake preincubated for 30 mins followed addition of [3H]-5HT and compound for 10 mins by micro-scintillation counter
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 532.73, ALogP 6.66, HBA 4, HBD 0, PSA 24.94, QED 0.16
Compound (SMILES): CN(C)CCCN1c2ccccc2CCc2ccc(C#CCOCCOCCOc3cccc4ccccc34)cc21
InChIKey: UPYIDQGFWFRRPG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT I179C mutant expressed in HEK293 MSR cells assessed as [3H]-5-HT uptake preincubated for 30 mins followed addition of [3H]-5HT and compound for 10 mins by micro-scintillation counter
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 548.73, ALogP 6.49, HBA 5, HBD 0, PSA 34.17, QED 0.15
Compound (SMILES): CN(C)CCCN1c2ccccc2CCc2ccc(C#CCOCCOCCSc3cccc4ccccc34)cc21
InChIKey: UKNJXYAJFUVUPI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT I179C mutant expressed in HEK293 MSR cells assessed as [3H]-5-HT uptake preincubated for 30 mins followed addition of [3H]-5HT and compound for 10 mins by micro-scintillation counter
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 564.8, ALogP 7.21, HBA 5, HBD 0, PSA 24.94, QED 0.1