lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)C(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(-n2nccn2)cc1
InChIKey: LKFQHLGPHTXZAW-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against human matrix metalloprotease-8 (human neutrophil collagenase, MMP-8)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 412.43, ALogP 1.04, HBA 7, HBD 1, PSA 122.46, QED 0.62
Compound (SMILES): O=C(O)C(=O)C1Cc2ccc(O)cc2CN1S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: LKNQKZXVRWZYQR-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against human matrix metalloprotease-8 (human neutrophil collagenase, MMP-8)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 471.92, ALogP 3.48, HBA 5, HBD 2, PSA 111.98, QED 0.55
Compound (SMILES): O=C(O)C(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(/C=C/c2ccccc2)cc1
InChIKey: DOLJQSYCTYZCTL-ZHACJKMWSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against human matrix metalloprotease-8 (human neutrophil collagenase, MMP-8)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 447.51, ALogP 3.63, HBA 4, HBD 1, PSA 91.75, QED 0.46
Compound (SMILES): Nc1ccc2c(c1)CN(S(=O)(=O)c1ccc(-c3ccc(F)cc3)cc1)C(C(=O)NO)C2
InChIKey: BYJSIHNQXBCYBX-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against human matrix metalloprotease-8 (human neutrophil collagenase, MMP-8)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 441.48, ALogP 2.7, HBA 5, HBD 3, PSA 112.73, QED 0.33
Compound (SMILES): COC(=O)c1cccc(COC[C@@H](C#N)NC(=O)[C@H](Cc2cccc(C)c2)NC(=O)C(c2ccccc2)c2ccccc2)c1
InChIKey: LXZIWFHPXKJKGS-ZWXJPIIXSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against recombinant human cathepsin B (cat B) expressed in baculovirus.
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 589.69, ALogP 4.87, HBA 6, HBD 2, PSA 117.52, QED 0.22
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N1CCCC(O)C1
InChIKey: HLRMILRIEWVXPR-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from Cannabinoid receptor 1 of rat forebrain membranes
Measurement: Ki = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 387.61, ALogP 6.12, HBA 2, HBD 1, PSA 40.54, QED 0.29
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCC/C(S)=N/[C@H](C)CO
InChIKey: YXUBMIPIMPHDIW-FQPARAGTSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from Cannabinoid receptor 1 of rat forebrain membranes
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 377.64, ALogP 6.84, HBA 2, HBD 2, PSA 32.59, QED 0.1
Compound (SMILES): O=C(O)C(=O)C1Cc2ccc([N+](=O)[O-])cc2CN1S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: CVMQTPIUJOGYIP-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against human matrix metalloprotease-8 (human neutrophil collagenase, MMP-8)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 500.92, ALogP 3.68, HBA 6, HBD 1, PSA 134.89, QED 0.31
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(N)ccc2C)cc1
InChIKey: NODYDTZPGTWYAX-WUFINQPMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity was evaluated against recombinant HIV-1 protease using spectrofluorimetric assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 539.7, ALogP 3.63, HBA 6, HBD 3, PSA 121.96, QED 0.3
Compound (SMILES): OC(CCCN1CCN(c2ncc(Br)cn2)CC1)c1ccc(F)cc1
InChIKey: UASRUXDOOPQISL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibitory against radioligand [3H]spiperone binding to rat striatal Dopamine receptor D2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 409.3, ALogP 3.01, HBA 5, HBD 1, PSA 52.49, QED 0.8
Compound (SMILES): N=C(N)C1CCC[C@H](NC(=O)CN2CCC[C@H](NS(=O)(=O)c3cccc4ccccc34)C2=O)[C@@H]1O
InChIKey: SWQSIILIBYINLN-PSJRLOAUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro for inhibition of serine protease thrombin(FIIa).
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 501.61, ALogP 0.69, HBA 6, HBD 5, PSA 165.68, QED 0.28
Compound (SMILES): N=C(N)C1CCC[C@H](NC(=O)CN2CCC[C@@H](NS(=O)(=O)Cc3ccccc3)C2=O)C1O
InChIKey: KXKMUXRHSOBPJF-DHADLLTHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro for inhibition of serine protease thrombin(FIIa).
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 465.58, ALogP -0.32, HBA 6, HBD 5, PSA 165.68, QED 0.26
Compound (SMILES): N=C(N)C1CCCC(NC(=O)CN2CC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)C1O
InChIKey: BESVJPPKTOOXIB-HVEGKCCWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: compound was tested in vitro for inhibition of serine protease thrombin(FIIa).
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 451.55, ALogP -0.71, HBA 6, HBD 5, PSA 165.68, QED 0.26
Compound (SMILES): O=C(CCCN1CCN(c2ncc(Br)cn2)CC1)c1ccc(F)cc1
InChIKey: SSIBROUSXPGCKR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibitory against radioligand [3H]spiperone binding to rat striatal Dopamine receptor D2
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 407.29, ALogP 3.16, HBA 5, HBD 0, PSA 49.33, QED 0.69
Compound (SMILES): COc1ccc(Nc2ccc3nc(N)nc(N)c3n2)cc1OC
InChIKey: SNFMILKBOCJOJV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Pneumocystis carinii
Measurement: IC50 = 40400 nM (pChEMBL 4.389999866485596)
Descriptors: MW 312.33, ALogP 1.95, HBA 8, HBD 3, PSA 121.2, QED 0.67
Compound (SMILES): COc1ccc(N(C)c2ccc3nc(N)nc(N)c3n2)cc1OC
InChIKey: NEYWXHQYBGGVGI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Pneumocystis carinii
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 326.36, ALogP 1.97, HBA 8, HBD 2, PSA 112.41, QED 0.75
Compound (SMILES): COc1cc(CNc2ccc3nc(N)nc(N)c3n2)cc(OC)c1OC
InChIKey: PSSLUZRUBJMOPG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Pneumocystis carinii
Measurement: IC50 = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 356.39, ALogP 1.83, HBA 9, HBD 3, PSA 130.43, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3cc(N)ccc3CC2C(=O)C(=O)O)cc1
InChIKey: SDOLDYMSRUFDDY-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against human matrix metalloprotease-8 (human neutrophil collagenase, MMP-8)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 390.42, ALogP 1.05, HBA 6, HBD 2, PSA 127, QED 0.58
Compound (SMILES): O=C(NO)C1Cc2ccccc2CN1S(=O)(=O)c1ccc2[nH]c(-c3ccccc3)nc2c1
InChIKey: HXTKAAOSFRMCEF-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against human matrix metalloprotease-8 (human neutrophil collagenase, MMP-8)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 448.5, ALogP 2.85, HBA 5, HBD 3, PSA 115.39, QED 0.33
Compound (SMILES): O=C(NO)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: HYNBRLICGGQMNU-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against human matrix metalloprotease-8 (human neutrophil collagenase, MMP-8)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 400.38, ALogP 2.33, HBA 4, HBD 2, PSA 86.71, QED 0.61
Compound (SMILES): CCO/N=C(/c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)nc(N)nc3C)CC2)CC1
InChIKey: QXCCLDOGZNCHDB-TZHWMEPESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5)
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 557.54, ALogP 4.59, HBA 7, HBD 1, PSA 96.94, QED 0.41
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N(C)CCO
InChIKey: DZOXWGMUPHVUCW-ZKWNWVNESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: In vitro binding affinity was determined against rat brain Cannabinoid receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 361.57, ALogP 5.58, HBA 2, HBD 1, PSA 40.54, QED 0.29
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCC(O)CC
InChIKey: MACULBULRUTWAT-GKFVBPDJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from Cannabinoid receptor 1 of rat forebrain membranes
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 375.6, ALogP 6.02, HBA 2, HBD 2, PSA 49.33, QED 0.24
Compound (SMILES): COc1ccccc1Nc1ccc2nc(N)nc(N)c2n1
InChIKey: NYQPOZAOUVSDPK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Pneumocystis carinii
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 282.31, ALogP 1.94, HBA 7, HBD 3, PSA 111.97, QED 0.67
Compound (SMILES): O=C(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1
InChIKey: SFCGNFIBDYIEJN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibitory against radioligand [3H]spiperone binding to rat striatal Dopamine receptor D2
Measurement: IC50 = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 346.38, ALogP 2.54, HBA 5, HBD 0, PSA 49.33, QED 0.75
Compound (SMILES): CSc1nc(N2CCN(CCCC(=O)c3ccc(F)cc3)CC2)ncc1F
InChIKey: TVZQYADMEATGII-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibitory against radioligand [3H]spiperone binding to rat striatal Dopamine receptor D2
Measurement: IC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 392.48, ALogP 3.26, HBA 6, HBD 0, PSA 49.33, QED 0.41
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@H]1CCCC[C@@H]1O
InChIKey: UAFONOACSPNASL-RXSRYHHASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from Cannabinoid receptor 1 of rat forebrain membranes
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 401.64, ALogP 6.55, HBA 2, HBD 2, PSA 49.33, QED 0.24
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/C(=O)c3ccccc3)oc(=O)c12
InChIKey: NGUKYYAQEMGNEX-BCPZQOPPSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory activity against cytomegalovirus protease (CMV)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 368.41, ALogP 3.17, HBA 6, HBD 1, PSA 89.27, QED 0.55
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/C(=O)c3cccc([N+](=O)[O-])c3)oc(=O)c12
InChIKey: OPJWYTYZNZHBFS-MLRMMBSGSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory activity against cytomegalovirus protease (CMV)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 413.41, ALogP 3.08, HBA 8, HBD 1, PSA 132.41, QED 0.28
Compound (SMILES): CCO/N=C(/c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)nc(C(C)C)nc3C)CC2)CC1
InChIKey: BTOINGCBJQSGDU-YLHCSOALSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5)
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 584.6, ALogP 6.13, HBA 6, HBD 0, PSA 70.92, QED 0.29
Compound (SMILES): CCO/N=C(/c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)nc(NS(C)(=O)=O)nc3C)CC2)CC1
InChIKey: KXNXHVHVBIUIPC-MKCFTUBBSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5)
Measurement: Ki = 315 nM (pChEMBL 6.5)
Descriptors: MW 635.63, ALogP 4.37, HBA 8, HBD 1, PSA 117.09, QED 0.34
Compound (SMILES): CCO/N=C(/c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)nc(NC(C)=O)nc3C)CC2)CC1
InChIKey: RVSIQKYLHDJIHM-CLIDGEQKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5)
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 599.57, ALogP 4.96, HBA 7, HBD 1, PSA 100.02, QED 0.36
Compound (SMILES): COc1cc(CCCNc2ccc3nc(N)nc(N)c3c2Cl)cc(OC)c1OC
InChIKey: LOARZBOONBWPPR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of Dihydrofolate reductase (DHFR) of in rat liver
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 417.9, ALogP 3.52, HBA 8, HBD 3, PSA 117.54, QED 0.48
Compound (SMILES): COc1cc(CCNc2ccc3nc(N)nc(N)c3c2Cl)cc(OC)c1OC
InChIKey: XOXPFVFHSLDXFI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of Dihydrofolate reductase (DHFR) of in rat liver
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 403.87, ALogP 3.13, HBA 8, HBD 3, PSA 117.54, QED 0.55
Compound (SMILES): O=C(NCCc1ccc(O)cc1)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: FKYBIYIHNUMLLQ-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine tubulin polymerization
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 394.43, ALogP 3.09, HBA 6, HBD 6, PSA 122.05, QED 0.34
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: HMPCDKMNIXCKFR-LVEBTZEWSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaV-beta3 interaction with vitronectin
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 656.66, ALogP -6.35, HBA 10, HBD 14, PSA 373, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: HMPCDKMNIXCKFR-CRWXNKLISA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaV-beta3 interaction with vitronectin
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 656.66, ALogP -6.35, HBA 10, HBD 14, PSA 373, QED 0.05
Compound (SMILES): COc1ccc(Sc2ccc3nc(N)nc(N)c3n2)cc1OC
InChIKey: CWOCTKXQFPYUJK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Pneumocystis carinii
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 329.39, ALogP 2.36, HBA 8, HBD 2, PSA 109.17, QED 0.75
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc3nc(N)nc(N)c3n2)cc1
InChIKey: ZEWBCNIXCRTRSS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Pneumocystis carinii
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 331.36, ALogP 1.03, HBA 8, HBD 2, PSA 134.08, QED 0.73
Compound (SMILES): CCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccsc3)N2C1=O
InChIKey: ONHWNHRHBYIPEI-IEBWSBKVSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibitory activity against bovine PDE5 (phosphodiesterase-5).
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 379.49, ALogP 4.31, HBA 3, HBD 1, PSA 56.41, QED 0.69
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC(CO)CO
InChIKey: QHELXIATGZYOIB-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from Cannabinoid receptor 1 of rat forebrain membranes
Measurement: Ki = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 377.57, ALogP 4.6, HBA 3, HBD 3, PSA 69.56, QED 0.26
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)N[C@H](C#N)COCc2cccc(CO)c2)c1
InChIKey: FNFNKKYKHRHLRL-ZWXJPIIXSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against recombinant human cathepsin B (cat B) expressed in baculovirus.
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 561.68, ALogP 4.57, HBA 5, HBD 3, PSA 111.45, QED 0.22
Compound (SMILES): CN(C)c1ccc(Oc2ccc(S(=O)(=O)N3Cc4ccccc4CC3C(=O)NO)cc2)cc1
InChIKey: JXSWSZIEDSTKDW-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against human matrix metalloprotease-8 (human neutrophil collagenase, MMP-8)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 467.55, ALogP 3.17, HBA 6, HBD 2, PSA 99.18, QED 0.43
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(NCc2cc(O)ccc2O)cc1
InChIKey: QQMFNDVDKBSOEC-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine tubulin polymerization
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 348.4, ALogP 3.64, HBA 4, HBD 4, PSA 81.59, QED 0.51
Compound (SMILES): O=C(NC1CCc2ccccc2C1)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: SYCMXLYZSYMXJR-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine tubulin polymerization
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 404.47, ALogP 3.7, HBA 5, HBD 5, PSA 101.82, QED 0.42
Compound (SMILES): CCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccoc3)N2C1=O
InChIKey: YQMWCSCLGHQZHK-IEBWSBKVSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 363.42, ALogP 3.84, HBA 3, HBD 1, PSA 69.55, QED 0.72
Compound (SMILES): CCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccnc3)N2C1=O
InChIKey: VCUNYYADQMZADS-UYAOXDASSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibitory activity against bovine PDE5 (phosphodiesterase-5).
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 374.44, ALogP 3.64, HBA 3, HBD 1, PSA 69.3, QED 0.71
Compound (SMILES): CCCCC(=O)N[C@@H](Cc1cccc(C)c1)C(=O)NCC#N
InChIKey: JFDYFDXKOSUPJK-HNNXBMFYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against recombinant human cathepsin B (cat B) expressed in baculovirus.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 301.39, ALogP 1.85, HBA 3, HBD 2, PSA 81.99, QED 0.72
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)N[C@H](C#N)CCCc2cccc(C(=O)O)c2)c1
InChIKey: VJCHOSSJQHWWGM-ACHIHNKUSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against recombinant human cathepsin B (cat B) expressed in baculovirus.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 573.69, ALogP 5.58, HBA 4, HBD 3, PSA 119.29, QED 0.19
Compound (SMILES): C[n+]1cccc(-c2c3nc(c(-c4cc5ccccc5[n+](C)c4)c4ccc([nH]4)c(-c4ccc[n+](C)c4)c4nc(c(-c5cc6ccccc6[n+](C)c5)c5ccc2[nH]5)C=C4)C=C3)c1.[Cl-].[Cl-].[Cl-].[Cl-]
InChIKey: UMVVGEIMVZGRPG-XFFNIHBASA-J
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Apparent telomerase inhibition by mixed mechanism
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 778.96, ALogP 8.93, HBA 2, HBD 2, PSA 72.88, QED 0.18
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCC(/C(=N\OC(C)C)c3ccc(Br)cc3)CC2)CC1
InChIKey: YVUXSGDWYIMNBA-FSRJSHLRSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5)
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 556.55, ALogP 5.39, HBA 6, HBD 0, PSA 70.92, QED 0.35
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCC(/C(=N\OCC(C)C)c3ccc(Br)cc3)CC2)CC1
InChIKey: DOLSMZFVDFFPFE-KGGMANCPSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5)
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 570.58, ALogP 5.64, HBA 6, HBD 0, PSA 70.92, QED 0.32
Compound (SMILES): COc1ccc(OC)c(CCNc2ccc3nc(N)nc(N)c3c2Cl)c1
InChIKey: UMTWVLZTKDNCTE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of Dihydrofolate reductase (DHFR) of in rat liver
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 373.84, ALogP 3.12, HBA 7, HBD 3, PSA 108.31, QED 0.61
Compound (SMILES): O=CN(O)CCCCCC(=O)Nc1ccccc1
InChIKey: NCBSVBAZJGJDCJ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of Histone deacetylase 2 (HDAC2) activity of HeLa nuclear extracts
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 250.3, ALogP 2.03, HBA 3, HBD 2, PSA 69.64, QED 0.32
Compound (SMILES): O=C(O)C(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2nc3ccccc3o2)cc1
InChIKey: CLKXWRSURRSEKP-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against human matrix metalloprotease-8 (human neutrophil collagenase, MMP-8)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 462.48, ALogP 3.26, HBA 6, HBD 1, PSA 117.78, QED 0.45
Compound (SMILES): Nc1ccc2c(c1)CC(C(=O)C(=O)O)N(S(=O)(=O)c1ccc(-c3ccc(F)cc3)cc1)C2
InChIKey: CSLRMNGVKPXZNV-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against human matrix metalloprotease-8 (human neutrophil collagenase, MMP-8)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 454.48, ALogP 2.84, HBA 5, HBD 2, PSA 117.77, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3cc(NC(=O)CCC(=O)[O-])ccc3CC2C(=O)NO)cc1.[Na+]
InChIKey: CWDNVRNHSFACNA-UHFFFAOYSA-M
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against human matrix metalloprotease-8 (human neutrophil collagenase, MMP-8)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 477.5, ALogP 1.12, HBA 7, HBD 4, PSA 162.34, QED 0.32
Compound (SMILES): CC(C(=O)N[C@H]1CCCC(C(=N)N)C1O)N1CCC[C@H](NS(=O)(=O)Cc2ccccc2)C1=O
InChIKey: BIOWNVOXFGFXII-KUVDFHCCSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro for inhibition of serine protease thrombin(FIIa).
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 479.6, ALogP 0.07, HBA 6, HBD 5, PSA 165.68, QED 0.26
Compound (SMILES): COc1ccccc1S(=O)(=O)c1ccc2nc(N)nc(N)c2n1
InChIKey: AXHQKFFYWOTQEK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Pneumocystis carinii
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 331.36, ALogP 1.03, HBA 8, HBD 2, PSA 134.08, QED 0.73
Compound (SMILES): O=CN(O)CCCCCC(C(=O)Nc1ccc2ncccc2c1)C(=O)Nc1ccc2ncccc2c1
InChIKey: FBMZZKJWNJGIID-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of Histone deacetylase 1 (HDAC1) of HeLa nuclear extracts
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 485.54, ALogP 4.38, HBA 6, HBD 3, PSA 124.52, QED 0.1
Compound (SMILES): OC(CCCN1CCN(c2ncc(F)cn2)CC1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: PEBXNNOYEDSSON-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibitory against radioligand [3H]spiperone binding to rat striatal Dopamine receptor D2
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 442.49, ALogP 3.73, HBA 5, HBD 1, PSA 52.49, QED 0.6
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCC(/C(=N\OCC3CC3)c3ccc(Br)cc3)CC2)CC1
InChIKey: NGAOJNZRRJWLEC-KGGMANCPSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 568.56, ALogP 5.39, HBA 6, HBD 0, PSA 70.92, QED 0.33
Compound (SMILES): COc1cc(CNc2ccc3nc(N)nc(N)c3c2Cl)cc(OC)c1OC
InChIKey: VYLYXKMAGOPZRD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of Dihydrofolate reductase (DHFR) of in rat liver
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 389.84, ALogP 3.09, HBA 8, HBD 3, PSA 117.54, QED 0.59
Compound (SMILES): COc1ccc(OC)c(CNc2ccc3nc(N)nc(N)c3c2Cl)c1
InChIKey: ZQYDKYDSKVGDJP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of Dihydrofolate reductase (DHFR) of in rat liver
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 359.82, ALogP 3.08, HBA 7, HBD 3, PSA 108.31, QED 0.64
Compound (SMILES): CC(=O)N(O)CCCCCC(=O)Nc1ccccc1
InChIKey: MQVQXHJIMHPFGC-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of Histone deacetylase 2 (HDAC2) activity of HeLa nuclear extracts
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 264.32, ALogP 2.42, HBA 3, HBD 2, PSA 69.64, QED 0.45
Compound (SMILES): CCCCCCCCCCCCNC(=O)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: VOQXHHVHUXNTPI-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine tubulin polymerization
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 442.6, ALogP 6.07, HBA 5, HBD 5, PSA 101.82, QED 0.17
Compound (SMILES): O=C(NCCc1ccccn1)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: HDBUXOHSMWIMJN-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine tubulin polymerization
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 379.42, ALogP 2.78, HBA 6, HBD 5, PSA 114.71, QED 0.4
Compound (SMILES): O=C(CCCN1CCN(c2ncc(Cl)cn2)CC1)c1ccc(F)cc1
InChIKey: VIKBJCYXHQEQEN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibitory against radioligand [3H]spiperone binding to rat striatal Dopamine receptor D2
Measurement: IC50 = 817 nM (pChEMBL 6.090000152587891)
Descriptors: MW 362.84, ALogP 3.05, HBA 5, HBD 0, PSA 49.33, QED 0.74
Compound (SMILES): N=C(N)C1CCC[C@H](NC(=O)CN2CCC[C@H](NS(=O)(=O)NC3CCCCC3)C2=O)C1O
InChIKey: IMDBNXVGVFXYFG-LPMVOBIJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro for inhibition of serine protease thrombin(FIIa).
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 472.61, ALogP -0.68, HBA 6, HBD 6, PSA 177.71, QED 0.2
Compound (SMILES): Cc1c(C(=O)c2ccccc2F)c2ccccc2n1[C@@H](C)CN1CCOCC1
InChIKey: COEIKTDOBBJAHE-INIZCTEOSA-N
Target: Prostaglandin-H2 D-isomerase (SINGLE PROTEIN), Mus musculus
UniProt: O09114
Assay: Concentration required to inhibit 50% activity of prostaglandin synthetase was determined in vitro in mouse brain microsomes
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 380.46, ALogP 4.21, HBA 4, HBD 0, PSA 34.47, QED 0.62
Compound (SMILES): O=CN(O)CCCCCC(C(=O)Nc1cnc2ccccc2c1)C(=O)Nc1cnc2ccccc2c1
InChIKey: LVVLIGYGORJCSS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of Histone deacetylase 1 (HDAC1) of HeLa nuclear extracts
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 485.54, ALogP 4.38, HBA 6, HBD 3, PSA 124.52, QED 0.1
Compound (SMILES): O=C(O)C(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(C(=O)c2ccccc2)cc1
InChIKey: QZGLUUHBLOQISE-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against human matrix metalloprotease-8 (human neutrophil collagenase, MMP-8)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 449.48, ALogP 2.69, HBA 5, HBD 1, PSA 108.82, QED 0.46
Compound (SMILES): COC(=O)c1ccccc1CS(=O)(=O)N[C@H]1CCCCN(CC(=O)N[C@H]2CCCC(C(=N)N)C2O)C1=O
InChIKey: OGPZZSRTWGPAJE-JMDAGXMHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro for inhibition of serine protease thrombin(FIIa).
Measurement: IC50 = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 537.64, ALogP -0.14, HBA 8, HBD 5, PSA 191.98, QED 0.16
Compound (SMILES): O=C(O)C(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: PZNZBFBEAZCEQK-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against human matrix metalloprotease-8 (human neutrophil collagenase, MMP-8)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 437.47, ALogP 3.25, HBA 5, HBD 1, PSA 100.98, QED 0.59
Compound (SMILES): O=C(NO)C1Cc2ccccc2CN1S(=O)(=O)Cc1ccc(-c2ccccn2)s1
InChIKey: OGWVESDVKZYNCK-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against human matrix metalloprotease-8 (human neutrophil collagenase, MMP-8)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 429.52, ALogP 2.57, HBA 6, HBD 2, PSA 99.6, QED 0.48
Compound (SMILES): COc1ccc(OC)c(CCCNc2ccc3nc(N)nc(N)c3c2Cl)c1
InChIKey: BHQLCMTYNAYTKD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of Dihydrofolate reductase (DHFR) of in rat liver
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 387.87, ALogP 3.51, HBA 7, HBD 3, PSA 108.31, QED 0.53
Compound (SMILES): COC(=O)N(O)CCCCCCC(=O)Nc1ccccc1
InChIKey: WDOXVLBJRUDHQY-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of Histone deacetylase 2 (HDAC2) activity of HeLa nuclear extracts
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.35, ALogP 3.03, HBA 4, HBD 2, PSA 78.87, QED 0.44
Compound (SMILES): O=C(NCCCc1ccccc1)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: NWPOOMNWBCXQHP-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine tubulin polymerization
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 392.46, ALogP 3.78, HBA 5, HBD 5, PSA 101.82, QED 0.3
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NS(=O)(=O)C(F)(F)F)c(Cl)c1Cl
InChIKey: WKHGQOIUXCXZFI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 452.24, ALogP 0.55, HBA 6, HBD 3, PSA 166.49, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)C(F)(F)F)c(Br)c1
InChIKey: MBOJZBMZBFEPNB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 383.17, ALogP 1.36, HBA 4, HBD 2, PSA 106.33, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)cc1
InChIKey: WEYCCIGSMAIAHG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 557.5, ALogP 2.63, HBA 6, HBD 3, PSA 152.5, QED 0.23
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/S(=O)(=O)c1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: WUKDUCCXRVBEIK-ZVHZXABRSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 579.53, ALogP 0.91, HBA 9, HBD 2, PSA 170.65, QED 0.25
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ccnc(NS(=O)(=O)C(F)(F)F)n2)cc1
InChIKey: RCROFBCWZBXRHF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 397.36, ALogP 1.13, HBA 7, HBD 3, PSA 144.14, QED 0.69
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(NS(=O)(=O)C(F)(F)F)cc2)s1
InChIKey: QKRCKJHTQMYVMG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 467.45, ALogP 0.25, HBA 9, HBD 3, PSA 178.28, QED 0.54
Compound (SMILES): COc1ccc2[nH]c(C(=O)c3ccccc3OC)cc2c1
InChIKey: VGVUQCOLWPGOMK-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization.
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 281.31, ALogP 3.42, HBA 3, HBD 1, PSA 51.32, QED 0.75
Compound (SMILES): COc1ccc(C(=O)c2cc3cc(OC)ccc3[nH]2)c(OC)c1
InChIKey: FTXHWHLVBLAUSD-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization.
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 311.34, ALogP 3.42, HBA 4, HBD 1, PSA 60.55, QED 0.73
Compound (SMILES): CCCCN1CC(=O)N2C(c3ccccc3)c3[nH]c4ccccc4c3C[C@@H]2C1=O
InChIKey: OYZRSSFZJCMFLQ-PPUHSXQSSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: In vitro inhibitory activity against bovine phosphodiesterase 5
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 387.48, ALogP 3.65, HBA 2, HBD 1, PSA 56.41, QED 0.74
Compound (SMILES): CN1CCC(CCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)CC1
InChIKey: SAWAJOAVUYQBDZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: In vitro inhibitory concentration against acetylcholinesterase (AChE) obtained from mouse brain homogenate.
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 317.35, ALogP 1.92, HBA 5, HBD 0, PSA 83.76, QED 0.48
Compound (SMILES): O=C1c2cccc([N+](=O)[O-])c2C(=O)N1CCC1CCN(Cc2ccccc2)CC1
InChIKey: QWDWLGHFTINULB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: In vitro inhibitory concentration against acetylcholinesterase (AChE) obtained from mouse brain homogenate.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 393.44, ALogP 3.49, HBA 5, HBD 0, PSA 83.76, QED 0.43
Compound (SMILES): COc1c2ccoc2cc2oc(=O)cnc12
InChIKey: RHGCZKKDIWKZNK-UHFFFAOYSA-N
Target: Voltage-gated potassium channel KCNC1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48547
Assay: Blockade of peak K+ currents against Kv3.1 gene
Measurement: Kd = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 217.18, ALogP 1.94, HBA 5, HBD 0, PSA 65.47, QED 0.62
Compound (SMILES): O=C(NCC1N=C(c2ccccc2F)c2ccccc2NC1=O)c1cc2ccccc2[nH]1
InChIKey: SBGDHLCIQZJORP-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to Cholecystokinin type A receptor in rat pancreas
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 426.45, ALogP 3.9, HBA 3, HBD 3, PSA 86.35, QED 0.46
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)CN1CCCC[C@H](NS(=O)(=O)Cc2ccccc2)C1=O
InChIKey: PTYYNQHOHSWREY-ROUUACIJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of amidolytic activity for chromogenic substrate thrombin F11a.
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 480.59, ALogP -0.57, HBA 6, HBD 5, PSA 174.55, QED 0.12
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)CN1CCC[C@H](NS(=O)(=O)Cc2ccccc2)C1=O
InChIKey: WZYFZDIYCCGIQM-IRXDYDNUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of amidolytic activity for chromogenic substrate thrombin F11a.
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 466.56, ALogP -0.96, HBA 6, HBD 5, PSA 174.55, QED 0.11
Compound (SMILES): NC(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1
InChIKey: YTEBHKVWLVDMRI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibitory against radioligand [3H]spiperone binding to rat striatal Dopamine receptor D2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 347.41, ALogP 2.36, HBA 5, HBD 1, PSA 58.28, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)C(F)(F)F)c(Cl)c1
InChIKey: NYLUFESLZZLPHC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 338.72, ALogP 1.25, HBA 4, HBD 2, PSA 106.33, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(CCNS(=O)(=O)C(F)(F)F)cc1
InChIKey: ULCNVVRKYDOLCA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 81300 nM (pChEMBL 4.090000152587891)
Descriptors: MW 332.33, ALogP 0.32, HBA 4, HBD 2, PSA 106.33, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(CNS(=O)(=O)C(F)(F)F)cc1
InChIKey: CHIZKUVUWKAMQB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 318.3, ALogP 0.27, HBA 4, HBD 2, PSA 106.33, QED 0.83
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCNS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)s1
InChIKey: XMOVBRJIOBDWGP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 481.41, ALogP 0.19, HBA 8, HBD 3, PSA 161.21, QED 0.22
Compound (SMILES): Cn1nc(S(N)(=O)=O)sc1=NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: FVMJBLJQHQYJPU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 424.35, ALogP 0.11, HBA 7, HBD 1, PSA 124.48, QED 0.43
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/S(=O)(=O)c1ccc(NS(=O)(=O)C(F)(F)F)cc1
InChIKey: XAKMSPVIRTZZPT-CAOOACKPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 481.48, ALogP -0.32, HBA 9, HBD 2, PSA 170.65, QED 0.59
Compound (SMILES): COc1ccc2[nH]c(C(=O)c3cccc(N)c3C)cc2c1
InChIKey: XGCXTJGRBWEEDM-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.33, ALogP 3.3, HBA 3, HBD 2, PSA 68.11, QED 0.57
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCNS(=O)(=O)C(F)(F)F)s1
InChIKey: DKDNNTGJSLIDOQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 383.36, ALogP -1.05, HBA 8, HBD 3, PSA 161.21, QED 0.53
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]1CNC(=O)C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: IANWDUVTOGACQH-IHDAWQKLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Binding affinity towards Opioid receptor kappa 1 expressed in CHO cells was determined by using [3H]diprenorphine as radioligand
Measurement: Ki = 9.03 nM (pChEMBL 8.039999961853027)
Descriptors: MW 1414.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: GBEPGDRWIFOIFS-ZALYVOCFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Binding affinity towards Opioid receptor kappa 1 expressed in CHO cells was determined by using [3H]diprenorphine as radioligand
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 1406.66
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]1CNC(=O)C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: KPBCWPPVLXNUSE-FEWQMYMRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Binding affinity towards Opioid receptor kappa 1 expressed in CHO cells was determined by using [3H]diprenorphine as radioligand
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 1615.96
Compound (SMILES): CCCCN1CC(=O)N2C(c3ccc(OC)cc3)c3[nH]c4ccccc4c3C[C@@H]2C1=O
InChIKey: KRFMORRDBOXSSD-CILPGNKCSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: In vitro inhibitory activity against bovine phosphodiesterase 5
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 417.51, ALogP 3.66, HBA 3, HBD 1, PSA 65.64, QED 0.69
Compound (SMILES): O=C(c1ccccc1)c1ccc2c(c1)C(=O)N(CCC1CCN(Cc3ccccc3)CC1)C2=O
InChIKey: JPWQKDAHORMNTF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: In vitro inhibitory concentration against acetylcholinesterase (AChE) obtained from mouse brain homogenate.
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 452.55, ALogP 4.82, HBA 4, HBD 0, PSA 57.69, QED 0.38
Compound (SMILES): COCc1cc(=O)oc2cc3occ(C)c3cc12
InChIKey: KHEQLEGKKZNNTL-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09470
Assay: Blockade of peak K+ currents against Kv1.1 gene
Measurement: Kd = 56000 nM (pChEMBL 4.25)
Descriptors: MW 244.25, ALogP 2.99, HBA 4, HBD 0, PSA 52.58, QED 0.65
Compound (SMILES): O=C1Nc2ccccc2C(c2ccccc2F)=NC1CNc1cnc(Cl)cn1
InChIKey: PKPCNUPLPQWEMV-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to Cholecystokinin type A receptor in rat pancreas
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 395.82, ALogP 3.54, HBA 5, HBD 2, PSA 79.27, QED 0.71
Compound (SMILES): CCN(CC)c1ccc(NCC2CN=C(c3ccccc3F)c3ccccc3N2C)cc1C(F)(F)F
InChIKey: LUPBLOAPCZWAAX-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to Cholecystokinin type A receptor in rat pancreas
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 498.57, ALogP 6.46, HBA 4, HBD 1, PSA 30.87, QED 0.38
Compound (SMILES): O=C(NCC1N=C(c2ccccc2F)c2ccccc2NC1=O)c1ccsc1
InChIKey: BZBKMUBYKZFQOT-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to Cholecystokinin type A receptor in rat pancreas
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 393.44, ALogP 3.48, HBA 4, HBD 2, PSA 70.56, QED 0.71
Compound (SMILES): CN1c2ccccc2C(c2ccccc2F)=NCC1CNc1cccc(C(F)(F)F)c1
InChIKey: UCJYVPYJDOOMRP-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to Cholecystokinin type A receptor in rat pancreas
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 427.44, ALogP 5.61, HBA 3, HBD 1, PSA 27.63, QED 0.55
Compound (SMILES): O/N=C(\CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1
InChIKey: DMDHGXBNSOIHHP-HAVVHWLPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibitory against radioligand [3H]spiperone binding to rat striatal Dopamine receptor D2
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 361.4, ALogP 2.54, HBA 6, HBD 1, PSA 64.85, QED 0.49
Compound (SMILES): COc1ccccc1Sc1ccc2nc(N)nc(N)c2n1
InChIKey: VANVLJHNCAROHB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Pneumocystis carinii
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 299.36, ALogP 2.35, HBA 7, HBD 2, PSA 99.94, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c(I)c1
InChIKey: MSEIQUGBFWRALP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 1755 nM (pChEMBL 5.760000228881836)
Descriptors: MW 528.22, ALogP 2.43, HBA 4, HBD 2, PSA 106.33, QED 0.28
Compound (SMILES): Cn1nc(S(N)(=O)=O)sc1=NS(=O)(=O)C(F)(F)F
InChIKey: TUDRWVDXIQKGIO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 326.3, ALogP -1.12, HBA 7, HBD 1, PSA 124.48, QED 0.74
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)C(F)(F)F)s1
InChIKey: JHGJJWFACYMJQC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 59800 nM (pChEMBL 4.21999979019165)
Descriptors: MW 312.28, ALogP -0.55, HBA 7, HBD 2, PSA 132.11, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(COS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIKey: SXRDAZRGQNDIGS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 669.33, ALogP 5.15, HBA 5, HBD 1, PSA 103.53, QED 0.26
Compound (SMILES): COc1cc(OC)cc(C(=O)c2cc3cc(OC)ccc3[nH]2)c1
InChIKey: XAQONWJORJYSDY-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization.
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 311.34, ALogP 3.42, HBA 4, HBD 1, PSA 60.55, QED 0.73
Compound (SMILES): COc1ccc2[nH]c(C(=O)c3cccc([N+](=O)[O-])c3C)cc2c1
InChIKey: DBFWCTWFWCTPDA-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.31, ALogP 3.62, HBA 4, HBD 1, PSA 85.23, QED 0.45
Compound (SMILES): CCCCN1C(=O)C2Cc3c([nH]c4ccccc34)C(c3ccc(OC)cc3)N2C1=O
InChIKey: XWBJKKIHTRCECR-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: In vitro inhibitory activity against bovine phosphodiesterase 5
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 403.48, ALogP 4.25, HBA 3, HBD 1, PSA 65.64, QED 0.65
Compound (SMILES): CC1Cc2c(OCc3cc4ccccc4cn3)ccc3c2c(c(CSc2ccccc2C(=O)O)n3Cc2ccc(Cl)cc2)S1
InChIKey: HPKQNZGKDGRORX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of Human 5-lipoxygenase
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 637.23, ALogP 9.5, HBA 6, HBD 1, PSA 64.35, QED 0.16