lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CCCCc1ccc2ccccc2c1O
InChIKey: RWFZKVHMFCNDEQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 244.29, ALogP 3.34, HBA 2, HBD 2, PSA 57.53, QED 0.79
Compound (SMILES): N#Cc1c(N)nc(SCc2ncc[nH]2)c(C#N)c1-c1ccc(O)cc1
InChIKey: OFHKDLYFKPBXER-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against human adenosine A1 receptor expressed in CHO cells using [3H]DPCPX
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 348.39, ALogP 2.8, HBA 7, HBD 3, PSA 135.4, QED 0.62
Compound (SMILES): CCc1cccc(CC)c1N(C)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: ZDGQZBNPWPRKMF-ICTSCBFQSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human Endothelin A receptor (hET -A)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 544.65, ALogP 5.05, HBA 6, HBD 1, PSA 88.54, QED 0.4
Compound (SMILES): Cc1c(Sc2ccc(Cl)cc2)[nH]c2nc(N)nc(N)c12
InChIKey: PDRGTQJDCURYCI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Dihydrofolate reductase from Pneumocystis carinii (Pneumocystis carinii)
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 305.79, ALogP 3.24, HBA 5, HBD 3, PSA 93.61, QED 0.68
Compound (SMILES): Cc1c(Sc2cccc3ccccc23)[nH]c2nc(N)nc(N)c12
InChIKey: FHGCNTCLPBNZQO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Dihydrofolate reductase from Pneumocystis carinii (Pneumocystis carinii)
Measurement: IC50 = 37300 nM (pChEMBL 4.429999828338623)
Descriptors: MW 321.41, ALogP 3.74, HBA 5, HBD 3, PSA 93.61, QED 0.52
Compound (SMILES): O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c2c(nn1-c1ccc(F)cc1)C(Cc1ccc3ccccc3c1)CCC2.[Na+]
InChIKey: FIEODVVWMHUJRH-NXVPJWEESA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against partially purified rat liver HMG-CoA reductase in vitro; 0.0050-0.016
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 514.6, ALogP 5.43, HBA 5, HBD 3, PSA 95.58, QED 0.28
Compound (SMILES): O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c2c(nn1-c1ccc(F)cc1)C(Cc1cccc3ccccc13)CCC2.[Na+]
InChIKey: VKVHEOITJSROSG-CHZGDTAKSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against partially purified rat liver HMG-CoA reductase in vitro; 0.021-0.036
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 514.6, ALogP 5.43, HBA 5, HBD 3, PSA 95.58, QED 0.28
Compound (SMILES): CC(C)CC(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)NO
InChIKey: STWCTQDLUUVJMC-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 428.27, ALogP 2.25, HBA 4, HBD 3, PSA 95.5, QED 0.31
Compound (SMILES): CN1CC[C@@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3N(C)[C@@H]12.O=C(O)C(O)C(O)C(=O)O
InChIKey: XKKPTCVQEJZDGT-VDWUQFQWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Ex vivo inhibition of human erythrocyte Acetylcholinesterase.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 337.42, ALogP 3.67, HBA 4, HBD 1, PSA 44.81, QED 0.91
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)O[C@@H]1N2C
InChIKey: CNBHDDBNEKKMJH-ZFWWWQNUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Ex vivo inhibition of human erythrocyte Acetylcholinesterase.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 291.35, ALogP 1.71, HBA 5, HBD 1, PSA 54.04, QED 0.85
Compound (SMILES): CN1CC[C@@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3N(C)[C@H]2O1
InChIKey: JMNTUMBNMVKSOA-ICSRJNTNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Ex vivo inhibition of human erythrocyte Acetylcholinesterase.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 353.42, ALogP 3.6, HBA 5, HBD 1, PSA 54.04, QED 0.89
Compound (SMILES): CN[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: NTWVQPHTOUKMDI-YFKPBYRVSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory concentration against inducible nitric acid synthase
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 188.23, ALogP -1.08, HBA 3, HBD 5, PSA 111.23, QED 0.21
Compound (SMILES): Cc1cc(Cc2ccccc2)c(O)c2ccccc12
InChIKey: GHOKVAYXZVPXQT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 248.32, ALogP 4.44, HBA 1, HBD 1, PSA 20.23, QED 0.71
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3cccc(O)c3)(c3ccccc3)CC2=O)c(C(C)(C)C)cc1CO
InChIKey: LFNYQBJJMYTMSM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition activity against HIV-1 protease. 
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 518.68, ALogP 6.83, HBA 6, HBD 3, PSA 86.99, QED 0.32
Compound (SMILES): NCC(=O)NCC(=O)Nc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O
InChIKey: NRCMFZQPVYGEKN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 399.84, ALogP -2.35, HBA 7, HBD 5, PSA 204.54, QED 0.35
Compound (SMILES): NCC(=O)NCC(=O)Nc1c(S(N)(=O)=O)cc(S(N)(=O)=O)c(Cl)c1Cl
InChIKey: NFGGAIZJSZLPOX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 434.28, ALogP -1.7, HBA 7, HBD 5, PSA 204.54, QED 0.35
Compound (SMILES): COc1cccc(-c2c(C#N)c(N)nc(SCc3ncc[nH]3)c2C#N)c1
InChIKey: MDNFSVVHVIXDDI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against human adenosine A1 receptor expressed in CHO cells using [3H]DPCPX
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 362.42, ALogP 3.1, HBA 7, HBD 2, PSA 124.4, QED 0.67
Compound (SMILES): NCC(=O)NCC(=O)Nc1ccc(S(N)(=O)=O)cc1I
InChIKey: YTDKLNFVUZEWBQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 412.21, ALogP -1.05, HBA 5, HBD 4, PSA 144.38, QED 0.46
Compound (SMILES): CCCCCCc1nc2[nH]cnc2c2nc(-c3ccccc3)nn12
InChIKey: FXPQXNWVRJVPNB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 binding to human Adenosine A2A receptor expressed in HEK293 cells
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 320.4, ALogP 3.79, HBA 5, HBD 1, PSA 71.76, QED 0.55
Compound (SMILES): CCOc1ccccc1Cc1ccc2ccccc2c1O
InChIKey: DFCOUQDSJZFNGJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 278.35, ALogP 4.53, HBA 2, HBD 1, PSA 29.46, QED 0.76
Compound (SMILES): CCOc1ccc(Cc2ccc3ccccc3c2O)cc1
InChIKey: YYFKPFDHALEREI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 278.35, ALogP 4.53, HBA 2, HBD 1, PSA 29.46, QED 0.76
Compound (SMILES): O=C1C=C(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc21
InChIKey: YDINUAOQDOVOBR-UHFFFAOYSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory activity against human cytomegalovirus (HCMV) protease was evaluated
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 315.31, ALogP 2.61, HBA 5, HBD 0, PSA 94.35, QED 0.63
Compound (SMILES): CS(=O)(=O)c1ccc(C2=CC(=O)c3ccccc3S2(=O)=O)cc1
InChIKey: VUEIQIDZBNSAIR-UHFFFAOYSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory activity against human cytomegalovirus (HCMV) protease was evaluated
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 348.4, ALogP 2.1, HBA 5, HBD 0, PSA 85.35, QED 0.83
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(=O)c3ccccc3s2)cc1
InChIKey: UGWOPZMSLDOEQW-UHFFFAOYSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory activity against human cytomegalovirus (HCMV) protease was evaluated
Measurement: IC50 > 34000 nM (pChEMBL 4.468999862670898)
Descriptors: MW 316.4, ALogP 3.33, HBA 4, HBD 0, PSA 51.21, QED 0.73
Compound (SMILES): O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c2c(nn1-c1ccc(F)cc1)C(CCc1ccccc1)CCC2.[Na+]
InChIKey: KTKMUFSXCHJYSC-QETRRQQISA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against partially purified rat liver HMG-CoA reductase in vitro; 0.41-0.73
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 478.56, ALogP 4.66, HBA 5, HBD 3, PSA 95.58, QED 0.39
Compound (SMILES): COc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)Nc2cc(C)ccc2C)cc1
InChIKey: KNUFDNSKLOOTIB-OFEZKSIWSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human Endothelin A receptor (hET -A)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 502.57, ALogP 4.52, HBA 6, HBD 2, PSA 97.33, QED 0.49
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CC2CC(CN3CCCCC3=O)=NO2)CC1
InChIKey: LJTAXDQCGDWIMS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity was determined against Dopamine receptor D2 using [3H]spiperone
Measurement: Ki = 1841 nM (pChEMBL 5.739999771118164)
Descriptors: MW 414.55, ALogP 2.75, HBA 6, HBD 0, PSA 57.61, QED 0.69
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: PYMSCFFQHVXABZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity for rat striatal Dopamine receptor D2 labeled with [3H]spiperone
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 426.59, ALogP 3.52, HBA 6, HBD 0, PSA 56.75, QED 0.69
Compound (SMILES): CC(C)(C)c1ccc(CC2CCCc3c2nn(-c2ccc(F)cc2)c3/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])cc1.[Na+]
InChIKey: HWKHDANBJXXOLO-WBGHPKAESA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against partially purified rat liver HMG-CoA reductase in vitro; 0.0040-0.053
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 520.65, ALogP 5.57, HBA 5, HBD 3, PSA 95.58, QED 0.34
Compound (SMILES): CC(C)c1ccc(CC2CCCc3c2nn(-c2ccc(F)cc2)c3/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])cc1.[Na+]
InChIKey: ZCGZXYAMLCYUOF-DVCMQDRYSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against partially purified rat liver HMG-CoA reductase in vitro; 0.0040-0.053
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 506.62, ALogP 5.4, HBA 5, HBD 3, PSA 95.58, QED 0.34
Compound (SMILES): NCC(=O)NCC(=O)Nc1ccc(S(N)(=O)=O)cc1Br
InChIKey: MVXZAZWSOHXEFV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 365.21, ALogP -0.89, HBA 5, HBD 4, PSA 144.38, QED 0.54
Compound (SMILES): CC(C)C(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)NO
InChIKey: JCUTWTFOYUXMPS-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 414.25, ALogP 1.86, HBA 4, HBD 3, PSA 95.5, QED 0.34
Compound (SMILES): C=C/C(C)=C\C1(C)SC(O)=C(C)C1=O
InChIKey: HGCGJTZCWZFGBT-SREVYHEPSA-N
Target: Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNG3
Assay: In vitro inhibitory activity against the recombinant Mycobacterium tuberculosis Beta-ketoacyl-ACP synthase III mtFabH condensing enzyme.
Measurement: IC50 = 74900 nM (pChEMBL 4.130000114440918)
Descriptors: MW 210.3, ALogP 2.98, HBA 3, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): CC(C(=O)NO)N(Cc1ccccc1Cl)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: DUCBSHDQTBWWLC-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 510.76, ALogP 3.79, HBA 4, HBD 2, PSA 86.71, QED 0.32
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc([N+](=O)[O-])cc2)C(C)C(=O)NO)cc1
InChIKey: HLJHTDAQDAFOFS-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 409.42, ALogP 1.69, HBA 7, HBD 2, PSA 139.08, QED 0.38
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2noc3ccccc23)CC1
InChIKey: GTBBDTAARHMEGQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity for rat striatal Dopamine receptor D2 labeled with [3H]spiperone
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 424.55, ALogP 3.44, HBA 6, HBD 0, PSA 69.89, QED 0.52
Compound (SMILES): CCOC(=O)c1ccc2c(c1)C(=O)C=C(c1ccc([N+](=O)[O-])cc1)S2(=O)=O
InChIKey: WFOWPVICNVQRMY-UHFFFAOYSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory activity against human cytomegalovirus (HCMV) protease was evaluated
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 387.37, ALogP 2.78, HBA 7, HBD 0, PSA 120.65, QED 0.45
Compound (SMILES): COc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)Nc2ccc(C)c(C)c2)cc1
InChIKey: ZHWQNJCSTDEVGM-QPVYNBJUSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human Endothelin A receptor (hET -A)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 502.57, ALogP 4.52, HBA 6, HBD 2, PSA 97.33, QED 0.49
Compound (SMILES): Cc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C.O=C(O)C(O)C(O)C(=O)O
InChIKey: LCEOVUVFCFFNQH-DGXMUYMBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Ex vivo inhibition of human erythrocyte Acetylcholinesterase.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 351.45, ALogP 3.98, HBA 4, HBD 1, PSA 44.81, QED 0.89
Compound (SMILES): Oc1nc2cc(Cl)cnc2nc1O
InChIKey: YFWLSZXJLSPXTO-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of DAAO in porcine kidney homogenate using D-alanine as substrate assessed as pyruvate production incubated for 5 mins by microplate reader analysis
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 197.58, ALogP 1.09, HBA 5, HBD 2, PSA 79.13, QED 0.66
Compound (SMILES): O=[N+]([O-])c1ccc2cc(NS(=O)(=O)C(F)(F)F)c(O)nc2c1
InChIKey: QBCVGLJGAYPHNK-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of binding of [3H]DCKA to N-methyl-D-aspartate glutamate receptor 1 in rat brain membrane
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 337.24, ALogP 2.11, HBA 6, HBD 2, PSA 122.43, QED 0.65
Compound (SMILES): O=S(=O)(NO)c1ccc(Br)cc1
InChIKey: PORUPJYSNWMWCH-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: Ki = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 252.09, ALogP 1.12, HBA 3, HBD 2, PSA 66.4, QED 0.77
Compound (SMILES): O=C1SC2(CCCC2)C(=O)N1CCCCN1CCCN(c2noc3ccccc23)CC1
InChIKey: FOWNWEAIIITWBW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity for rat striatal Dopamine receptor D2 labeled with [3H]spiperone
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 442.59, ALogP 4.13, HBA 7, HBD 0, PSA 69.89, QED 0.62
Compound (SMILES): COc1ccccc1Sc1[nH]c2nc(N)nc(N)c2c1C
InChIKey: WRYKYFPFYKSJNN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Dihydrofolate reductase from Pneumocystis carinii (Pneumocystis carinii)
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 301.38, ALogP 2.59, HBA 6, HBD 3, PSA 102.84, QED 0.69
Compound (SMILES): Cc1ccc(CC2CCCc3c2nn(-c2ccc(F)cc2)c3/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])cc1.[Na+]
InChIKey: FXDXAQIXMDAHON-LAQCQPCZSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against partially purified rat liver HMG-CoA reductase in vitro; 0.021-0.036
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 478.56, ALogP 4.58, HBA 5, HBD 3, PSA 95.58, QED 0.42
Compound (SMILES): CC(C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: DJASZHFLBWUJAJ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 469.34, ALogP 2.38, HBA 6, HBD 2, PSA 129.85, QED 0.16
Compound (SMILES): CC(C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: UGZOJBSDACNWAB-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 521.31, ALogP 3.05, HBA 6, HBD 2, PSA 129.85, QED 0.22
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)C21
InChIKey: PCZOHLXUXFIOCF-YIHZSZSYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized, purified rat liver HMG-CoA reductase.
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 404.55, ALogP 4.2, HBA 5, HBD 1, PSA 72.83, QED 0.67
Compound (SMILES): COc1ccc(Sc2[nH]c3nc(N)nc(N)c3c2C)cc1
InChIKey: MEEJAHCUJQZESD-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against Dihydrofolate reductase from Toxoplasma gondii (Toxoplasma gondii)
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 301.38, ALogP 2.59, HBA 6, HBD 3, PSA 102.84, QED 0.69
Compound (SMILES): COc1ccc(OC)c(Sc2[nH]c3nc(N)nc(N)c3c2C)c1
InChIKey: IFIQXNYLZYPKJD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Dihydrofolate reductase from Pneumocystis carinii (Pneumocystis carinii)
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 331.4, ALogP 2.6, HBA 7, HBD 3, PSA 112.07, QED 0.67
Compound (SMILES): Fc1cccc2nc(N3CCNCC3)c3cccn3c12
InChIKey: WTIHQLOVALBPDM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of radiolabeled [3H]-8-OH-DPAT ligand binding to 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 270.31, ALogP 2.04, HBA 4, HBD 1, PSA 32.57, QED 0.73
Compound (SMILES): NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)CC(c2cccnc2)c2ccc3c(c2)OCO3)CC1.O=C(O)C(F)(F)F
InChIKey: HIPPYWSIPBZZHJ-LHRMRAMVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of Thrombin
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 478.59, ALogP 2.96, HBA 6, HBD 2, PSA 106.78, QED 0.63
Compound (SMILES): CCCCC(NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: OWJBUBIIODEZRX-WKHAJUNXSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding ability determined by the displacement of [125I]ET1 from the human endothelin A receptor
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 544.65, ALogP 5.31, HBA 6, HBD 2, PSA 97.33, QED 0.34
Compound (SMILES): COc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)NC(C)c2ccccc2C)cc1.O=C(O)C(F)(F)F
InChIKey: WFJQIZIBWNDMCF-NEAGGNQDSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding ability determined by the displacement of [125I]ET1 from the human endothelin A receptor
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 516.59, ALogP 4.45, HBA 6, HBD 2, PSA 97.33, QED 0.46
Compound (SMILES): CCc1ccccc1C(NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OCCOC(C)C)cc1)c1ccccc1C.O=C(O)C(F)(F)F
InChIKey: UYPFFMVVDMLADI-SGZIUYKWSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding ability determined by the displacement of [125I]ET1 from the human endothelin A receptor
Measurement: IC50 = 14270 nM (pChEMBL 4.849999904632568)
Descriptors: MW 678.83, ALogP 6.84, HBA 7, HBD 2, PSA 106.56, QED 0.14
Compound (SMILES): CCOC(=O)CCc1ccc2ccccc2c1O
InChIKey: AQZBITOADVVNBT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 244.29, ALogP 3.04, HBA 3, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): CCOC(=O)/C=C/c1ccc2ccccc2c1O
InChIKey: GKOQVDAGVTZSIE-MDZDMXLPSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 242.27, ALogP 3.12, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccccc3)(c3ccc(OCCO)cc3)CC2=O)c(C(C)(C)C)cc1CO
InChIKey: MMZRAXYZGIRUHN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition activity against HIV-1 protease. 
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 562.73, ALogP 6.49, HBA 7, HBD 3, PSA 96.22, QED 0.26
Compound (SMILES): C#CCN(Cc1cc2c(O)nc(C)nc2cc1Br)c1ccc(C(=O)NCc2cccnc2)cc1
InChIKey: SHNBLWMBWXIKMR-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Growth inhibitory activity against mouse lymphoblastoid L1210TS cell line was determined as inhibition of thymidylate synthase
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 516.4, ALogP 4.37, HBA 6, HBD 2, PSA 91.24, QED 0.35
Compound (SMILES): CCCCc1cc(C(=O)N[C@@H](CCSC)C(=O)O)c(-c2ccccc2C)cc1COc1cccnc1
InChIKey: SDTSWKWFVJARDM-MHZLTWQESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of farnesyltransferase purified from bovine brain using scintillation proximity assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 506.67, ALogP 5.91, HBA 5, HBD 2, PSA 88.52, QED 0.3
Compound (SMILES): CN(CC(=O)Nc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O)C(=N)N
InChIKey: OGXPLQPIIFXSCV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 398.85, ALogP -1.6, HBA 6, HBD 5, PSA 202.53, QED 0.29
Compound (SMILES): CN(CC(=O)NNc1ccc(S(N)(=O)=O)cc1)C(=N)N
InChIKey: PDYBROWIKLFHOG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 300.34, ALogP -1.4, HBA 5, HBD 5, PSA 154.4, QED 0.26
Compound (SMILES): CN(CC(=O)Nc1nccc(Nc2ccc(S(N)(=O)=O)cc2)n1)C(=N)N
InChIKey: SVOBVHOTNXSTLW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 378.42, ALogP -0.37, HBA 7, HBD 5, PSA 180.18, QED 0.33
Compound (SMILES): C[C@@H]1C(=O)N(C(=O)NCc2ccccc2)[C@@H]1Oc1ccc(C(=O)O)cc1
InChIKey: BRYGRWNTDBRNDJ-SJKOYZFVSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Concentration required to inhibit the mutant alpha-Ala HCMV protease by 50% was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.36, ALogP 2.48, HBA 4, HBD 2, PSA 95.94, QED 0.8
Compound (SMILES): CCCCc1nc2[nH]cnc2c2nc(-c3ccc(N(C)C)cc3)nn12
InChIKey: KYKFWXJBEABAMM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA binding to human Adenosine A3 receptor expressed in HEK293 cells
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 335.42, ALogP 3.08, HBA 6, HBD 1, PSA 75, QED 0.61
Compound (SMILES): NCC(=O)NCC(=O)Nc1ccc(S(N)(=O)=O)cc1Cl
InChIKey: UTKXBWYLJAZDMR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 320.76, ALogP -1, HBA 5, HBD 4, PSA 144.38, QED 0.55
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(CN(Cc2ccccc2)Cc2nccs2)cc1-c1ccccc1C)C(=O)O
InChIKey: KVCDBPGOKYXVEC-NDEPHWFRSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of farnesyltransferase purified from bovine brain using scintillation proximity assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 559.76, ALogP 6.26, HBA 6, HBD 2, PSA 82.53, QED 0.2
Compound (SMILES): CCCCc1nc2[nH]cnc2c2nc(-c3ccc(OCC)cc3)nn12
InChIKey: JSVCNDDQYUWICG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 binding to human Adenosine A2A receptor expressed in HEK293 cells
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 336.4, ALogP 3.41, HBA 6, HBD 1, PSA 80.99, QED 0.58
Compound (SMILES): CCCCc1nc2[nH]cnc2c2nc(-c3ccc(OC)cc3)nn12
InChIKey: MQQDQTRQZFWLNZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 binding to human Adenosine A2A receptor expressed in HEK293 cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 322.37, ALogP 3.02, HBA 6, HBD 1, PSA 80.99, QED 0.61
Compound (SMILES): CCCc1nc2[nH]cnc2c2nc(-c3ccccc3)nn12
InChIKey: PLBAAFYUPQVOCF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 binding to human Adenosine A2A receptor expressed in HEK293 cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 278.32, ALogP 2.62, HBA 5, HBD 1, PSA 71.76, QED 0.62
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(CNc2cccnc2)cc1-c1ccccc1C)C(=O)O
InChIKey: MMCJARKTEMMIEM-QHCPKHFHSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of farnesyltransferase from bovine brain
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 449.58, ALogP 4.61, HBA 5, HBD 3, PSA 91.32, QED 0.42
Compound (SMILES): Oc1c(Cc2ccccc2)cccc1Cc1ccccc1
InChIKey: DUCSXVAAPCQAEP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 274.36, ALogP 4.57, HBA 1, HBD 1, PSA 20.23, QED 0.74
Compound (SMILES): OC(c1ccccc1)c1ccc2ccccc2c1
InChIKey: RVWPQZWRXDGDCG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 234.3, ALogP 3.92, HBA 1, HBD 1, PSA 20.23, QED 0.71
Compound (SMILES): CN(CC(=O)Nc1nnc(S(N)(=O)=O)s1)C(=N)N
InChIKey: UGKZABQBFUBOFG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 293.33, ALogP -2.05, HBA 7, HBD 4, PSA 168.15, QED 0.28
Compound (SMILES): O=C(O)c1ccc(O[C@@H]2CC(=O)N2C(=O)NCc2ccccc2)cc1
InChIKey: BTBJESYDKWWNRJ-MRXNPFEDSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Concentration required to inhibit the mutant alpha-Ala HCMV protease by 50% was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.34, ALogP 2.23, HBA 4, HBD 2, PSA 95.94, QED 0.81
Compound (SMILES): CC1=C(O)C(C)(Cc2ccc(C(C)(C)C)cc2)SC1=O
InChIKey: DUIZIHUDYQARQY-UHFFFAOYSA-N
Target: Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNG3
Assay: Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 290.43, ALogP 4.39, HBA 3, HBD 1, PSA 37.3, QED 0.88
Compound (SMILES): OC(CCCN1CCN(c2nsc3ccccc23)CC1)c1ccc(F)cc1
InChIKey: UIHHLYXRHNSTAF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity for rat striatal Dopamine receptor D2 labeled with [3H]spiperone
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 385.51, ALogP 4.07, HBA 5, HBD 1, PSA 39.6, QED 0.69
Compound (SMILES): O=c1cc(-c2ccccc2)[s+]([O-])c2ccccc12
InChIKey: QGMPXYBAXDVOTR-UHFFFAOYSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory activity against human cytomegalovirus (HCMV) protease was evaluated
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 254.31, ALogP 3.59, HBA 2, HBD 0, PSA 40.13, QED 0.62
Compound (SMILES): O=C(CCCN1CCN(c2noc3ccccc23)CC1)c1ccc(F)cc1
InChIKey: DRWPDXAVBOPONN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity for rat striatal Dopamine receptor D2 labeled with [3H]spiperone
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 367.42, ALogP 3.75, HBA 5, HBD 0, PSA 49.58, QED 0.62
Compound (SMILES): O=C(CCCN1CCN(c2nsc3ccccc23)CC1)c1ccc(F)cc1
InChIKey: ZTJFXMFDIVEETC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity for rat striatal Dopamine receptor D2 labeled with [3H]spiperone
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 383.49, ALogP 4.22, HBA 5, HBD 0, PSA 36.44, QED 0.6
Compound (SMILES): NCC(=O)NCC(=O)Nc1ccc(S(N)(=O)=O)cc1F
InChIKey: PXWCLJRIMWHVSS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 304.3, ALogP -1.51, HBA 5, HBD 4, PSA 144.38, QED 0.52
Compound (SMILES): Cc1ccc(C)c2c(O)c(Cc3ccccc3)ccc12
InChIKey: MYMDEADWTCWLJG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 262.35, ALogP 4.75, HBA 1, HBD 1, PSA 20.23, QED 0.71
Compound (SMILES): CCCCc1nc2[nH]cnc2c2nc(-c3ccc(SC)cc3)nn12
InChIKey: MPGILOKFHVTRBA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA binding to human Adenosine A3 receptor expressed in HEK293 cells
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 338.44, ALogP 3.73, HBA 6, HBD 1, PSA 71.76, QED 0.56
Compound (SMILES): CCCCc1nc2[nH]cnc2c2nc(-c3ccc(OCCC)cc3)nn12
InChIKey: ODRIUSPRMZPRHG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA binding to human Adenosine A3 receptor expressed in HEK293 cells
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 350.43, ALogP 3.8, HBA 6, HBD 1, PSA 80.99, QED 0.55
Compound (SMILES): COc1ccc(-c2c(C#N)c(N)nc(SCc3ncc[nH]3)c2C#N)cc1
InChIKey: BCWROVBBUOSFGD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against human adenosine A1 receptor expressed in CHO cells using [3H]DPCPX
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 362.42, ALogP 3.1, HBA 7, HBD 2, PSA 124.4, QED 0.67
Compound (SMILES): N#Cc1c(N)nc(SCc2ncc[nH]2)c(C#N)c1-c1cccc(O)c1
InChIKey: YZZLLEXNNOPPIX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against human adenosine A1 receptor expressed in CHO cells using [3H]DPCPX
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 348.39, ALogP 2.8, HBA 7, HBD 3, PSA 135.4, QED 0.62
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(CN(Cc2ccccc2)c2cncnc2)cc1-c1ccccc1C)C(=O)O
InChIKey: QOYQTCCJBBAVRY-LJAQVGFWSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of farnesyltransferase purified from bovine brain using scintillation proximity assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 540.69, ALogP 5.59, HBA 6, HBD 2, PSA 95.42, QED 0.24
Compound (SMILES): COc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)Nc2c(C(C)C)cccc2C(C)C)cc1
InChIKey: IJWIKFGUGIKEKW-FUKIBTTHSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human Endothelin A receptor (hET -A)
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 558.68, ALogP 6.15, HBA 6, HBD 2, PSA 97.33, QED 0.33
Compound (SMILES): CCCc1cccc(CCC)c1NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: UJPMGYUNKDMJEA-FUKIBTTHSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human Endothelin A receptor (hET -A)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 558.68, ALogP 5.81, HBA 6, HBD 2, PSA 97.33, QED 0.31
Compound (SMILES): CCCc1cccc(CC)c1NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: APXDEEHRWJDGMC-ICTSCBFQSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human Endothelin A receptor (hET -A)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 544.65, ALogP 5.42, HBA 6, HBD 2, PSA 97.33, QED 0.35
Compound (SMILES): NCC(=O)NCC(=O)Nc1ccccc1S(N)(=O)=O
InChIKey: ILJKBQJSUDBVBH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 286.31, ALogP -1.65, HBA 5, HBD 4, PSA 144.38, QED 0.51
Compound (SMILES): CCCCCc1cc(C(=O)N[C@@H](CCSC)C(=O)O)c(-c2ccccc2C)cc1COc1cccnc1
InChIKey: VGKAHQNVPISBEI-NDEPHWFRSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of farnesyltransferase purified from bovine brain using scintillation proximity assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 520.7, ALogP 6.3, HBA 5, HBD 2, PSA 88.52, QED 0.24
Compound (SMILES): CSCC[C@H](NC(=O)c1cc(CC(C)C)c(COc2cccnc2)cc1-c1ccccc1C)C(=O)O
InChIKey: SFVNRLLJGJSIKK-MHZLTWQESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of farnesyltransferase purified from bovine brain using scintillation proximity assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 506.67, ALogP 5.77, HBA 5, HBD 2, PSA 88.52, QED 0.32
Compound (SMILES): COc1cc2ccc(Cc3ccccc3)c(O)c2cc1OC
InChIKey: LXHXNDJLDMXULY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 294.35, ALogP 4.15, HBA 3, HBD 1, PSA 38.69, QED 0.79
Compound (SMILES): COc1ccc2ccc(Cc3ccccc3)c(O)c2c1
InChIKey: VJZLFKYTZHSIIL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 264.32, ALogP 4.14, HBA 2, HBD 1, PSA 29.46, QED 0.77
Compound (SMILES): NCC(=O)NCC(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: LQFFPNBPFAGMFH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 314.37, ALogP -1.93, HBA 5, HBD 4, PSA 144.38, QED 0.46
Compound (SMILES): NCC(=O)NCC(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIKey: SAHGEZSCUXWMSX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 300.34, ALogP -1.97, HBA 5, HBD 4, PSA 144.38, QED 0.48
Compound (SMILES): CC(=O)O[C@H]1N(C(=O)NCc2ccccc2)C(=O)C1(C)C
InChIKey: CSCPXXRLQDJLJS-CYBMUJFWSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Concentration required to inhibit the mutant alpha-Ala HCMV protease by 50% was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 290.32, ALogP 1.65, HBA 4, HBD 1, PSA 75.71, QED 0.68
Compound (SMILES): NCC(=O)NCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: LKLAHBJKYSFGJS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 286.31, ALogP -1.65, HBA 5, HBD 4, PSA 144.38, QED 0.51
Compound (SMILES): NCC(=O)NCC(=O)Nc1cccc(S(N)(=O)=O)c1
InChIKey: GNBSAHWWSPQFBO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 286.31, ALogP -1.65, HBA 5, HBD 4, PSA 144.38, QED 0.51
Compound (SMILES): CC(C)c1cccc2c1S(=O)(=O)C(c1ccc([N+](=O)[O-])cc1)=CC2=O
InChIKey: HNBGPRUUGXCRRG-UHFFFAOYSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory activity against human cytomegalovirus (HCMV) protease was evaluated
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 357.39, ALogP 3.73, HBA 5, HBD 0, PSA 94.35, QED 0.62
Compound (SMILES): O=C1C=C(Cc2ccccc2)C(=O)c2ccccc21
InChIKey: NRKPHAPQMRHQNY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 248.28, ALogP 3.23, HBA 2, HBD 0, PSA 34.14, QED 0.82
Compound (SMILES): CC(=O)Oc1c(Cc2ccccc2)ccc2ccccc12
InChIKey: KBDVWYWSVGFYPO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 276.34, ALogP 4.36, HBA 2, HBD 0, PSA 26.3, QED 0.52
Compound (SMILES): O=C(Cl)C1=Cc2ccccc2CC1=O
InChIKey: XORKLRHFDSKKQF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human monoamine oxidase (MAO A)
Measurement: IC50 = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 206.63, ALogP 1.96, HBA 2, HBD 0, PSA 34.14, QED 0.52
Compound (SMILES): COc1cccc2c(O)c(Cc3ccccc3)ccc12
InChIKey: LCJHJYAHVAYNBF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 264.32, ALogP 4.14, HBA 2, HBD 1, PSA 29.46, QED 0.77
Compound (SMILES): Oc1c(Cc2cccnc2)ccc2ccccc12
InChIKey: OFHSFXQHQJBJKO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 235.29, ALogP 3.53, HBA 2, HBD 1, PSA 33.12, QED 0.74
Compound (SMILES): CCNC(=O)N1C(=O)C[C@H]1OC(C)=O
InChIKey: IEASISUHBALLMZ-SSDOTTSWSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Concentration required to inhibit the mutant alpha-Ala HCMV protease by 50% was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 200.19, ALogP -0.16, HBA 4, HBD 1, PSA 75.71, QED 0.5
Compound (SMILES): CCCCNC(=O)N1C(=O)C[C@H]1OC(C)=O
InChIKey: ZAPQRWXWQSGTSJ-SECBINFHSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Concentration required to inhibit the mutant alpha-Ala HCMV protease by 50% was determined
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 228.25, ALogP 0.62, HBA 4, HBD 1, PSA 75.71, QED 0.43
Compound (SMILES): Cc1cccc2c1C(=O)C=C(c1ccc([N+](=O)[O-])cc1)S2(=O)=O
InChIKey: PBZZZLZQTUMYNE-UHFFFAOYSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory activity against human cytomegalovirus (HCMV) protease was evaluated
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 329.33, ALogP 2.91, HBA 5, HBD 0, PSA 94.35, QED 0.62
Compound (SMILES): Cc1cccc2c1S(=O)(=O)C(c1ccc([N+](=O)[O-])cc1)=CC2=O
InChIKey: PXDUNLZMHOXNEU-UHFFFAOYSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory activity against human cytomegalovirus (HCMV) protease was evaluated
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 329.33, ALogP 2.91, HBA 5, HBD 0, PSA 94.35, QED 0.62
Compound (SMILES): CC(C)(C)C1=CC(=O)c2ccccc2S1(=O)=O
InChIKey: AHHAVJAAEOFHJB-UHFFFAOYSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory activity against human cytomegalovirus (HCMV) protease was evaluated
Measurement: IC50 > 34000 nM (pChEMBL 4.468999862670898)
Descriptors: MW 250.32, ALogP 2.59, HBA 3, HBD 0, PSA 51.21, QED 0.71
Compound (SMILES): Cc1ccc2c(c1)C=C(C(=O)Cl)C(=O)C2
InChIKey: QVOYZXHTFPOKJV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human monoamine oxidase (MAO A)
Measurement: IC50 = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 220.66, ALogP 2.27, HBA 2, HBD 0, PSA 34.14, QED 0.54
Compound (SMILES): O=C(O)C1=Cc2cc([N+](=O)[O-])ccc2CC1=O
InChIKey: JRADPUSEXHKYKE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human monoamine oxidase (MAO A)
Measurement: IC50 = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 233.18, ALogP 1.19, HBA 4, HBD 1, PSA 97.51, QED 0.47
Compound (SMILES): CCCCc1nc2[nH]cnc2c2nc(-c3cccc(C)c3)nn12
InChIKey: SSTQNDMKRISULN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 binding to human Adenosine A2A receptor expressed in HEK293 cells
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 306.37, ALogP 3.32, HBA 5, HBD 1, PSA 71.76, QED 0.63
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2nc3ccccc3s2)CC1
InChIKey: LIMSWAKIMHSXNK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity for rat striatal Dopamine receptor D2 labeled with [3H]spiperone
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 440.61, ALogP 3.91, HBA 6, HBD 0, PSA 56.75, QED 0.5
Compound (SMILES): O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c2c(nn1-c1ccc(F)cc1)C(Cc1ccc(F)cc1)CCC2.[Na+]
InChIKey: WMYKXUNITIBFLB-OINHZWJRSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against partially purified rat liver HMG-CoA reductase in vitro; 0.16-0.24
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 482.53, ALogP 4.41, HBA 5, HBD 3, PSA 95.58, QED 0.42
Compound (SMILES): CC(C(=O)NO)N(Cc1ccccc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: IWTGCCHOUSDKHV-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 476.32, ALogP 3.14, HBA 4, HBD 2, PSA 86.71, QED 0.34