lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[S+]([O-])c1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1
InChIKey: CHEJRRFLVQYEME-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 366.55, ALogP 4.63, HBA 5, HBD 1, PSA 69.07, QED 0.8
Compound (SMILES): C=CCN(C)C(=O)O[C@H]1CC[C@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1
InChIKey: SOVOWIUCIZMLCR-WVPZODRTSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 ion channel. Measured in the Rb_Kv assay: [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel.
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 436.55, ALogP 4.56, HBA 4, HBD 1, PSA 67.87, QED 0.62
Compound (SMILES): COc1cccc2oc(-c3ccccc3)cc(=O)c12
InChIKey: XRQSPUXANRGDAV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human MDA-kb2 cells assessed as inhibition of DHT-induced luciferase activity by luciferase reporter gene assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 252.27, ALogP 3.47, HBA 3, HBD 0, PSA 39.44, QED 0.7
Compound (SMILES): N#CCCn1nc(-c2ccc(OCc3cccc(Cl)c3)cc2)oc1=O
InChIKey: ZAUIIVDZKKKCCP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory activity on rat brain by monoamine oxidase A (MAO-A)
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 355.78, ALogP 3.65, HBA 6, HBD 0, PSA 81.05, QED 0.67
Compound (SMILES): COc1ccccc1C(=O)NC[C@]1(c2ccccc2)CC[C@H](OC(=O)NCc2ccccc2)CC1
InChIKey: XGSXBCXWTMSUGA-YLIUREIVSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 ion channel. Measured in the Rb_Kv assay: [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel.
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 472.58, ALogP 5.23, HBA 4, HBD 2, PSA 76.66, QED 0.47
Compound (SMILES): C=CCN(C)C(=O)N[C@H]1CC[C@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1
InChIKey: XEEISPIUANSYFO-WVPZODRTSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 ion channel. Measured in the Rb_Kv assay: [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel.
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 435.57, ALogP 4.13, HBA 3, HBD 2, PSA 70.67, QED 0.61
Compound (SMILES): C=CCNC(=O)N[C@H]1CC[C@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1
InChIKey: DWUAIAOAUXYSMK-WBANQOEISA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 421.54, ALogP 3.79, HBA 3, HBD 3, PSA 79.46, QED 0.57
Compound (SMILES): COc1ccccc1C(=O)N(C)CC1(c2ccccc2)CCN(C(C)=O)CC1
InChIKey: CSTRXYJRQVDIPM-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 ion channel. Measured in the Rb_Kv assay: [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel.
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 380.49, ALogP 3.35, HBA 3, HBD 0, PSA 49.85, QED 0.8
Compound (SMILES): COc1ccc(COc2ccc(C3=NN(CCC#N)C(=O)CO3)cc2)cc1
InChIKey: NDEGVNVCCJNZEZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory activity on rat brain by monoamine oxidase A (MAO-A)
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 365.39, ALogP 2.71, HBA 6, HBD 0, PSA 84.15, QED 0.75
Compound (SMILES): COc1cccc(COc2ccc(C3=NN(CCC#N)C(=O)CO3)cc2)c1
InChIKey: VHRFJATVEVOOOT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory activity on rat brain by monoamine oxidase A (MAO-A)
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 365.39, ALogP 2.71, HBA 6, HBD 0, PSA 84.15, QED 0.75
Compound (SMILES): COc1ccccc1C(=O)NC[C@]1(c2ccccc2)CC[C@@H](NC(=O)c2ccccc2Br)CC1
InChIKey: ZIIGSJBHOKEGJT-XJTLEKEGSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 ion channel. Measured in the Rb_Kv assay: [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel.
Measurement: IC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 521.46, ALogP 5.5, HBA 3, HBD 2, PSA 67.43, QED 0.43
Compound (SMILES): COc1ccc2c(=O)cc(-c3ccc(C)cc3)oc2c1
InChIKey: OBNQAKAHHNLJHT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells by para-tyramine oxidation assay
Measurement: IC50 = 11340 nM (pChEMBL 4.949999809265137)
Descriptors: MW 266.3, ALogP 3.78, HBA 3, HBD 0, PSA 39.44, QED 0.71
Compound (SMILES): N#CCCN1N=C(c2ccc(OCc3cccc(Cl)c3)cc2)OCC1=O
InChIKey: SCPIZDAQSBLREP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory activity on rat brain by monoamine oxidase A (MAO-A)
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 369.81, ALogP 3.35, HBA 5, HBD 0, PSA 74.92, QED 0.78
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O
InChIKey: VVCYJFVTVHMTBV-HSZRJFAPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of Ikr current in isolated guinea pig myocytes during a 0.5 s voltage clamp step from -50 to -10 mV.
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 587.44, ALogP 6.16, HBA 3, HBD 1, PSA 61.77, QED 0.36
Compound (SMILES): COc1ccccc1C(=O)NCC1CCCCC1
InChIKey: BRPFZJZGVQJNBA-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 ion channel. Measured in the Rb_Kv assay: [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 247.34, ALogP 3.01, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): Cc1ccc(COc2ccc(C3=NN(CCC#N)C(=O)CO3)cc2)cc1
InChIKey: OBKMIXWYFYLVHW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity on rat brain MAO-B.
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 349.39, ALogP 3.01, HBA 5, HBD 0, PSA 74.92, QED 0.8
Compound (SMILES): COc1ccc(CC(C)N)cc1
InChIKey: NEGYEDYHPHMHGK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Affinity against 5-hydroxytryptamine 2B receptor in the isolated rat stomach fundus
Measurement: Kd = 6918.31 nM (pChEMBL 5.159999847412109)
Descriptors: MW 165.24, ALogP 1.58, HBA 2, HBD 1, PSA 35.25, QED 0.74
Compound (SMILES): N#CCCn1nc(-c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)oc1=S
InChIKey: JMLKIELBGUYKNC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory activity on rat brain by monoamine oxidase A (MAO-A)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 382.4, ALogP 4.27, HBA 8, HBD 0, PSA 107.12, QED 0.34
Compound (SMILES): N#CCCn1nc(-c2ccc(OCc3ccccc3)cc2)sc1=S
InChIKey: MMJBALNOHOULLO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibitory concentration against Monoamine oxidase B was measured in baboon liver.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 353.47, ALogP 4.83, HBA 6, HBD 0, PSA 50.84, QED 0.6
Compound (SMILES): COc1cccc(CC(C)N)c1
InChIKey: VEJWNIYARKAHFI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from NIH3T3 cells stably expressing rat 5-hydroxytryptamine 2A receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 165.24, ALogP 1.58, HBA 2, HBD 1, PSA 35.25, QED 0.74
Compound (SMILES): O=CN(O)CC(Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: XWNIIJNUTOPWBP-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of enkephalinase purified from rat kidney.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 280.28, ALogP -0.11, HBA 4, HBD 3, PSA 106.94, QED 0.35
Compound (SMILES): CC(C)CCNC(=O)CNC(=O)C(Cc1ccccc1)CN(O)C=O
InChIKey: KSPQIBYPCZOIBJ-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of enkephalinase purified from rat kidney.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 349.43, ALogP 0.97, HBA 4, HBD 3, PSA 98.74, QED 0.31
Compound (SMILES): CCCCCCC[C@H](CC(=O)CS)C(=O)N[C@@H](CC(C)C)C(=O)NC(=O)C(CC(C)C)NCC
InChIKey: ITKSAJKSHOIQGV-FQXDTITESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1, Collagenase-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.76, ALogP 4.05, HBA 6, HBD 4, PSA 104.37, QED 0.16
Compound (SMILES): CCCNC(=O)O[C@H]1CC[C@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1
InChIKey: IYMWLYWBYFPVAA-WBANQOEISA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 424.54, ALogP 4.44, HBA 4, HBD 2, PSA 76.66, QED 0.66
Compound (SMILES): COc1cccc(COc2ccc(-c3nn(CCC#N)c(=S)o3)cc2)c1
InChIKey: FIAUZBQGIVVELQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory activity on rat brain by monoamine oxidase A (MAO-A)
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 367.43, ALogP 4.37, HBA 7, HBD 0, PSA 73.21, QED 0.58
Compound (SMILES): N#CCCn1nc(-c2ccc(OCc3ccccc3)cc2)oc1=S
InChIKey: RXAQDNHMCJIVSL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibitory concentration against Monoamine oxidase B was measured in baboon liver.
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 337.4, ALogP 4.37, HBA 6, HBD 0, PSA 63.98, QED 0.63
Compound (SMILES): COc1ccccc1S(=O)(=O)NCC1(c2ccccc2)CCC(=O)CC1
InChIKey: AXSBITHLZSBWCK-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 ion channel. Measured in the Rb_Kv assay: [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.47, ALogP 3.05, HBA 4, HBD 1, PSA 72.47, QED 0.84
Compound (SMILES): COc1ccccc1C(=O)NC[C@]1(c2ccccc2)CC[C@@H](OC(=O)NCc2ccccc2)CC1
InChIKey: XGSXBCXWTMSUGA-VJKVHKQMSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 ion channel. Measured in the Rb_Kv assay: [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 472.58, ALogP 5.23, HBA 4, HBD 2, PSA 76.66, QED 0.47
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(O)ccc12
InChIKey: MQGPSCMMNJKMHQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of ALR2 (aldose reductase) of bovine lens
Measurement: IC50 = 14650 nM (pChEMBL 4.829999923706055)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): COc1c(C(C)(C)C)cc(-c2nnc(SC)s2)cc1C(C)(C)C
InChIKey: MPSSPWJTHOFOCH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 350.55, ALogP 5.53, HBA 5, HBD 0, PSA 35.01, QED 0.68
Compound (SMILES): CC(C)(C)c1cc(-c2nnc(S)s2)cc(C(C)(C)C)c1O
InChIKey: MYNMGQGXYYHMEX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 322.5, ALogP 4.79, HBA 5, HBD 2, PSA 46.01, QED 0.74
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)C[C@H](O)CS)C(C)(C)C
InChIKey: UOLDAWOAHWACHY-FRRDWIJNSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1, Collagenase-1
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 332.51, ALogP 1.61, HBA 4, HBD 4, PSA 78.43, QED 0.51
Compound (SMILES): CSc1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)o1
InChIKey: PLGLAJLBAYJKAX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 320.46, ALogP 4.76, HBA 5, HBD 1, PSA 59.15, QED 0.81
Compound (SMILES): COc1ccccc1C(=O)NC[C@]1(c2ccccc2)CC[C@H](OC(=O)NCCO)CC1
InChIKey: KRMMNVYQRZEFBH-OGAOHHHESA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 ion channel. Measured in the Rb_Kv assay: [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel.
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 426.51, ALogP 3.02, HBA 5, HBD 3, PSA 96.89, QED 0.6
Compound (SMILES): O=C(O)CNC(=O)C(CC(=O)O)Cc1ccccc1
InChIKey: YUTJQXBZTICBJT-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of enkephalinase purified from rat kidney.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 265.26, ALogP 0.52, HBA 3, HBD 3, PSA 103.7, QED 0.67
Compound (SMILES): COC(=O)CNC(=O)C(Cc1ccccc1)CN(O)C=O
InChIKey: UQSTWGVXLHGLGP-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of enkephalinase purified from rat kidney.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 294.31, ALogP -0.02, HBA 5, HBD 2, PSA 95.94, QED 0.3
Compound (SMILES): CCC(C)C(N)C(=O)N1CCCC1
InChIKey: IMCMJLZQYAUSFW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In Vitro Enzyme Assay: The proteolytic enzyme, Dipeptidyle Peptidase IV (DppIV) was monitored in vitro by the substrate Gly-Pro 4-methoxy-β-naphthylamide while in the presence of compound 7. 20 ul of 1.3 mM DppIV was pipetted into twenty-four micro centrifuge tubes containing various concentrations of compound 7 in a total volume of 100 uL. The samples were thoroughly vortexed and centrifuged at 5,000 RPM for 30 seconds. The micro centrifuge tube were then placed in a 37° C. water bath and incubated for 30 minutes. After incubation, 0.625 uM of substrate was added and the volume was adjusted to 130 uM with incubation buffer. Samples were thoroughly mixed and centrifuged at 5,000 RPM for 30 seconds before placed in a 37° C. water bath for an additional 30 minutes. The reaction was terminated by adding 1 ml of 100 mM Citrate buffer pH 4.0 and vortexing thoroughly for 1 minute. The excitation and emission spectrum of each sample was measured at 340 nm and 425 nm respectfully on a Fluoromax-II Fluorometer.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 184.28, ALogP 0.98, HBA 2, HBD 1, PSA 46.33, QED 0.71
Compound (SMILES): CCCCCCC[C@H](CC(=O)CS)C(=O)N[C@H](C(=O)NC)C(C)(C)C
InChIKey: ZWDYAHGBOJEURS-GDBMZVCRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1, Collagenase-1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 372.58, ALogP 3.13, HBA 4, HBD 3, PSA 75.27, QED 0.36
Compound (SMILES): CCCCNC(=O)O[C@H]1CC[C@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1
InChIKey: QGWCCQLWCCPQHO-WVPZODRTSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 ion channel. Measured in the Rb_Kv assay: [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 438.57, ALogP 4.83, HBA 4, HBD 2, PSA 76.66, QED 0.55
Compound (SMILES): COc1ccccc1C(=O)NC[C@]1(c2ccccc2)CC[C@H](OC(=O)NC(C)C)CC1
InChIKey: LBBIORIJGUPNSP-WBANQOEISA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 ion channel. Measured in the Rb_Kv assay: [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 424.54, ALogP 4.44, HBA 4, HBD 2, PSA 76.66, QED 0.69
Compound (SMILES): CNC(=O)O[C@H]1CC[C@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1
InChIKey: AREGPDFKGNNJAE-RXAXNXDRSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 396.49, ALogP 3.66, HBA 4, HBD 2, PSA 76.66, QED 0.78
Compound (SMILES): N#CCCn1nc(-c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)oc1=O
InChIKey: LLGPTNKPIOPLAH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory activity on rat brain by monoamine oxidase A (MAO-A)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 366.33, ALogP 2.9, HBA 8, HBD 0, PSA 124.19, QED 0.46
Compound (SMILES): COc1ccc(CCCCOC(=O)[C@@H]2CCCCN2C(=O)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: NWSGIROGLYHFFP-QFIPXVFZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity towards recombinant FK506 binding protein 12 to determine the FKBP binding property of the compound
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 513.59, ALogP 3.85, HBA 8, HBD 0, PSA 100.6, QED 0.18
Compound (SMILES): CCCSc1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)o1
InChIKey: PTKLUXXBNIMDJO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 348.51, ALogP 5.54, HBA 5, HBD 1, PSA 59.15, QED 0.74
Compound (SMILES): CCOc1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1
InChIKey: RNZOILMUIJSTSY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 334.49, ALogP 4.9, HBA 5, HBD 1, PSA 55.24, QED 0.87
Compound (SMILES): Cc1ccc(-c2cc(=O)c3c(O)cccc3o2)cc1
InChIKey: GRFXAWPJDSUMSI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor LBD expressed in human MDA-kb2 cells by luciferase reporter gene assay
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 252.27, ALogP 3.47, HBA 3, HBD 1, PSA 50.44, QED 0.72
Compound (SMILES): O=C(O)CNC(=O)C(CNO)Cc1ccccc1
InChIKey: QOADSNONWUTGMU-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of enkephalinase purified from rat kidney.
Measurement: IC50 > 1 nM (pChEMBL 9)
Descriptors: MW 252.27, ALogP 0.02, HBA 4, HBD 4, PSA 98.66, QED 0.51
Compound (SMILES): O=C(O)CNC(=O)C(Cc1ccccc1)C(=O)O
InChIKey: GNVSJRMFSPYUNX-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of enkephalinase purified from rat kidney.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 251.24, ALogP 0.13, HBA 3, HBD 3, PSA 103.7, QED 0.62
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@@H](CC(=O)CS)CC(C)C)C(C)(C)C
InChIKey: SPVUAASKZWLIQS-DGCLKSJQSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1, Collagenase-1
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 330.49, ALogP 1.81, HBA 4, HBD 3, PSA 75.27, QED 0.59
Compound (SMILES): COC(=O)CNC(=O)C(Cc1ccccc1)C(=O)NO
InChIKey: UVHKRDPGHCZQRT-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of enkephalinase purified from rat kidney.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 280.28, ALogP -0.36, HBA 5, HBD 3, PSA 104.73, QED 0.29
Compound (SMILES): C#CCN(C)[C@@H](C)Cc1ccccc1
InChIKey: MEZLKOACVSPNER-LBPRGKRZSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 187.29, ALogP 2.18, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cccc(O)c12
InChIKey: IYBLVRRCNVHZQJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human MDA-kb2 cells assessed as inhibition of DHT-induced luciferase activity by luciferase reporter gene assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): CC(C)C(N)C(=O)N1CCCC1
InChIKey: IHBAVXVTGLANPI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In Vitro Enzyme Assay: The proteolytic enzyme, Dipeptidyle Peptidase IV (DppIV) was monitored in vitro by the substrate Gly-Pro 4-methoxy-β-naphthylamide while in the presence of compound 7. 20 ul of 1.3 mM DppIV was pipetted into twenty-four micro centrifuge tubes containing various concentrations of compound 7 in a total volume of 100 uL. The samples were thoroughly vortexed and centrifuged at 5,000 RPM for 30 seconds. The micro centrifuge tube were then placed in a 37° C. water bath and incubated for 30 minutes. After incubation, 0.625 uM of substrate was added and the volume was adjusted to 130 uM with incubation buffer. Samples were thoroughly mixed and centrifuged at 5,000 RPM for 30 seconds before placed in a 37° C. water bath for an additional 30 minutes. The reaction was terminated by adding 1 ml of 100 mM Citrate buffer pH 4.0 and vortexing thoroughly for 1 minute. The excitation and emission spectrum of each sample was measured at 340 nm and 425 nm respectfully on a Fluoromax-II Fluorometer.
Measurement: IC50 = 548 nM (pChEMBL 6.260000228881836)
Descriptors: MW 170.26, ALogP 0.59, HBA 2, HBD 1, PSA 46.33, QED 0.66
Compound (SMILES): O=C(CNC(=O)C(Cc1ccccc1)C(=O)NO)NCc1ccccc1
InChIKey: RKMYRPYGQIKPHB-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of enkephalinase purified from rat kidney.
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 355.39, ALogP 0.78, HBA 4, HBD 4, PSA 107.53, QED 0.32
Compound (SMILES): N#CCCn1nc(-c2ccc(OCc3ccc(Cl)cc3)cc2)oc1=O
InChIKey: YPXVVHAGDCBOAE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory activity on rat brain by monoamine oxidase A (MAO-A)
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 355.78, ALogP 3.65, HBA 6, HBD 0, PSA 81.05, QED 0.67
Compound (SMILES): COc1ccccc1C(=O)NC[C@]1(c2ccccc2)CC[C@@H](NC(=O)c2ccc(Br)cc2)CC1
InChIKey: JSSNXASKORPODO-LMBZAKDXSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 ion channel. Measured in the Rb_Kv assay: [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 521.46, ALogP 5.5, HBA 3, HBD 2, PSA 67.43, QED 0.43
Compound (SMILES): N#CCn1nc(-c2ccc(OCc3ccccc3)cc2)oc1=O
InChIKey: RCNDNAITLTWGLC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity on rat brain MAO-B.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 307.31, ALogP 2.61, HBA 6, HBD 0, PSA 81.05, QED 0.72
Compound (SMILES): COc1ccccc1C(=O)NC[C@]1(c2ccccc2)CC[C@@H](NC(=O)c2cccc(Br)c2)CC1
InChIKey: SSSQYAKZLFCTSR-LMBZAKDXSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 ion channel. Measured in the Rb_Kv assay: [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 521.46, ALogP 5.5, HBA 3, HBD 2, PSA 67.43, QED 0.43
Compound (SMILES): CC(C)CCNC(=O)CNC(=O)C(CC(=O)NO)Cc1ccccc1
InChIKey: QOAFLPMTBHCDPT-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of enkephalinase purified from rat kidney.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 349.43, ALogP 1.02, HBA 4, HBD 4, PSA 107.53, QED 0.37
Compound (SMILES): Cc1cccc(COc2ccc(C3=NN(CCC#N)C(=O)CO3)cc2)c1
InChIKey: IYGIGRSDEVNNAD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory activity on rat brain by monoamine oxidase A (MAO-A)
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 349.39, ALogP 3.01, HBA 5, HBD 0, PSA 74.92, QED 0.8
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)C(N)C1CCCC1
InChIKey: FQLSDZRDGGRNBU-VUWPPUDQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro test for inhibitory activity against human dipeptidyl peptidase IV.
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 221.3, ALogP 1.02, HBA 3, HBD 1, PSA 70.12, QED 0.76
Compound (SMILES): N#CCCN1N=C(c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)OCC1=O
InChIKey: KTRRTVZNBWZJNR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory activity on rat brain by monoamine oxidase A (MAO-A)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 380.36, ALogP 2.61, HBA 7, HBD 0, PSA 118.06, QED 0.54
Compound (SMILES): CC(C)CCNC(=O)CNC(=O)C(Cc1ccccc1)C(=O)NO
InChIKey: ZXDSFFOCXPBPSS-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of enkephalinase purified from rat kidney.
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 335.4, ALogP 0.63, HBA 4, HBD 4, PSA 107.53, QED 0.3
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)C[C@@H](O)CS)C(C)(C)C
InChIKey: UOLDAWOAHWACHY-JHJVBQTASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1, Collagenase-1
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 332.51, ALogP 1.61, HBA 4, HBD 4, PSA 78.43, QED 0.51
Compound (SMILES): CC(C)CCNC(=O)CNC(=O)C(Cc1ccccc1)N(O)C=O
InChIKey: IDUBMOGCWJSFJI-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of enkephalinase purified from rat kidney.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 335.4, ALogP 0.72, HBA 4, HBD 3, PSA 98.74, QED 0.33
Compound (SMILES): N#CCCN1N=C(c2ccc(OCc3ccc(Cl)cc3)cc2)OCC1=O
InChIKey: UELDIJQYFGJQQI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory activity on rat brain by monoamine oxidase A (MAO-A)
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 369.81, ALogP 3.35, HBA 5, HBD 0, PSA 74.92, QED 0.78
Compound (SMILES): O=c1oc(-c2ccc(OCc3ccccc3)cc2)nn1CCO
InChIKey: NWQRLSJFUHYIFW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity on rat brain MAO-B.
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 312.32, ALogP 2.07, HBA 6, HBD 1, PSA 77.49, QED 0.75
Compound (SMILES): N#CCCn1nc(-c2ccc(OCc3ccccc3)cc2)sc1=O
InChIKey: GJNPAEKHAXQRGV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibitory concentration against Monoamine oxidase B was measured in baboon liver.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 337.4, ALogP 3.46, HBA 6, HBD 0, PSA 67.91, QED 0.69
Compound (SMILES): N#CCCN1N=C(c2ccc(OCc3ccccc3)cc2)OCC1=S
InChIKey: ZFUSPXDCIHKJKK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory activity on rat brain by monoamine oxidase A (MAO-A)
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 351.43, ALogP 3.5, HBA 5, HBD 0, PSA 57.85, QED 0.75
Compound (SMILES): C=CCc1ccc(O)c(-c2ccc(O)c(CC=C)c2)c1
InChIKey: FVYXIJYOAGAUQK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of COX1 in ram seminal vesicle by enzyme immunoassay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 266.34, ALogP 4.22, HBA 2, HBD 2, PSA 40.46, QED 0.8
Compound (SMILES): COc1ccc(COc2ccc(-c3nn(CCC#N)c(=S)o3)cc2)cc1
InChIKey: KHJKEJIWXKHCJF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory activity on rat brain by monoamine oxidase A (MAO-A)
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 367.43, ALogP 4.37, HBA 7, HBD 0, PSA 73.21, QED 0.58
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccccc3o2)cc1
InChIKey: OMICQBVLCVRFGN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells by para-tyramine oxidation assay
Measurement: IC50 = 27870 nM (pChEMBL 4.550000190734863)
Descriptors: MW 252.27, ALogP 3.47, HBA 3, HBD 0, PSA 39.44, QED 0.7
Compound (SMILES): NC(C(=O)N1CCCC1)C1CCCC1
InChIKey: NMDRBJLWISCUBK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro test for inhibitory activity against human dipeptidyl peptidase IV.
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 196.29, ALogP 1.13, HBA 2, HBD 1, PSA 46.33, QED 0.72
Compound (SMILES): CCCCCCC[C@H](C[C@H](O)CS)C(=O)N[C@H](C(=O)NC)C(C)(C)C
InChIKey: PNKICJSNJYXQOE-OWCLPIDISA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1, Collagenase-1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 374.59, ALogP 2.92, HBA 4, HBD 4, PSA 78.43, QED 0.31
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@@H](CC(=O)NO)CC(C)C)C(C)(C)C
InChIKey: QRXOZHSEEGNRFC-ZYHUDNBSSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF-alpha converting enzyme (TACE)
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 315.41, ALogP 0.82, HBA 4, HBD 4, PSA 107.53, QED 0.41
Compound (SMILES): Cc1ccc(COc2ccc(-c3nn(CCC#N)c(=O)o3)cc2)cc1
InChIKey: GJNRJDZEAVIHND-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory activity on rat brain by monoamine oxidase A (MAO-A)
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 335.36, ALogP 3.3, HBA 6, HBD 0, PSA 81.05, QED 0.69
Compound (SMILES): Cc1c(Sc2cccc(C(C)(C)C)c2)n(COCCO)c(=O)[nH]c1=O
InChIKey: GJKWWQXIQBJBCA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 364.47, ALogP 2.26, HBA 6, HBD 2, PSA 84.32, QED 0.61
Compound (SMILES): COc1ccc(COc2ccc(-c3nn(CCC#N)c(=O)o3)cc2)cc1
InChIKey: XLFOPLRVOZGJGY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory activity on rat brain by monoamine oxidase A (MAO-A)
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 351.36, ALogP 3, HBA 7, HBD 0, PSA 90.28, QED 0.65
Compound (SMILES): N#CCCN1N=C(c2ccc(OCc3ccccc3)cc2)OCC1=O
InChIKey: UXBPSMVHPAHYEK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity on rat brain MAO-B.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 335.36, ALogP 2.7, HBA 5, HBD 0, PSA 74.92, QED 0.81
Compound (SMILES): N#CCCCCn1nc(-c2ccc(OCc3ccccc3)cc2)oc1=O
InChIKey: UADIVKPAOFTYFB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity on rat brain MAO-B.
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 349.39, ALogP 3.78, HBA 6, HBD 0, PSA 81.05, QED 0.58
Compound (SMILES): CC(C)(C)c1cc(-c2nnc(SCc3ccccc3)s2)cc(C(C)(C)C)c1O
InChIKey: RMLBGVSSTKYBJG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 412.62, ALogP 6.8, HBA 5, HBD 1, PSA 46.01, QED 0.48
Compound (SMILES): COc1ccccc1CC(C)N
InChIKey: VBAHFEPKESUPDE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from NIH3T3 cells stably expressing rat 5-hydroxytryptamine 2A receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 165.24, ALogP 1.58, HBA 2, HBD 1, PSA 35.25, QED 0.74
Compound (SMILES): CC(O)C(N)C(=O)N1CCCC1
InChIKey: PVIKRKVTPIEUAJ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase IV (SINGLE PROTEIN), Porphyromonas gingivalis
UniProt: O31048
Assay: Inhibition of Porphyromonas gingivalis N-terminal His-tagged DPP4 expressed in Escherichia coli using Gly-Pro-p-nitroanilide as substrate
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 172.23, ALogP -0.68, HBA 3, HBD 2, PSA 66.56, QED 0.58
Compound (SMILES): N#CCCCn1nc(-c2ccc(OCc3ccccc3)cc2)oc1=O
InChIKey: QWRLIBCZPHFOJE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity on rat brain MAO-B.
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 335.36, ALogP 3.39, HBA 6, HBD 0, PSA 81.05, QED 0.62
Compound (SMILES): Cc1c(Sc2cccc(Cl)c2)n(COCCO)c(=O)[nH]c1=O
InChIKey: XAZQEUGIDTXFHD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 342.8, ALogP 1.62, HBA 6, HBD 2, PSA 84.32, QED 0.62
Compound (SMILES): Cc1c(Sc2cccc(C(F)(F)F)c2)n(COCCO)c(=O)[nH]c1=O
InChIKey: BDSAUJICLBQPCZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 376.36, ALogP 1.98, HBA 6, HBD 2, PSA 84.32, QED 0.6
Compound (SMILES): N#CCCn1nc(-c2ccc(OCc3ccc(Cl)cc3)cc2)oc1=S
InChIKey: YSNJMYFEGNHYLV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory activity on rat brain by monoamine oxidase A (MAO-A)
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 371.85, ALogP 5.02, HBA 6, HBD 0, PSA 63.98, QED 0.57
Compound (SMILES): N#CCCn1nc(-c2ccc(OCc3ccccc3)cc2)oc1=O
InChIKey: RBWUKXWSNXXLOG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Competitive inhibition of Sprague-Dawley rat brain mitochondrial MAO-B using PEA as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 321.34, ALogP 3, HBA 6, HBD 0, PSA 81.05, QED 0.7
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccccc12
InChIKey: VHBFFQKBGNRLFZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at Adenosine A1 receptor in rat brain membranes by [3H]PIA displacement.
Measurement: Ki = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 222.24, ALogP 3.46, HBA 2, HBD 0, PSA 30.21, QED 0.63
Compound (SMILES): O=c1cc(-c2ccc(Cl)cc2)oc2cccc(O)c12
InChIKey: RTRDFMNQTNFTKJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor LBD expressed in human MDA-kb2 cells by luciferase reporter gene assay
Measurement: IC50 = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 272.69, ALogP 3.82, HBA 3, HBD 1, PSA 50.44, QED 0.73
Compound (SMILES): O=CN(O)CC(Cc1ccccc1)C(=O)NCC(=O)NCc1ccccc1
InChIKey: OEJGTADBJWNXHE-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of enkephalinase purified from rat kidney.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 369.42, ALogP 1.13, HBA 4, HBD 3, PSA 98.74, QED 0.33
Compound (SMILES): CCSc1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)o1
InChIKey: MIOCGGZLPFHSEZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 334.49, ALogP 5.15, HBA 5, HBD 1, PSA 59.15, QED 0.79
Compound (SMILES): COC(=O)CCSc1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1
InChIKey: PJQDPHPMGRNPKM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 408.59, ALogP 5.16, HBA 7, HBD 1, PSA 72.31, QED 0.54
Compound (SMILES): CCSc1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1
InChIKey: XYNOMYGVSOXKJX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 350.55, ALogP 5.62, HBA 5, HBD 1, PSA 46.01, QED 0.73
Compound (SMILES): N#CCCn1nc(-c2ccc(OCc3cccc(Cl)c3)cc2)oc1=S
InChIKey: RQTVHEIGLZYRSH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory activity on rat brain by monoamine oxidase A (MAO-A)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 371.85, ALogP 5.02, HBA 6, HBD 0, PSA 63.98, QED 0.57
Compound (SMILES): Cc1ccc(COc2ccc(-c3nn(CCC#N)c(=S)o3)cc2)cc1
InChIKey: BMFGLWLVJFBXKE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory activity on rat brain by monoamine oxidase A (MAO-A)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 351.43, ALogP 4.67, HBA 6, HBD 0, PSA 63.98, QED 0.6
Compound (SMILES): CCCCCCC[C@H](C[C@H](O)CS)C(=O)N[C@@H](CC(C)C)C(=O)NC(=O)C(CC(C)C)NCC
InChIKey: PAGLSWGGXPHWJN-DBSNRUDNSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1, Collagenase-1
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 501.78, ALogP 3.84, HBA 6, HBD 5, PSA 107.53, QED 0.14
Compound (SMILES): CC(C)(C)c1cc(-c2nsc(NS(C)(=O)=O)n2)cc(C(C)(C)C)c1O
InChIKey: WPBNNLYXWQKBRN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 383.54, ALogP 3.88, HBA 6, HBD 2, PSA 92.18, QED 0.84
Compound (SMILES): O=CN(O)C(Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: WNMKEMDPMUKVKU-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of enkephalinase purified from rat kidney.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 266.25, ALogP -0.35, HBA 4, HBD 3, PSA 106.94, QED 0.35
Compound (SMILES): CC(C)Sc1nnc(-c2cc(C(C)C)c(O)c(C(C)C)c2)s1
InChIKey: KFYXEADNTGPZPJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 336.53, ALogP 5.66, HBA 5, HBD 1, PSA 46.01, QED 0.72
Compound (SMILES): Cc1cccc(COc2ccc(-c3nn(CCC#N)c(=S)o3)cc2)c1
InChIKey: XDHLNNDKPCPLDX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory activity on rat brain by monoamine oxidase A (MAO-A)
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 351.43, ALogP 4.67, HBA 6, HBD 0, PSA 63.98, QED 0.6
Compound (SMILES): CCCCCCC[C@H](C[C@@H](O)CS)C(=O)N[C@H](C(=O)NC)C(C)(C)C
InChIKey: PNKICJSNJYXQOE-BZUAXINKSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1, Collagenase-1
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 374.59, ALogP 2.92, HBA 4, HBD 4, PSA 78.43, QED 0.31
Compound (SMILES): CC(=O)Nc1nc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)ns1
InChIKey: BDFXNDXONAOLHO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 347.48, ALogP 4.46, HBA 5, HBD 2, PSA 75.11, QED 0.84
Compound (SMILES): CC(C)(C)c1cc(-c2nsc(N)n2)cc(C(C)(C)C)c1O
InChIKey: HYHIPGJKSYRVCB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Evaluated in vitro for its inhibitory activity against 5-lipoxygenase
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 305.45, ALogP 4.09, HBA 5, HBD 2, PSA 72.03, QED 0.83
Compound (SMILES): CCCSc1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1
InChIKey: HXYYZKGEOWXAKH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 364.58, ALogP 6.01, HBA 5, HBD 1, PSA 46.01, QED 0.68
Compound (SMILES): CC(C)Sc1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1
InChIKey: YEQSTNZQZFQNKF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 364.58, ALogP 6.01, HBA 5, HBD 1, PSA 46.01, QED 0.68
Compound (SMILES): CCN(CC)CCSc1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1
InChIKey: FZFFKGGXQBZHII-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 421.68, ALogP 5.94, HBA 6, HBD 1, PSA 49.25, QED 0.56
Compound (SMILES): CC(C#N)Cn1nc(-c2ccc(OCc3ccccc3)cc2)oc1=O
InChIKey: IUNFSYRDVZXWBA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity on rat brain MAO-B.
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 335.36, ALogP 3.24, HBA 6, HBD 0, PSA 81.05, QED 0.69
Compound (SMILES): CC(C#N)n1nc(-c2ccc(OCc3ccccc3)cc2)oc1=O
InChIKey: RTNYNFKHBPVQSQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity on rat brain MAO-B.
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 321.34, ALogP 3.17, HBA 6, HBD 0, PSA 81.05, QED 0.72
Compound (SMILES): Cc1cc(C)cc(Sc2c(C(C)C)c(=O)[nH]c(=O)n2COCCO)c1
InChIKey: DLDYWYXMJCSMIQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 364.47, ALogP 2.39, HBA 6, HBD 2, PSA 84.32, QED 0.58
Compound (SMILES): COC(=O)c1cccc(Sc2c(C)c(=O)[nH]c(=O)n2COCCO)c1
InChIKey: CIYFZXLBQJIJHC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 366.4, ALogP 0.75, HBA 8, HBD 2, PSA 110.62, QED 0.42
Compound (SMILES): Cc1ccccc1Sc1c(C)c(=O)[nH]c(=O)n1COCCO
InChIKey: ANRIBZPUUPZZFN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 322.39, ALogP 1.27, HBA 6, HBD 2, PSA 84.32, QED 0.62
Compound (SMILES): Cc1cccc(Sc2c(C)c(=O)[nH]c(=O)n2COCCO)c1
InChIKey: GBMQKZSGGJRJQY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 322.39, ALogP 1.27, HBA 6, HBD 2, PSA 84.32, QED 0.62
Compound (SMILES): CC(C)(C)c1cc(-c2nnc(SCCN)s2)cc(C(C)(C)C)c1O
InChIKey: AKGGOFKXDGINAT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 365.57, ALogP 4.56, HBA 6, HBD 2, PSA 72.03, QED 0.78
Compound (SMILES): CC(C)(C)c1cc(-c2nnc(SCCC(=O)O)s2)cc(C(C)(C)C)c1O
InChIKey: LYUFHAMCUYJDTD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 394.56, ALogP 5.07, HBA 6, HBD 2, PSA 83.31, QED 0.69
Compound (SMILES): CCc1c(Sc2cc(C)cc(C)c2)n(COCCO)c(=O)[nH]c1=O
InChIKey: BIJQIBCCCCBNON-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 350.44, ALogP 1.83, HBA 6, HBD 2, PSA 84.32, QED 0.59