lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(NC(=O)[C@@H](CC(C)C)NC(=O)c2ccc(Cl)s2)ccc1N1CCOCC1=O
InChIKey: CAINJQZABOHLSW-MRXNPFEDSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human serine protease factor Xa
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 463.99, ALogP 3.86, HBA 5, HBD 2, PSA 87.74, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN([C@H]2CC[C@H](N3C(=O)CCC3=O)CC2)CC1
InChIKey: FQRMBGDWYAVSBX-QAQDUYKDSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: In vitro ability to displace the radioligand [3H]5-CT from binding to rat 5-hydroxytryptamine 7 receptor
Measurement: Ki = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 371.48, ALogP 2.28, HBA 5, HBD 0, PSA 53.09, QED 0.76
Compound (SMILES): COc1ccccc1N1CCN(C/C=C\CN2C(=O)c3ccccc3C2=O)CC1
InChIKey: UTHGTZIOOOGGBI-SREVYHEPSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: In vitro ability to displace the radioligand [3H]5-CT from binding to rat 5-hydroxytryptamine 7 receptor
Measurement: Ki = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 391.47, ALogP 2.67, HBA 5, HBD 0, PSA 53.09, QED 0.56
Compound (SMILES): O=C(O)C(=O)CC(=O)c1cccc(Cl)c1Cl
InChIKey: ULJWKEWRQXXYJV-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Concentration required for 50% inhibition of Flap endonuclease-1
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 261.06, ALogP 2.22, HBA 3, HBD 1, PSA 71.44, QED 0.51
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccccc1F
InChIKey: XWLTWDLBAOMBJP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 210.16, ALogP 1.05, HBA 3, HBD 1, PSA 71.44, QED 0.46
Compound (SMILES): Cc1ccccc1C(=O)CC(=O)C(=O)O
InChIKey: AVVYWVLNDGDANA-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Concentration required for 50% inhibition of Flap endonuclease-1
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 206.2, ALogP 1.22, HBA 3, HBD 1, PSA 71.44, QED 0.46
Compound (SMILES): O=C(O)C(=O)CC(=O)c1cccc(Cl)c1
InChIKey: OGKORXSMGAWLDU-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Concentration required for 50% inhibition of Flap endonuclease-1
Measurement: IC50 = 6960 nM (pChEMBL 5.159999847412109)
Descriptors: MW 226.62, ALogP 1.57, HBA 3, HBD 1, PSA 71.44, QED 0.48
Compound (SMILES): CC1CCCCN1CCC(=O)Nc1ccc2c(O)c3ccc(NC(=O)CCN4CCCCC4C)cc3nc2c1
InChIKey: KKSPEFAKHLFRKN-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Concentration required to inhibit 50% of telomerase activity
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 531.7, ALogP 5.5, HBA 6, HBD 3, PSA 97.8, QED 0.33
Compound (SMILES): COC(=O)C1=C(c2ccc(Br)cc2)CC2CCC1S2
InChIKey: JIRFQBTTXOAYCT-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q7JHP9
Assay: Displacement of [3H]WIN-35428 from DAT in rhesus monkey caudate-putamen
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 339.25, ALogP 4.04, HBA 3, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): COC(=O)C1=C(c2ccc(I)cc2)CC2CCC1S2
InChIKey: FSVIUGSBUWZZTL-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q7JHP9
Assay: Displacement of [3H]WIN-35428 from DAT in rhesus monkey caudate-putamen
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 386.25, ALogP 3.89, HBA 3, HBD 0, PSA 26.3, QED 0.57
Compound (SMILES): CC1CCN(CCC(=O)Nc2ccc3c(O)c4ccc(NC(=O)CCN5CCC(C)CC5)cc4nc3c2)CC1
InChIKey: JNIWLUAMXOOFPV-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Concentration required to inhibit 50% of telomerase activity
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 531.7, ALogP 5.21, HBA 6, HBD 3, PSA 97.8, QED 0.35
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(N=C=S)cc2)s1
InChIKey: BHGXZDRFYWOZFO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity towards human cloned carbonic anhydrase I
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 377.45, ALogP 0.72, HBA 9, HBD 2, PSA 144.47, QED 0.58
Compound (SMILES): CCCCCCCCCN1CC(O)C(O)C(O)C1CO
InChIKey: FTSCEGKYKXESFF-UHFFFAOYSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of NLGase in human SH-SY5Y cells using MUG-Gluc as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs in presence of AMP-DNM by fluorescence based assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 289.42, ALogP 0.5, HBA 5, HBD 4, PSA 84.16, QED 0.46
Compound (SMILES): Cc1nc2cc(OC[C@H](O)CN3CCN(Cc4nc(-c5ccc(Cl)cc5)no4)CC3)ccc2s1
InChIKey: DUZBAUSDDBCXPG-LJQANCHMSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07872
Assay: Inhibition of palmitoyl-CoA oxidation in rat heart mitochondria
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 500.02, ALogP 3.87, HBA 9, HBD 1, PSA 87.75, QED 0.39
Compound (SMILES): CCN(CC)c1ccc2cc3ccc(N(CC)CC)cc3nc2c1
InChIKey: AKEZAUUAKLJLRE-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Concentration required to inhibit 50% of telomerase activity
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 321.47, ALogP 5.08, HBA 3, HBD 0, PSA 19.37, QED 0.59
Compound (SMILES): COc1ccc(Cl)cc1C(=O)NC1Cc2ccc(S(N)(=O)=O)cc2C1.O
InChIKey: PDUBFENSAQCWOV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity towards human cloned carbonic anhydrase I
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 380.85, ALogP 1.89, HBA 4, HBD 2, PSA 98.49, QED 0.85
Compound (SMILES): CN1CCC(c2noc3ccc(NC(=O)c4ccc(F)cc4)cc23)CC1
InChIKey: BLXNRVGVWKPHCW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity for human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 353.4, ALogP 4.03, HBA 4, HBD 1, PSA 58.37, QED 0.77
Compound (SMILES): CN1CCC(n2ncc3ccc(NC(=O)c4ccc(F)cc4)cc32)CC1
InChIKey: UFYXGIYTVOXGRK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity for human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 352.41, ALogP 3.69, HBA 4, HBD 1, PSA 50.16, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccc(Cl)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: SPYAHPCGCDDALM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibitory concentration required to inhibit Abl tyrosine kinase
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 430.9, ALogP 5.89, HBA 5, HBD 3, PSA 91.83, QED 0.37
Compound (SMILES): Cc1cccc(-c2nc(CN3CCN(C[C@@H](O)COc4ccc5sc(C)nc5c4)CC3)no2)c1
InChIKey: AACWQDWRPLXNNU-HXUWFJFHSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07872
Assay: Inhibition of palmitoyl-CoA oxidation in rat heart mitochondria
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 479.61, ALogP 3.52, HBA 9, HBD 1, PSA 87.75, QED 0.41
Compound (SMILES): CC(C)C[C@@H](NC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(-n2ccccc2=O)cc1
InChIKey: XPAHBZCRFFKYLP-QGZVFWFLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human serine protease factor Xa
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 443.96, ALogP 4.34, HBA 5, HBD 2, PSA 80.2, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)CC(NC(=O)c1c(F)c(F)cc(F)c1F)C2
InChIKey: SPFRHZQUYVRDKA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity towards human cloned carbonic anhydrase I
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 388.34, ALogP 1.79, HBA 3, HBD 2, PSA 89.26, QED 0.62
Compound (SMILES): Cc1nc2cc(OC[C@H](O)CN3CCN(Cc4nnc(-c5ccc(Cl)cc5)o4)CC3)ccc2s1
InChIKey: YAFKHHYOOIBEMK-LJQANCHMSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07872
Assay: Inhibition of palmitoyl-CoA oxidation in rat heart mitochondria
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 500.02, ALogP 3.87, HBA 9, HBD 1, PSA 87.75, QED 0.39
Compound (SMILES): Cc1nc2cc(OC[C@H](O)CN3CCN(Cc4noc(-c5cccc(C#N)c5)n4)CC3)ccc2s1
InChIKey: MHCJLGAMVALBOM-HXUWFJFHSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07872
Assay: Inhibition of palmitoyl-CoA oxidation in rat heart mitochondria
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 490.59, ALogP 3.08, HBA 10, HBD 1, PSA 111.54, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccnc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: QIYRTOCPBGMDNO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibitory concentration required to inhibit Abl tyrosine kinase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 397.44, ALogP 4.63, HBA 6, HBD 3, PSA 104.72, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(C/C=C\CN2C(=O)CCC2=O)CC1
InChIKey: LPHGHPDNMQWAKP-PLNGDYQASA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: In vitro ability to displace the radioligand [3H]5-CT from binding to rat 5-hydroxytryptamine 7 receptor
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 343.43, ALogP 1.52, HBA 5, HBD 0, PSA 53.09, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccccc2CN2C(=O)CCC2=O)CC1
InChIKey: YGATWCJDWYBBLL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: In vitro ability to displace the radioligand [3H]5-CT from binding to rat 5-hydroxytryptamine 7 receptor
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 393.49, ALogP 2.67, HBA 5, HBD 0, PSA 53.09, QED 0.71
Compound (SMILES): CC[C@@H](NC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)c(C)c1
InChIKey: QQUUAWAFTCCWOQ-CQSZACIVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human serine protease factor Xa
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 435.93, ALogP 3.22, HBA 5, HBD 2, PSA 87.74, QED 0.73
Compound (SMILES): Cc1cc(NC(=O)[C@@H](C)NC(=O)c2ccc(Cl)s2)ccc1N1CCOCC1=O
InChIKey: XFAZCCFEUBGDTE-GFCCVEGCSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human serine protease factor Xa
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 421.91, ALogP 2.83, HBA 5, HBD 2, PSA 87.74, QED 0.78
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccc(Cl)cc1
InChIKey: REKRWOUHJMMFBQ-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Concentration required for 50% inhibition of Flap endonuclease-1
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 226.62, ALogP 1.57, HBA 3, HBD 1, PSA 71.44, QED 0.48
Compound (SMILES): COc1ccccc1N1CCN(C/C=C/CN2C(=O)c3ccccc3C2=O)CC1
InChIKey: UTHGTZIOOOGGBI-VOTSOKGWSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: In vitro ability to displace the radioligand [3H]5-CT from binding to rat 5-hydroxytryptamine 7 receptor
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 391.47, ALogP 2.67, HBA 5, HBD 0, PSA 53.09, QED 0.56
Compound (SMILES): O=C(O)C(=O)CC(=O)c1cccc(Oc2ccccc2)c1
InChIKey: RSLTYLKWAOZHJA-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Concentration required for 50% inhibition of Flap endonuclease-1
Measurement: IC50 = 7310 nM (pChEMBL 5.139999866485596)
Descriptors: MW 284.27, ALogP 2.71, HBA 4, HBD 1, PSA 80.67, QED 0.5
Compound (SMILES): O=C(O)C(=O)CC(=O)c1cc(Cl)ccc1Cl
InChIKey: JRIREDAFXDUQTI-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Concentration required for 50% inhibition of Flap endonuclease-1
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 261.06, ALogP 2.22, HBA 3, HBD 1, PSA 71.44, QED 0.51
Compound (SMILES): O=C(CCN1CCOCC1)Nc1ccc2c(O)c3ccc(NC(=O)CCN4CCOCC4)cc3nc2c1
InChIKey: HLXNPIWLUUMGMK-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Concentration required to inhibit 50% of telomerase activity
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 507.59, ALogP 2.42, HBA 8, HBD 3, PSA 116.26, QED 0.4
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: NHQPPCOWPBXWBJ-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Concentration required for 50% inhibition of Flap endonuclease-1
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 284.27, ALogP 2.71, HBA 4, HBD 1, PSA 80.67, QED 0.5
Compound (SMILES): CCC1CCCCN1CCC(=O)Nc1ccc2c(O)c3ccc(NC(=O)CCN4CCCCC4CC)cc3nc2c1
InChIKey: GJXFTFVATBYQAI-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human A2780 cells by TRAP assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 559.76, ALogP 6.28, HBA 6, HBD 3, PSA 97.8, QED 0.25
Compound (SMILES): COC(=O)C1=C(c2ccc(F)cc2)CC2CCC1S2
InChIKey: FLHXBXVOIUXMRL-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q7JHP9
Assay: Displacement of [3H]WIN-35428 from DAT in rhesus monkey caudate-putamen
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 278.35, ALogP 3.42, HBA 3, HBD 0, PSA 26.3, QED 0.78
Compound (SMILES): COC(=O)C1=C(c2ccc(Cl)cc2)CC2CCC1S2
InChIKey: SMRDMANDQOCEMF-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q7JHP9
Assay: Displacement of [3H]WIN-35428 from DAT in rhesus monkey caudate-putamen
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 294.8, ALogP 3.93, HBA 3, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): O=C(CCN1CCC(O)CC1)Nc1ccc2c(O)c3cc(NC(=O)CCN4CCC(O)CC4)ccc3nc2c1
InChIKey: ALJIHEDQQKQVAW-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human A2780 cells by TRAP assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 535.65, ALogP 2.66, HBA 8, HBD 5, PSA 138.26, QED 0.28
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccccc1Cl
InChIKey: BLWCAZYQFBZYOK-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Concentration required for 50% inhibition of Flap endonuclease-1
Measurement: IC50 = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 226.62, ALogP 1.57, HBA 3, HBD 1, PSA 71.44, QED 0.48
Compound (SMILES): c1cc2c(N3CCCC3)c3ccc(N4CCCC4)cc3nc2cc1N1CCCC1
InChIKey: IVFADSNADHLCKT-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Concentration required to inhibit 50% of telomerase activity
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 386.54, ALogP 5.19, HBA 4, HBD 0, PSA 22.61, QED 0.58
Compound (SMILES): CN1CCC(N2CCc3ccc(NC(=O)c4ccc(F)cc4)cc32)CC1
InChIKey: RKMQUAXCYSFRJS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity for human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 353.44, ALogP 3.53, HBA 3, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): CN1CCC(N2CCOc3ccc(NC(=O)c4ccc(F)cc4)cc32)CC1
InChIKey: ZSGQFGGURANEFP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity for human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 369.44, ALogP 3.37, HBA 4, HBD 1, PSA 44.81, QED 0.9
Compound (SMILES): CCCCC(CCCC)C(=O)NC1Cc2ccc(S(N)(=O)=O)cc2C1
InChIKey: PZMNZELZNFVQAV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity towards human cloned carbonic anhydrase I
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 366.53, ALogP 2.91, HBA 3, HBD 2, PSA 89.26, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)CC(NC(=O)c1c(F)c(F)c(F)c(F)c1F)C2
InChIKey: DTWDCDSAKWSSGY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity towards human cloned carbonic anhydrase I
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 406.33, ALogP 1.93, HBA 3, HBD 2, PSA 89.26, QED 0.46
Compound (SMILES): Cc1nc2cc(OC[C@H](O)CN3CCN(Cc4coc(-c5ccc(C(F)(F)F)cc5)n4)CC3)ccc2s1
InChIKey: LKWWXRBXCVROKU-OAQYLSRUSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07872
Assay: Inhibition of palmitoyl-CoA oxidation in rat heart mitochondria
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 532.59, ALogP 4.84, HBA 8, HBD 1, PSA 74.86, QED 0.35
Compound (SMILES): Cc1nc2cc(OC[C@H](O)CN3CCN(Cc4noc(-c5ccc(Cl)cc5Cl)n4)C[C@@H]3C)ccc2s1
InChIKey: PLGJMSIIMZDAQM-MAUKXSAKSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07872
Assay: Inhibition of palmitoyl-CoA oxidation in rat heart mitochondria
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 548.5, ALogP 4.91, HBA 9, HBD 1, PSA 87.75, QED 0.33
Compound (SMILES): Cc1ccc(NC(=O)NCCN2CCCC2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: NUZXYWIRCCEMEG-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 417.52, ALogP 3.81, HBA 6, HBD 3, PSA 95.07, QED 0.54
Compound (SMILES): CN1CCC(c2n[nH]c3ccc(NC(=O)c4ccc(F)cc4)cc23)CC1
InChIKey: IMRMDLZGICUAAD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity for human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 352.41, ALogP 3.76, HBA 3, HBD 2, PSA 61.02, QED 0.75
Compound (SMILES): Cc1nc2cc(OC[C@H](O)CN3CCN(Cc4nnc(-c5ccc(C(C)(C)C)cc5)o4)CC3)ccc2s1
InChIKey: PCWGBLKAGJPHPN-JOCHJYFZSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07872
Assay: Inhibition of palmitoyl-CoA oxidation in rat heart mitochondria
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 521.69, ALogP 4.51, HBA 9, HBD 1, PSA 87.75, QED 0.36
Compound (SMILES): COC[C@@H](NC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)c(C)c1
InChIKey: ZJKUSSXXGFPAIZ-CQSZACIVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human serine protease factor Xa
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 451.93, ALogP 2.46, HBA 6, HBD 2, PSA 96.97, QED 0.67
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccccc2CN2C(=O)c3ccccc3C2=O)CC1
InChIKey: AXKCFTNCUWYHCN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: In vitro ability to displace the radioligand [3H]5-CT from binding to rat 5-hydroxytryptamine 7 receptor
Measurement: Ki = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 441.53, ALogP 3.81, HBA 5, HBD 0, PSA 53.09, QED 0.54
Compound (SMILES): Cc1nc2cc(OC[C@H](O)CN3CCN(Cc4noc(-c5cccc(F)c5)n4)CC3)ccc2s1
InChIKey: IEZNVCXCZVZYRJ-LJQANCHMSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07872
Assay: Inhibition of palmitoyl-CoA oxidation in rat heart mitochondria
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 483.57, ALogP 3.35, HBA 9, HBD 1, PSA 87.75, QED 0.41
Compound (SMILES): CCC[C@@H](NC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)c(C)c1
InChIKey: AXNTTXXIDSQHMK-OAHLLOKOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human thrombin activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.96, ALogP 3.61, HBA 5, HBD 2, PSA 87.74, QED 0.68
Compound (SMILES): O=C(O)C(=O)CC(=O)c1cccc(-c2ccccc2)c1
InChIKey: RBUSCVCLCFESHS-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Concentration required for 50% inhibition of Flap endonuclease-1
Measurement: IC50 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 268.27, ALogP 2.58, HBA 3, HBD 1, PSA 71.44, QED 0.51
Compound (SMILES): COc1ccc(-c2cccc(C(=O)CC(=O)C(=O)O)c2)cc1
InChIKey: NTSYJUZCHNZNPX-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Concentration required for 50% inhibition of Flap endonuclease-1
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 298.29, ALogP 2.59, HBA 4, HBD 1, PSA 80.67, QED 0.5
Compound (SMILES): CCN1CCN(CCC(=O)Nc2ccc3c(O)c4ccc(NC(=O)CCN5CCN(CC)CC5)cc4nc3c2)CC1
InChIKey: AVGGALAOVMVIQV-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Concentration required to inhibit 50% of telomerase activity
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 561.73, ALogP 3.03, HBA 8, HBD 3, PSA 104.28, QED 0.32
Compound (SMILES): O=C(CCN1CCC(O)CC1)Nc1ccc2c(O)c3ccc(NC(=O)CCN4CCC(O)CC4)cc3nc2c1
InChIKey: BYVQQPJORNGETP-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human A2780 cells by TRAP assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 535.65, ALogP 2.66, HBA 8, HBD 5, PSA 138.26, QED 0.28
Compound (SMILES): c1cc2cc3ccc(N4CCCC4)cc3nc2cc1N1CCCC1
InChIKey: JXOBFTINMKMWKH-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Concentration required to inhibit 50% of telomerase activity
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 317.44, ALogP 4.59, HBA 3, HBD 0, PSA 19.37, QED 0.64
Compound (SMILES): COC(=O)C1=C(c2ccccc2)CC2CCC1S2
InChIKey: HLHMTIRJTBORDU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q9MYX0
Assay: Displacement of [3H]citalopram from SERT in rhesus monkey caudate-putamen
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.36, ALogP 3.28, HBA 3, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): CN1CCC(n2ccc3ccc(NC(=O)c4ccc(F)cc4)cc32)CC1
InChIKey: DKDSMUOEMDNPTM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity for human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 351.42, ALogP 4.3, HBA 3, HBD 1, PSA 37.27, QED 0.76
Compound (SMILES): CN(C)CC/N=C(\S)Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: VEYVECZRBNJMJV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity towards human cloned carbonic anhydrase I
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 465.61, ALogP 0.25, HBA 9, HBD 4, PSA 159.74, QED 0.25
Compound (SMILES): Cc1nc2cc(OC[C@H](O)CN3CCN(Cc4nc(-c5ccc(C(F)(F)F)cc5)no4)CC3(C)C)ccc2s1
InChIKey: KDWWMZSKWWXLKU-HXUWFJFHSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07872
Assay: Inhibition of palmitoyl-CoA oxidation in rat heart mitochondria
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 561.63, ALogP 5.01, HBA 9, HBD 1, PSA 87.75, QED 0.32
Compound (SMILES): COC[C@@H](NC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)c(Cl)c1
InChIKey: JNRKPCGSGPAKRR-CYBMUJFWSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human serine protease factor Xa
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 472.35, ALogP 2.8, HBA 6, HBD 2, PSA 96.97, QED 0.65
Compound (SMILES): Cc1cc(Cl)nnc1N1CCN(C(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIKey: YZCHKGKISUDFKB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in capsaicin-induced FLIPR assay
Measurement: IC50 = 2796 nM (pChEMBL 5.550000190734863)
Descriptors: MW 399.8, ALogP 3.81, HBA 4, HBD 1, PSA 61.36, QED 0.83
Compound (SMILES): Cc1cnnc(N2CCN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)c1
InChIKey: OQPLYXBPXWMQLM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in capsaicin-induced FLIPR assay
Measurement: IC50 = 4867 nM (pChEMBL 5.309999942779541)
Descriptors: MW 365.36, ALogP 3.16, HBA 4, HBD 1, PSA 61.36, QED 0.89
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H]1N(C(=O)C(O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2)C(C)C)CSC1(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
InChIKey: QIYZSNGTDPTWKA-ZUBKMQHWSA-N
Target: Gag-Pro polyprotein (SINGLE PROTEIN), Human T-cell leukemia virus 1 (strain Japan ATK-1 subtype A) (HTLV-1)
UniProt: P10274
Assay: Inhibitory binding affinity towards recombinant human T-cell leukemia virus type I (HTLV-1) protease
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 1030.28
Compound (SMILES): CC(C)=NOC[C@@H]1CCCN1C
InChIKey: XHBRUUSJRCHUBZ-VIFPVBQESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]epibatidine binding to alpha 4 beta 2 nicotinic acetylcholine receptor of rat cortex membranes
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 170.26, ALogP 1.49, HBA 3, HBD 0, PSA 24.83, QED 0.47
Compound (SMILES): CC(C)=NOC[C@H]1CCCN1C
InChIKey: XHBRUUSJRCHUBZ-SECBINFHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]epibatidine binding to alpha 4 beta 2 nicotinic acetylcholine receptor of rat cortex membranes
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 170.26, ALogP 1.49, HBA 3, HBD 0, PSA 24.83, QED 0.47
Compound (SMILES): COC(=O)C1=C(c2ccc(Cl)cc2)CC2CCC1O2
InChIKey: BTJIDHHCKXJAMB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to human dopamine transporter (hDAT)
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 278.74, ALogP 3.22, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): Cc1cnnc(N2CCN(C(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)c1
InChIKey: MEEFIYQTDXEJPE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in capsaicin-induced FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.36, ALogP 3.04, HBA 5, HBD 1, PSA 70.59, QED 0.89
Compound (SMILES): CCCCCc1cnc(NC(=O)Cc2ccccc2)s1
InChIKey: MVVBBRZSUPAWGG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Concentration required for inhibition of cyclin-dependent kinase 5 was measured by scintillation proximity assay
Measurement: IC50 = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 288.42, ALogP 4.06, HBA 3, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): O=C(Cc1ccccc1)Nc1ncc(-c2ccccc2)s1
InChIKey: KDNMPIJWMSZECJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Concentration required for inhibition of cyclin-dependent kinase 5 was measured by scintillation proximity assay
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 294.38, ALogP 3.99, HBA 3, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): COc1ccc([C@@H](CC(=O)O)CC2CCN(C(=O)CCc3ccc4c(n3)NCCC4)CC2)cn1
InChIKey: IKALVLPAIVXDBO-OAQYLSRUSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta3 integrin
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 466.58, ALogP 3.66, HBA 6, HBD 2, PSA 104.65, QED 0.58
Compound (SMILES): NC(=O)OP(=O)([O-])[O-].[Na+].[Na+]
InChIKey: ZZRCKSSPGJOTEE-UHFFFAOYSA-L
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant of anion against human carbonic anhydrase isozyme hCA I
Measurement: Ki = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 141.02, ALogP -0.83, HBA 3, HBD 3, PSA 109.85, QED 0.41
Compound (SMILES): O=C(CCN1CCCCC1)Nc1ccc2nc3ccc(NC(=O)CCN4CCCCC4)cc3c(O)c2c1
InChIKey: IDUUHJZJFNJEON-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human A2780 cells by TRAP assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 503.65, ALogP 4.72, HBA 6, HBD 3, PSA 97.8, QED 0.38
Compound (SMILES): COC(=O)C1=C(c2ccc(Br)cc2)CC2CCC1O2
InChIKey: OFBWJOISMRTYCR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to human dopamine transporter (hDAT)
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 323.19, ALogP 3.33, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)Oc2ccc(C)cc2C(=O)c2ccc(C)cc2)cc1
InChIKey: QVZAYUPDQCYYHT-UHFFFAOYSA-N
Target: Basic phospholipase A2 1 (SINGLE PROTEIN), Naja melanoleuca
UniProt: P00599
Assay: In vitro inhibitory concentration against phospholipase A2 of Naja melanoleuca venom
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 344.41, ALogP 5.06, HBA 3, HBD 0, PSA 43.37, QED 0.38
Compound (SMILES): COc1cc2c(cc1OC)C(CC(c1ccccc1)c1ccccc1)N(C(=O)C(F)(F)F)CC2
InChIKey: UKPHDLTXSLDYCX-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Inhibitory concentration against Melatonin receptor type 1B
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 469.5, ALogP 5.91, HBA 3, HBD 0, PSA 38.77, QED 0.45
Compound (SMILES): CC(=O)N1CCc2c(ccc3c2CCO3)C1CC(c1ccccc1)c1ccccc1
InChIKey: UFZQMJKTPUCLBF-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Inhibitory concentration against Melatonin receptor type 1B
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 397.52, ALogP 5.29, HBA 2, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): CN1CCN(/N=C(\S)Nc2ccc(S(=O)(=O)Nc3nnc(S(N)(=O)=O)s3)cc2)CC1
InChIKey: ZDNCDNWZGWFVKE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity towards human cloned carbonic anhydrase I
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 492.63, ALogP -0.15, HBA 10, HBD 4, PSA 162.98, QED 0.24
Compound (SMILES): Cc1nc2cc(OC[C@H](O)CN3CCN(Cc4nc(-c5ccc(Cl)cc5Cl)no4)CC3)ccc2s1
InChIKey: OSSJCLRFMVPXOU-QGZVFWFLSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07872
Assay: Inhibition of palmitoyl-CoA oxidation in rat heart mitochondria
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 534.47, ALogP 4.52, HBA 9, HBD 1, PSA 87.75, QED 0.35
Compound (SMILES): O=C1c2ccc(O)cc2CCC1Cc1ccc(O)cc1
InChIKey: FEUVSYIDCDSZQO-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in human MCF7 cells assessed as all-trans retinoic acid metabolism
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 268.31, ALogP 3.09, HBA 3, HBD 2, PSA 57.53, QED 0.88
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2)CCc2cc(O)ccc21
InChIKey: KORCTUWODUQVTH-UKTHLTGXSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in human MCF7 cells assessed as all-trans retinoic acid metabolism
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 266.3, ALogP 3.31, HBA 3, HBD 2, PSA 57.53, QED 0.78
Compound (SMILES): COc1cc2c(cc1Br)CCN(C(C)=O)C2CC(c1ccccc1)c1ccccc1
InChIKey: YVSYOUFSYLMGEO-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Inhibitory concentration against Melatonin receptor type 1B
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 464.4, ALogP 6.13, HBA 2, HBD 0, PSA 29.54, QED 0.46
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1)C1CCCN1
InChIKey: WLBXSDRVYYPHOC-PLYLYKGUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cells was determined by using [125I]NDP-MSH as radioligand
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 580.2, ALogP 3.86, HBA 6, HBD 3, PSA 76.71, QED 0.3
Compound (SMILES): CCOC[C@@H](NC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)c(C)c1
InChIKey: LHLUIQHWPRSJDS-OAHLLOKOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human serine protease factor Xa
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 465.96, ALogP 2.85, HBA 6, HBD 2, PSA 96.97, QED 0.62
Compound (SMILES): Cc1nc2cc(OC[C@H](O)CN3CCN(Cc4csc(-c5ccc(C(F)(F)F)cc5)n4)CC3)ccc2s1
InChIKey: WJCQAKVHUXMDLE-OAQYLSRUSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07872
Assay: Inhibition of palmitoyl-CoA oxidation in rat heart mitochondria
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 548.66, ALogP 5.3, HBA 8, HBD 1, PSA 61.72, QED 0.32
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(N(C)C)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: LTXKLPPWYOFXIO-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 439.52, ALogP 5.3, HBA 6, HBD 3, PSA 95.07, QED 0.38
Compound (SMILES): C/C=N\OC[C@@H]1CCCN1C
InChIKey: QTLXSRJGECVFKB-CLJBBPMWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]epibatidine binding to alpha 4 beta 2 nicotinic acetylcholine receptor of rat cortex membranes
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 156.23, ALogP 1.1, HBA 3, HBD 0, PSA 24.83, QED 0.45
Compound (SMILES): COC[C@@H](NC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)c(C(F)(F)F)c1
InChIKey: WYDILNKRHWKIGY-CYBMUJFWSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human serine protease factor Xa
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 505.9, ALogP 3.17, HBA 6, HBD 2, PSA 96.97, QED 0.6
Compound (SMILES): CN1CCN(CCC(=O)Nc2ccc3nc4ccc(NC(=O)CCN5CCN(C)CC5)cc4c(O)c3c2)CC1
InChIKey: SGXMRPFOHAFYSL-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Concentration required to inhibit 50% of telomerase activity
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 533.68, ALogP 2.25, HBA 8, HBD 3, PSA 104.28, QED 0.38
Compound (SMILES): O=P([O-])([O-])[O-].[Na+].[Na+].[Na+]
InChIKey: RYFMWSXOAZQYPI-UHFFFAOYSA-K
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition constant of anion against human carbonic anhydrase isozyme hCA IV
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 163.94
Compound (SMILES): COc1ccccc1N1CCN([C@H]2CC[C@H](N3C(=O)c4ccccc4C3=O)CC2)CC1
InChIKey: OZMAVRLBUFUUJL-WGSAOQKQSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: In vitro ability to displace the radioligand [3H]5-CT from binding to rat 5-hydroxytryptamine 7 receptor
Measurement: Ki = 2045 nM (pChEMBL 5.690000057220459)
Descriptors: MW 419.53, ALogP 3.42, HBA 5, HBD 0, PSA 53.09, QED 0.71
Compound (SMILES): COC(=O)C1=C(c2ccccc2)CC2CCC1O2
InChIKey: WCWYQSBRFMSVQV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to human dopamine transporter (hDAT)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 244.29, ALogP 2.56, HBA 3, HBD 0, PSA 35.53, QED 0.75
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(N/C(S)=N/CCN3CCOCC3)cc2)s1
InChIKey: UAWFPNAVZNTVLR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity towards human cloned carbonic anhydrase I
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 507.65, ALogP 0.02, HBA 10, HBD 4, PSA 168.97, QED 0.22
Compound (SMILES): COc1cc2c(cc1OC)C(CC(c1ccccc1)c1ccccc1)N(C(=O)c1ccccc1)CC2
InChIKey: PAVLPPHVNYXWPF-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Inhibitory concentration against Melatonin receptor type 1B
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 477.6, ALogP 6.67, HBA 3, HBD 0, PSA 38.77, QED 0.3
Compound (SMILES): O=C(CCN1CCCC1)Nc1ccc2nc3ccc(NC(=O)CCN4CCCC4)cc3c(O)c2c1
InChIKey: ZHGPGIWKJBAJMP-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Concentration required to inhibit 50% of telomerase activity
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 475.59, ALogP 3.94, HBA 6, HBD 3, PSA 97.8, QED 0.43
Compound (SMILES): COC(=O)C1=C(c2ccc(F)cc2)CC2CCC1O2
InChIKey: AQYGKZKOQFVRAD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to human dopamine transporter (hDAT)
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 262.28, ALogP 2.7, HBA 3, HBD 0, PSA 35.53, QED 0.77
Compound (SMILES): CN1CCC(c2noc3ccc(NC(=O)c4ccc(F)cc4F)cc23)CC1
InChIKey: XMLPQEYFKNHQHR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity for human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 371.39, ALogP 4.17, HBA 4, HBD 1, PSA 58.37, QED 0.75
Compound (SMILES): COc1ccc2c(c1OC)CCN(C(C)=O)C2CC(c1ccccc1)c1ccccc1
InChIKey: QSKLABQGWXYTGC-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Inhibitory concentration against Melatonin receptor type 1B
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 415.53, ALogP 5.37, HBA 3, HBD 0, PSA 38.77, QED 0.54
Compound (SMILES): CC(=O)N1CCc2cc(F)ccc2C1CC(c1ccccc1)c1ccccc1
InChIKey: UQSGYEARJITZTQ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Inhibitory concentration against Melatonin receptor type 1B
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 373.47, ALogP 5.49, HBA 1, HBD 0, PSA 20.31, QED 0.59
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(N/C(S)=N/N3CCOCC3)cc2)s1
InChIKey: VATZWJYBMQBVKJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity towards human cloned carbonic anhydrase I
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 479.59, ALogP -0.07, HBA 10, HBD 4, PSA 168.97, QED 0.25
Compound (SMILES): CN1CCC(c2noc3ccc(NC(=O)c4ccc(F)cc4Cl)cc23)CC1
InChIKey: KVIHIAIJXYTYLJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity for human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 387.84, ALogP 4.68, HBA 4, HBD 1, PSA 58.37, QED 0.71
Compound (SMILES): Cc1nc2cc(OC[C@H](O)CN3CCN(Cc4nc(-c5ccc(Cl)c(Cl)c5)no4)CC3)ccc2s1
InChIKey: JNTMOIJSFYSNBP-QGZVFWFLSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07872
Assay: Inhibition of palmitoyl-CoA oxidation in rat heart mitochondria
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 534.47, ALogP 4.52, HBA 9, HBD 1, PSA 87.75, QED 0.35
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1)C1CCN1
InChIKey: ADKXRZJLKVSHGB-SSYAZFEXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cells was determined by using [125I]NDP-MSH as radioligand
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 566.17, ALogP 3.47, HBA 6, HBD 3, PSA 76.71, QED 0.31
Compound (SMILES): O=c1c2ccccc2oc2cccc(O)c12
InChIKey: BNLRKUSVMCIOGU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Concentration required to inhibit monoamine oxidase activity by 50%
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 212.2, ALogP 2.65, HBA 3, HBD 1, PSA 50.44, QED 0.58
Compound (SMILES): COC[C@@H](NC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)c(F)c1
InChIKey: OBUFHQNBOLWWGU-CYBMUJFWSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human serine protease factor Xa
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 455.9, ALogP 2.29, HBA 6, HBD 2, PSA 96.97, QED 0.67
Compound (SMILES): COc1cccc2oc3ccccc3c(=O)c12
InChIKey: IVWOUZKNCGFRBC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Concentration required to inhibit monoamine oxidase activity by 50%
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 226.23, ALogP 2.95, HBA 3, HBD 0, PSA 39.44, QED 0.6
Compound (SMILES): O=c1c2ccccc2oc2ccc(O)cc12
InChIKey: WSACHQJPCNOREV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Concentration required to inhibit monoamine oxidase activity by 50%
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 212.2, ALogP 2.65, HBA 3, HBD 1, PSA 50.44, QED 0.58
Compound (SMILES): CCN(CC)c1cccc(NC(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)c1
InChIKey: YCDIUFZXJOHIGE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibitory concentration required to inhibit Abl tyrosine kinase
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 467.58, ALogP 6.08, HBA 6, HBD 3, PSA 95.07, QED 0.29
Compound (SMILES): CCCC(=O)N1CCc2cc(OC)c(OC)cc2C1CC(c1ccccc1)c1ccccc1
InChIKey: ZABMJCWHCROXPR-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Inhibitory concentration against Melatonin receptor type 1B
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 443.59, ALogP 6.15, HBA 3, HBD 0, PSA 38.77, QED 0.42
Compound (SMILES): COc1ccc2c(c1)C(CC(c1ccccc1)c1ccccc1)N(C(C)=O)CC2
InChIKey: QECLEPJOSVQLRW-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Inhibitory concentration against Melatonin receptor type 1B
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 385.51, ALogP 5.36, HBA 2, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): O=c1c2cc(O)c(O)cc2oc2cc(O)cc(O)c12
InChIKey: ZHTQCPCDXKMMLU-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine Xanthine oxidase assessed as reduction in uric acid level by spectrophotometry
Measurement: IC50 = 21730 nM (pChEMBL 4.659999847412109)
Descriptors: MW 260.2, ALogP 1.77, HBA 6, HBD 4, PSA 111.13, QED 0.36
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1Cl
InChIKey: XHURXRSUVMLPLE-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Concentration required for 50% inhibition of Flap endonuclease-1
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 337.16, ALogP 3.89, HBA 3, HBD 1, PSA 71.44, QED 0.51
Compound (SMILES): CN(C)CCC(=O)Nc1ccc2nc3ccc(NC(=O)CCN(C)C)cc3c(O)c2c1
InChIKey: XJMSONLFELMGED-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human A2780 cells by TRAP assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 423.52, ALogP 2.87, HBA 6, HBD 3, PSA 97.8, QED 0.48
Compound (SMILES): COc1cc2c(c(OC)c1)C(CC(c1ccccc1)c1ccccc1)N(C(C)=O)CC2
InChIKey: GDUUJQHYQZBCSG-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Inhibitory concentration against Melatonin receptor type 1B
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 415.53, ALogP 5.37, HBA 3, HBD 0, PSA 38.77, QED 0.54
Compound (SMILES): Cc1cc(Cl)nnc1N1CCN(C(=O)Nc2nc3ccc(F)cc3s2)CC1
InChIKey: NVGYMPKAWRBFSM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in capsaicin-induced FLIPR assay
Measurement: IC50 = 2178 nM (pChEMBL 5.659999847412109)
Descriptors: MW 406.87, ALogP 3.54, HBA 6, HBD 1, PSA 74.25, QED 0.7
Compound (SMILES): Cc1cnnc(N2CCN(C(=O)Nc3nc4ccc(F)cc4s3)CC2)c1
InChIKey: ZKHMNVBOQDVEMA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in capsaicin-induced FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.43, ALogP 2.89, HBA 6, HBD 1, PSA 74.25, QED 0.75
Compound (SMILES): O=C(O)C(=O)CC(=O)c1cc(-c2ccccc2)ccc1Cl
InChIKey: DQUKQIILXHPNEG-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Concentration required for 50% inhibition of Flap endonuclease-1
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 302.71, ALogP 3.23, HBA 3, HBD 1, PSA 71.44, QED 0.52
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(N/C(S)=N/CCN3CCNCC3)cc2)s1
InChIKey: HWADPEMDUDRDOV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity towards human cloned carbonic anhydrase I
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 506.66, ALogP -0.41, HBA 10, HBD 5, PSA 171.77, QED 0.18
Compound (SMILES): CCC(NCCc1cccs1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CCN)CC1
InChIKey: SNRQCDXFSFMSON-PLYLYKGUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cells was determined by using [125I]NDP-MSH as radioligand
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 582.21, ALogP 4.41, HBA 6, HBD 3, PSA 90.7, QED 0.28
Compound (SMILES): O=c1c2ccccc2oc2ccccc12
InChIKey: JNELGWHKGNBSMD-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 196.21, ALogP 2.95, HBA 2, HBD 0, PSA 30.21, QED 0.52