lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)c1ccc([C@]2(O)CCN(c3ccc(C#N)c(Cl)c3)[C@H]2C)cn1
InChIKey: ZZRUBPUOTYXWMT-BUXKBTBVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor T877A mutant (unknown origin) expressed in human Cos-7 cells co-expressing pGL3-MMTV-luc vector assessed as luciferase activity by reporter gene assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 370.84, ALogP 2.45, HBA 5, HBD 2, PSA 89.25, QED 0.87
Compound (SMILES): C[C@@H]1N(c2ccc(C#N)c(Cl)c2)CC[C@@]1(O)c1ccc(C(=O)N(C)C)nc1
InChIKey: GKWGLSVLWXPCQU-RBZFPXEDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor T877A mutant (unknown origin) expressed in human Cos-7 cells co-expressing pGL3-MMTV-luc vector assessed as luciferase activity by reporter gene assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 384.87, ALogP 2.79, HBA 5, HBD 1, PSA 80.46, QED 0.88
Compound (SMILES): CNC(=O)c1ccc([C@@]2(O)CCN(c3ccc(C#N)c(Cl)c3)[C@@H]2C)cn1
InChIKey: ZZRUBPUOTYXWMT-CWTRNNRKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor T877A mutant (unknown origin) expressed in human Cos-7 cells co-expressing pGL3-MMTV-luc vector assessed as luciferase activity by reporter gene assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 370.84, ALogP 2.45, HBA 5, HBD 2, PSA 89.25, QED 0.87
Compound (SMILES): C[C@@H]1N(c2ccc(C#N)c(Cl)c2)CC[C@@]1(O)c1ccc(N2CCCC2=O)nc1
InChIKey: OSTYBKGPXMJZRP-QKKBWIMNSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of Androgen receptor T877A mutant (unknown origin) expressed in Freestyle293F cells
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 396.88, ALogP 3.22, HBA 5, HBD 1, PSA 80.46, QED 0.86
Compound (SMILES): CNC(=O)c1ccc([C@]2(O)CCN(c3ccc(C#N)c(OC)c3)[C@H]2C)cn1
InChIKey: LDUKQKKGUQPSNE-RBZFPXEDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of Androgen receptor T877A mutant (unknown origin) expressed in Freestyle293F cells
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 366.42, ALogP 1.81, HBA 6, HBD 2, PSA 98.48, QED 0.86
Compound (SMILES): CNC(=O)c1ccc([C@]2(O)CCN(c3ccc(C#N)cc3)[C@H]2C)cn1
InChIKey: WLYBSAPGUZCDGP-DJJJIMSYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of Androgen receptor T877A mutant (unknown origin) expressed in Freestyle293F cells
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 336.4, ALogP 1.8, HBA 5, HBD 2, PSA 89.25, QED 0.89
Compound (SMILES): CNC(=O)c1ccc([C@]2(O)CCN(c3ccc(C#N)c(F)c3)[C@H]2C)cn1
InChIKey: OKEFCPLFHOVMQE-BUXKBTBVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of Androgen receptor T877A mutant (unknown origin) expressed in Freestyle293F cells
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 354.39, ALogP 1.94, HBA 5, HBD 2, PSA 89.25, QED 0.88
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: NOMMDDJXQZMDFN-UKTHLTGXSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 387.42, ALogP 1.9, HBA 6, HBD 2, PSA 131.51, QED 0.57
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)ccc1O
InChIKey: GHISFLWEZHJNCZ-XYOKQWHBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 373.39, ALogP 1.59, HBA 6, HBD 3, PSA 142.51, QED 0.54
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: SNMPAPSBGBKXIB-YRNVUSSQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 359.36, ALogP 1.29, HBA 6, HBD 4, PSA 153.51, QED 0.37
Compound (SMILES): N#C/C(=C\c1ccc(O)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: MHRHXOFNYLOFBQ-FMIVXFBMSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 33.8 nM (pChEMBL 7.46999979019165)
Descriptors: MW 343.36, ALogP 1.59, HBA 5, HBD 3, PSA 133.28, QED 0.57
Compound (SMILES): CN(C)c1ccc(/C=C(\C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: XLPNGVMWJRAKDJ-SDNWHVSQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 370.43, ALogP 1.95, HBA 5, HBD 2, PSA 116.29, QED 0.62
Compound (SMILES): N#C/C(=C\C=C\c1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: KVHOSNWOURHMFC-DUEVJXGLSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 31.3 nM (pChEMBL 7.5)
Descriptors: MW 353.4, ALogP 2.44, HBA 4, HBD 2, PSA 113.05, QED 0.49
Compound (SMILES): N#C/C(=C\c1cccs1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: BMEIBNMJGNTCBC-CSKARUKUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 333.39, ALogP 1.94, HBA 5, HBD 2, PSA 113.05, QED 0.66
Compound (SMILES): N#C/C(=C\c1ccc2c(c1)OCO2)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: VIYDJORIKGLHBK-KPKJPENVSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 371.37, ALogP 1.61, HBA 6, HBD 2, PSA 131.51, QED 0.62
Compound (SMILES): N=c1oc2ccccc2cc1C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: CKWVTUATPSJHFV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 343.36, ALogP 1.81, HBA 5, HBD 3, PSA 126.25, QED 0.67
Compound (SMILES): N#C/C(=N\Nc1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: KVVSPMCJJRRQDX-XSFVSMFZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 343.37, ALogP 1.26, HBA 6, HBD 3, PSA 137.44, QED 0.55
Compound (SMILES): N#C/C(C(=O)Nc1ccc(S(N)(=O)=O)cc1)=C(\S)Nc1ccccc1
InChIKey: SUJMKTHGHQXFCQ-JQIJEIRASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 374.45, ALogP 2.05, HBA 6, HBD 4, PSA 125.08, QED 0.36
Compound (SMILES): CC(=O)C1=NN(c2ccccc2)/C(=C(\C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)S1
InChIKey: IXGBFMMLEHEAAF-MNDPQUGUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 441.49, ALogP 2.16, HBA 8, HBD 2, PSA 145.72, QED 0.53
Compound (SMILES): N#CCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: IQSWUJWQROLSRO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 239.26, ALogP 0.19, HBA 4, HBD 2, PSA 113.05, QED 0.78
Compound (SMILES): N#C/C(=C\c1ccccc1Cl)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: QVZVTKGJWKKFND-FMIVXFBMSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 361.81, ALogP 2.53, HBA 4, HBD 2, PSA 113.05, QED 0.64
Compound (SMILES): N#C/C(=C\c1ccc(Cl)cc1Cl)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: LEEOVQVTACFZCO-YRNVUSSQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 396.25, ALogP 3.19, HBA 4, HBD 2, PSA 113.05, QED 0.61
Compound (SMILES): N#C/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: YWYCMJVJVXTPGX-FMIVXFBMSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 372.36, ALogP 1.79, HBA 6, HBD 2, PSA 156.19, QED 0.35
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: QXQNJZWSHHTRMF-JLHYYAGUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 357.39, ALogP 1.89, HBA 5, HBD 2, PSA 122.28, QED 0.62
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2ccc(O)cc2)[C@@H](C)O)CSC(=O)[C@H](CCSC)NC1=O
InChIKey: QPIROHVZMLYRNN-YRNJLPRFSA-N
Target: Receptor-histidine kinase AgrC (SINGLE PROTEIN), Staphylococcus aureus
UniProt: O07911
Assay: Inhibition of AgrC in mid-exponential phase Staphylococcus aureus RN8463 assessed as beta-lactamase activity incubated for 80 mins by spectrophotometric method
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 961.13, ALogP -2.18, HBA 15, HBD 12, PSA 344.78, QED 0.07
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: QINDFPJMDWKMJO-UXKBMQANSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human HEK293 cells expressing APPNL/NotchDeltaE/EGFP/UAS-firefly luciferase assessed as inhibition of IAbeta40 secretion by ELISA
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 1392.8
Compound (SMILES): COc1ccccc1O[C@@H](c1ccccc1)[C@H]1CCNC1
InChIKey: WDFMVSDPRALOJK-YJBOKZPZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human recombinant DAT transfected in HEK293 cell membrane
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 283.37, ALogP 3.42, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): COc1ccccc1O[C@H](c1ccccc1)[C@@H]1CCNC1
InChIKey: WDFMVSDPRALOJK-CRAIPNDOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human recombinant DAT transfected in HEK293 cell membrane
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 283.37, ALogP 3.42, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): COc1ccccc1O[C@H](c1ccccc1)[C@H]1CCNC1
InChIKey: WDFMVSDPRALOJK-MAUKXSAKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human recombinant DAT transfected in HEK293 cell membrane
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 283.37, ALogP 3.42, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): COc1ccccc1O[C@@H](c1ccccc1)[C@@H]1CCNC1
InChIKey: WDFMVSDPRALOJK-QAPCUYQASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human recombinant DAT transfected in HEK293 cell membrane
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 283.37, ALogP 3.42, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): Cc1ccccc1O[C@@H](c1ccccc1)[C@H]1CCNC1
InChIKey: YHCLEHAMAKETBI-WMZOPIPTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human recombinant DAT transfected in HEK293 cell membrane
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 267.37, ALogP 3.72, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): Cc1ccccc1O[C@H](c1ccccc1)[C@@H]1CCNC1
InChIKey: YHCLEHAMAKETBI-SJLPKXTDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human recombinant DAT transfected in HEK293 cell membrane
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 267.37, ALogP 3.72, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): Clc1ccccc1O[C@@H](c1ccccc1)[C@H]1CCNC1
InChIKey: KBLODNDMWLXBEK-YOEHRIQHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human recombinant DAT transfected in HEK293 cell membrane
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 287.79, ALogP 4.07, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Clc1ccccc1O[C@H](c1ccccc1)[C@@H]1CCNC1
InChIKey: KBLODNDMWLXBEK-RHSMWYFYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human recombinant DAT transfected in HEK293 cell membrane
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 287.79, ALogP 4.07, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Clc1cccc(O[C@@H](c2ccccc2)[C@H]2CCNC2)c1
InChIKey: UUSPTDRDECONSP-YOEHRIQHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 by luminescence assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 287.79, ALogP 4.07, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Clc1cccc(O[C@H](c2ccccc2)[C@@H]2CCNC2)c1
InChIKey: UUSPTDRDECONSP-RHSMWYFYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human recombinant DAT transfected in HEK293 cell membrane
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 287.79, ALogP 4.07, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Clc1ccc(O[C@@H](c2ccccc2)[C@H]2CCNC2)cc1
InChIKey: FDZMWAFQMOJQFO-YOEHRIQHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human recombinant DAT transfected in HEK293 cell membrane
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 287.79, ALogP 4.07, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Clc1ccc(O[C@H](c2ccccc2)[C@@H]2CCNC2)cc1
InChIKey: FDZMWAFQMOJQFO-RHSMWYFYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human recombinant DAT transfected in HEK293 cell membrane
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 287.79, ALogP 4.07, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Fc1ccccc1O[C@H](c1ccccc1)[C@@H]1CCNC1
InChIKey: NCBYCBRHLYXVNZ-RHSMWYFYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human recombinant DAT transfected in HEK293 cell membrane
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 271.33, ALogP 3.56, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Clc1cccc(O[C@@H](c2ccccc2)[C@H]2CCNC2)c1Cl
InChIKey: MCHVXQNUHBOZIA-GUYCJALGSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 by luminescence assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 322.24, ALogP 4.72, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Clc1cccc(O[C@H](c2ccccc2)[C@@H]2CCNC2)c1Cl
InChIKey: MCHVXQNUHBOZIA-CXAGYDPISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human recombinant DAT transfected in HEK293 cell membrane
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 322.24, ALogP 4.72, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Clc1ccc(O[C@@H](c2ccccc2)[C@H]2CCNC2)c(Cl)c1
InChIKey: DRRQCYGCMNHHQK-GUYCJALGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human recombinant DAT transfected in HEK293 cell membrane
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 322.24, ALogP 4.72, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Clc1cccc(Cl)c1O[C@@H](c1ccccc1)[C@H]1CCNC1
InChIKey: URVPSAOJVKMKND-BBRMVZONSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human recombinant DAT transfected in HEK293 cell membrane
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 322.24, ALogP 4.72, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Clc1cccc(Cl)c1O[C@H](c1ccccc1)[C@@H]1CCNC1
InChIKey: URVPSAOJVKMKND-CZUORRHYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human recombinant DAT transfected in HEK293 cell membrane
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 322.24, ALogP 4.72, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Clc1cc(Cl)cc(O[C@@H](c2ccccc2)[C@H]2CCNC2)c1
InChIKey: MJNJOFYBUSUCSO-GUYCJALGSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 by luminescence assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 322.24, ALogP 4.72, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Clc1cc(Cl)cc(O[C@H](c2ccccc2)[C@@H]2CCNC2)c1
InChIKey: MJNJOFYBUSUCSO-CXAGYDPISA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 by luminescence assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 322.24, ALogP 4.72, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): N=C(N)c1ccc(OC[C@@H]2COc3cc(N(Cc4ccccc4)C(=O)C(=O)O)ccc3O2)cc1
InChIKey: CACQVXQRLSNTQI-HXUWFJFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) using S-2238 as substrate preincubated with enzyme for 15 mins prior to substrate addition measured every 10 s by amidolytic method
Measurement: Ki = 5180 nM (pChEMBL 5.289999961853027)
Descriptors: MW 461.47, ALogP 2.81, HBA 6, HBD 3, PSA 135.17, QED 0.28
Compound (SMILES): N=C(N)c1ccc(OC[C@H]2COc3cc(N(Cc4ccccc4)C(=O)C(=O)O)ccc3O2)cc1
InChIKey: CACQVXQRLSNTQI-FQEVSTJZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) using S-2238 as substrate preincubated with enzyme for 15 mins prior to substrate addition measured every 10 s by amidolytic method
Measurement: Ki = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 461.47, ALogP 2.81, HBA 6, HBD 3, PSA 135.17, QED 0.28
Compound (SMILES): N=C(N)c1ccc(OC[C@@H]2COc3ccc(N(Cc4ccccc4)C(=O)C(=O)O)cc3O2)cc1
InChIKey: WINLUFCVTCWULP-HXUWFJFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) using S-2238 as substrate preincubated with enzyme for 15 mins prior to substrate addition measured every 10 s by amidolytic method
Measurement: Ki = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 461.47, ALogP 2.81, HBA 6, HBD 3, PSA 135.17, QED 0.28
Compound (SMILES): N=C(N)c1ccc(OC[C@H]2COc3ccc(N(Cc4ccccc4)C(=O)C(=O)O)cc3O2)cc1
InChIKey: WINLUFCVTCWULP-FQEVSTJZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) using S-2238 as substrate preincubated with enzyme for 15 mins prior to substrate addition measured every 10 s by amidolytic method
Measurement: Ki = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 461.47, ALogP 2.81, HBA 6, HBD 3, PSA 135.17, QED 0.28
Compound (SMILES): CC(C)CN(CC(=O)NO)S(=O)(=O)c1ccc(OCc2ccccc2)cc1
InChIKey: FGQTUBBIXYISNM-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 using Mca-Lys-Pro- Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 2 hrs prior to substrate addition measured every 15 secs for 15 mins by fluorometric analysis
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 392.48, ALogP 2.42, HBA 5, HBD 2, PSA 95.94, QED 0.5
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(OCc2ccccc2)cc1)NO
InChIKey: ZVJILQAAQQNBOP-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of human recombinant ADAMTS4 expressed in HEk293 cells using FAM-AEwLQGRPISIAK-TAMRA as substrate measured for 15 mins by fluorometric analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 336.37, ALogP 1.05, HBA 5, HBD 3, PSA 104.73, QED 0.52
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)NO
InChIKey: UGRPRGWEEBXORM-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 using Mca-Lys-Pro- Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 2 hrs prior to substrate addition measured every 15 secs for 15 mins by fluorometric analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 336.37, ALogP 1.65, HBA 5, HBD 3, PSA 104.73, QED 0.53
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(Oc2ccccc2)nc1)NO
InChIKey: BTMSEVQRJBBBAY-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using Mca-Lys-Pro- Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 2 hrs prior to substrate addition measured every 15 secs for 15 mins by fluorometric analysis
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 323.33, ALogP 0.66, HBA 6, HBD 3, PSA 117.62, QED 0.53
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(OCc2ccc(F)cc2Cl)cc1)NO
InChIKey: CHTZMALPRVCUIK-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 catalytic domain using Mca-Lys-Pro- Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 2 hrs prior to substrate addition measured every 15 secs for 15 mins by fluorometric analysis
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 388.8, ALogP 1.84, HBA 5, HBD 3, PSA 104.73, QED 0.5
Compound (SMILES): CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(C(C)C)cc1
InChIKey: QCXBVGNDRYQVJO-GRSHGNNSSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at GAL4 DBD-fused PPARgamma LBD (unknown origin) expressed in pG5 luc and pBIND transfected HEK293T cells assessed as transcriptional activation incubated for 12 hrs by fluorescence based luciferase assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 336.41, ALogP 5.75, HBA 1, HBD 1, PSA 37.3, QED 0.77
Compound (SMILES): CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccccc1
InChIKey: MVHHIVKPIOEVNA-SXGWCWSVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to GAL4-DBD-fused PPARgamma ligand binding domain (unknown origin) expressed in HEK293T cells by spectra-fluorophotometry analysis
Measurement: Kd = 7940 nM (pChEMBL 5.099999904632568)
Descriptors: MW 294.32, ALogP 4.63, HBA 1, HBD 1, PSA 37.3, QED 0.9
Compound (SMILES): C[C@H](NC(=O)c1sccc1OCc1ccc(Cl)cc1)c1ccccc1
InChIKey: RFZPGNRLOKVZJY-AWEZNQCLSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15357
Assay: Inhibition of human SHIP2 (419 to 732 residues) expressed in Escherichia coli by malachite green phosphate assay
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 371.89, ALogP 5.47, HBA 3, HBD 1, PSA 38.33, QED 0.62
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
InChIKey: ITNPUMWFZSSQHR-OURKOHGDSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Mixed type inhibition of chymotrypsin-like activity of human constitutive 20s proteasome beta-5 subunit using Suc-LLVY-AMC as substrate assessed as inhibition constant for dissociation of enzyme-substrate-inhibitor complex incubated for 15 mins prior to substrate addition measured after 45 mins by fluorescence assay
Measurement: Ki = 316 nM (pChEMBL 6.5)
Descriptors: MW 1089.34
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
InChIKey: GGDCRYXHMVNDSR-MBXWNNNFSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of human constitutive 20s proteasome beta-2 subunit using Boc-LRR-AMC as substrate assessed as remaining activity incubated for 15 mins prior to substrate addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 1202.5
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
InChIKey: VZMANQFEVRSMIN-WHDKMUDOSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of human constitutive 20s proteasome beta-2 subunit using Boc-LRR-AMC as substrate assessed as remaining activity incubated for 15 mins prior to substrate addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1749.09
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
InChIKey: SHLORHMSEWCWNG-XXWMGPBWSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of human constitutive 20s proteasome beta-2 subunit using Boc-LRR-AMC as substrate assessed as remaining activity incubated for 15 mins prior to substrate addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 1862.25
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
InChIKey: VORINBOSCFXILU-XTUFHSFUSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of human constitutive 20s proteasome beta-2 subunit using Boc-LRR-AMC as substrate assessed as remaining activity incubated for 15 mins prior to substrate addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 1975.41
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
InChIKey: VTCPKUWVGRDXTB-BFFKYOPISA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of human constitutive 20s proteasome beta-2 subunit using Boc-LRR-AMC as substrate assessed as remaining activity incubated for 15 mins prior to substrate addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 2088.57
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
InChIKey: POKHUQMVRUQAIR-VLGFDKLWSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of postacid activity of human constitutive 20s proteasome beta-1 subunit using Z-LLE-betaNA as substrate assessed as remaining activity incubated for 15 mins prior to substrate addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 2314.89
Compound (SMILES): C/C=C\NC(=O)[C@H]1NC(=O)[C@H](CC(N)=O)CC(=O)[C@@H](NC(=O)C(=O)[C@@H](C)CC)Cc2ccc(O)c(c2)-c2cccc3c2NC(=O)[C@@]3(O)[C@@H]1O
InChIKey: AFHGEWVXXQPUJF-JDBYEFRYSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of postacid activity of human constitutive 20s proteasome beta-1 subunit using Z-LLE-betaNA as substrate assessed as remaining activity incubated for 15 mins prior to substrate addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 677.71, ALogP -0.2, HBA 10, HBD 8, PSA 254.32, QED 0.17
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
InChIKey: LEFDHTPNDGQXKD-KUNNGYQLSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of proteasome beta-5 subunit in HEK293 cells using Suc-LLVY-Glo as substrate incubated for 2 hrs prior to substrate addition measured after 10 mins by cell-based proteasome-Glo beta5 assay
Measurement: IC50 = 7970 nM (pChEMBL 5.099999904632568)
Descriptors: MW 749.87, ALogP 4.24, HBA 8, HBD 6, PSA 184.19, QED 0.1
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
InChIKey: PNAOQGBEWNBVLZ-NTFIELQZSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Noncompetitive inhibition of chymotrypsin-like activity of human constitutive 20s proteasome beta-5 subunit using Suc-LLVY-AMC as substrate assessed as inhibition constant for dissociation of enzyme-inhibitor complex incubated for 15 mins prior to substrate addition measured after 45 mins by fluorescence assay
Measurement: Ki = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 649.75, ALogP 2.67, HBA 7, HBD 6, PSA 171.88, QED 0.12
Compound (SMILES): CN(C)c1ccc(-n2cc(Cn3cccc(O)c3=S)nn2)cc1
InChIKey: VARHYESHZAMQSG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) after 60 mins by SAMDI spectrophotometric analysis
Measurement: IC50 = 1023 nM (pChEMBL 5.989999771118164)
Descriptors: MW 327.41, ALogP 2.62, HBA 7, HBD 1, PSA 59.11, QED 0.75
Compound (SMILES): Oc1cccn(Cc2ccc(-c3ccncc3)cc2)c1=S
InChIKey: DMRCMNDKMGYLTJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) after 60 mins by SAMDI spectrophotometric analysis
Measurement: IC50 = 2204 nM (pChEMBL 5.659999847412109)
Descriptors: MW 294.38, ALogP 4.03, HBA 4, HBD 1, PSA 38.05, QED 0.74
Compound (SMILES): Cc1ccccc1-c1ccc(Cn2cccc(O)c2=S)cc1
InChIKey: DOHFVNLRXRZBSF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) after 60 mins by SAMDI spectrophotometric analysis
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 307.42, ALogP 4.95, HBA 3, HBD 1, PSA 25.16, QED 0.69
Compound (SMILES): Cc1cccc(-c2ccc(Cn3cccc(O)c3=S)cc2)c1
InChIKey: VCVFDFCFZRXJQH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) after 60 mins by SAMDI spectrophotometric analysis
Measurement: IC50 = 812 nM (pChEMBL 6.090000152587891)
Descriptors: MW 307.42, ALogP 4.95, HBA 3, HBD 1, PSA 25.16, QED 0.69
Compound (SMILES): Cc1ccc(-c2ccc(Cn3cccc(O)c3=S)cc2)cc1
InChIKey: QBARVXAQLMAXTF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) after 60 mins by SAMDI spectrophotometric analysis
Measurement: IC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 307.42, ALogP 4.95, HBA 3, HBD 1, PSA 25.16, QED 0.69
Compound (SMILES): N#Cc1cc(-c2ccccc2)ccc1Cn1cccc(O)c1=S
InChIKey: TZDGNRUZWSBGLH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) after 60 mins by SAMDI spectrophotometric analysis
Measurement: IC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 318.4, ALogP 4.51, HBA 4, HBD 1, PSA 48.95, QED 0.72
Compound (SMILES): N#Cc1ccc(-c2ccc(Cn3cccc(O)c3=S)cc2)cc1
InChIKey: WCWZVEVUQRILIT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) after 60 mins by SAMDI spectrophotometric analysis
Measurement: IC50 = 957 nM (pChEMBL 6.019999980926514)
Descriptors: MW 318.4, ALogP 4.51, HBA 4, HBD 1, PSA 48.95, QED 0.72
Compound (SMILES): Oc1cccn(Cc2ccc(-c3ccccc3)cc2)c1=S
InChIKey: QAQHTIZBMUQYEL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) after 60 mins by SAMDI spectrophotometric analysis
Measurement: IC50 = 847 nM (pChEMBL 6.070000171661377)
Descriptors: MW 293.39, ALogP 4.64, HBA 3, HBD 1, PSA 25.16, QED 0.71
Compound (SMILES): Oc1ccc[nH]c1=S
InChIKey: MARYDOMJDFATPK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) after 60 mins by SAMDI spectrophotometric analysis
Measurement: IC50 = 681 nM (pChEMBL 6.170000076293945)
Descriptors: MW 127.17, ALogP 1.45, HBA 2, HBD 2, PSA 36.02, QED 0.52
Compound (SMILES): Oc1cccn(Cc2ccccc2)c1=S
InChIKey: UBQRNOYIALBFRK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) after 60 mins by SAMDI spectrophotometric analysis
Measurement: IC50 = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 217.29, ALogP 2.97, HBA 3, HBD 1, PSA 25.16, QED 0.78
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@]2(C)CO2)cc1
InChIKey: WQAVPPWWLLVGFK-FRDWYVIJSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of human 20S immuno proteosome beta1i subunit using Ac-PAL-AMC as substrate measured after 30 mins
Measurement: IC50 = 14730 nM (pChEMBL 4.829999923706055)
Descriptors: MW 580.68, ALogP 0.64, HBA 8, HBD 3, PSA 138.6, QED 0.28
Compound (SMILES): C=C[C@H](C[C@@H]1C[C@@H]1NC(=O)[C@@H]1OC(=O)[C@H]1[C@@H](C)CC)NC(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIKey: RUKLSVWZQBRZFC-HOQRUEGKSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit using Suc-LLVY-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 485.58, ALogP 2.45, HBA 6, HBD 3, PSA 122.83, QED 0.31
Compound (SMILES): C=C[C@H](C[C@@H]1C[C@@H]1NC(=O)[C@@H]1OC(=O)[C@H]1[C@@H](C)CC)NC(=O)c1ccc2ccccc2c1
InChIKey: BNUDCUHAJQYFTO-VZPQPJJMSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit using Suc-LLVY-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 434.54, ALogP 3.61, HBA 4, HBD 2, PSA 84.5, QED 0.47
Compound (SMILES): C=C[C@H](C[C@@H]1C[C@@H]1NC(=O)[C@@H]1OC(=O)[C@H]1[C@@H](C)CC)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: VOXWWRATXLFDPL-AWYZUKNCSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit using Suc-LLVY-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 561.68, ALogP 3.68, HBA 6, HBD 3, PSA 122.83, QED 0.24
Compound (SMILES): CC(C)(C)NC(=O)NCCN1CC(NC(=O)c2cc(Cl)cc(Cl)c2)C1
InChIKey: MVTQDUOTCXKWRH-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human T-type calcium channel Cav3.2 expressed in T-Rex293 cells by whole cell patch clamp assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 387.31, ALogP 2.51, HBA 3, HBD 3, PSA 73.47, QED 0.73
Compound (SMILES): CC(C)(C)NC(=O)NCCN1CCC(NC(=O)c2cc(Cl)cc(Cl)c2)C1
InChIKey: KZZLPEDTXKFFBE-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human T-type calcium channel Cav3.2 expressed in T-Rex293 cells by whole cell patch clamp assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 401.34, ALogP 2.9, HBA 3, HBD 3, PSA 73.47, QED 0.71
Compound (SMILES): CC(C)(C)NC(=O)NCCN1CCCC(NC(=O)c2cc(Cl)cc(Cl)c2)C1
InChIKey: VFYCRQPXOCSACN-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human T-type calcium channel Cav3.2 expressed in T-Rex293 cells by whole cell patch clamp assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 415.37, ALogP 3.29, HBA 3, HBD 3, PSA 73.47, QED 0.69
Compound (SMILES): CC(C)(C)NC(=O)NCCN1CCC(O)(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIKey: RVVNJGFVFJSAHY-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human T-type calcium channel Cav3.2 expressed in T-Rex293 cells by whole cell patch clamp assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 445.39, ALogP 2.65, HBA 4, HBD 4, PSA 93.7, QED 0.54
Compound (SMILES): CC(C)(C)NC(=O)NCCN1CCC(CO)(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIKey: RAZOFRCGTLUGNK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.42, ALogP 2.9, HBA 4, HBD 4, PSA 93.7, QED 0.5
Compound (SMILES): Fc1ccc(O[C@@H](c2ccccc2)[C@H]2CCNC2)c(F)c1
InChIKey: KXRRNOJECCYJIA-GUYCJALGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human recombinant DAT transfected in HEK293 cell membrane
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 289.32, ALogP 3.69, HBA 2, HBD 1, PSA 21.26, QED 0.93
Compound (SMILES): Fc1cccc(F)c1O[C@@H](c1ccccc1)[C@H]1CCNC1
InChIKey: RSAGNBIVUSOUTP-BBRMVZONSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human recombinant DAT transfected in HEK293 cell membrane
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 289.32, ALogP 3.69, HBA 2, HBD 1, PSA 21.26, QED 0.93
Compound (SMILES): Fc1cc(F)cc(O[C@H](c2ccccc2)[C@@H]2CCNC2)c1
InChIKey: UAGADFQXODVTNQ-CXAGYDPISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human recombinant DAT transfected in HEK293 cell membrane
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 289.32, ALogP 3.69, HBA 2, HBD 1, PSA 21.26, QED 0.93
Compound (SMILES): Fc1cc(Cl)ccc1O[C@@H](c1ccccc1)[C@H]1CCNC1
InChIKey: QFQJPPPPEDIVLD-GUYCJALGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human recombinant DAT transfected in HEK293 cell membrane
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 305.78, ALogP 4.21, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): Fc1ccc(O[C@@H](c2ccccc2)[C@H]2CCNC2)c(Cl)c1
InChIKey: GFBHUZKPXOPMMX-GUYCJALGSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 by luminescence assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 305.78, ALogP 4.21, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): COc1cc(Cl)ccc1O[C@@H](c1ccccc1)[C@H]1CCNC1
InChIKey: GIKANUDLIOICAL-KSSFIOAISA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 by luminescence assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 317.82, ALogP 4.08, HBA 3, HBD 1, PSA 30.49, QED 0.9
Compound (SMILES): COc1cc(Cl)ccc1O[C@H](c1ccccc1)[C@@H]1CCNC1
InChIKey: GIKANUDLIOICAL-RDTXWAMCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human recombinant DAT transfected in HEK293 cell membrane
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 317.82, ALogP 4.08, HBA 3, HBD 1, PSA 30.49, QED 0.9
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1O[C@@H](c1ccccc1)[C@H]1CCNC1
InChIKey: BMBZYVSLEAFRRW-KSSFIOAISA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 by luminescence assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 328.37, ALogP 3.33, HBA 5, HBD 1, PSA 73.63, QED 0.65
Compound (SMILES): Cc1cc(Cl)ccc1O[C@@H](c1ccccc1)[C@H]1CCNC1
InChIKey: ZBOZPXXCXYETEE-YJBOKZPZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human recombinant DAT transfected in HEK293 cell membrane
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 301.82, ALogP 4.38, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): Clc1cc(Cl)c(Cl)c(O[C@@H](c2ccccc2)[C@H]2CCNC2)c1
InChIKey: OIMUKKZXUMOQAB-SJCJKPOMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human recombinant DAT transfected in HEK293 cell membrane
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 356.68, ALogP 5.38, HBA 2, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): Clc1cc(Cl)c(Cl)c(O[C@H](c2ccccc2)[C@@H]2CCNC2)c1
InChIKey: OIMUKKZXUMOQAB-SJKOYZFVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 by luminescence assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 356.68, ALogP 5.38, HBA 2, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): Clc1ccc(Cl)c(O[C@@H](c2ccccc2)[C@H]2CCNC2)c1Cl
InChIKey: HIKRIVCRSDESKA-LRDDRELGSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 by luminescence assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 356.68, ALogP 5.38, HBA 2, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): Clc1ccc(Cl)c(O[C@H](c2ccccc2)[C@@H]2CCNC2)c1Cl
InChIKey: HIKRIVCRSDESKA-MLGOLLRUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 by luminescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 356.68, ALogP 5.38, HBA 2, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): Fc1ccc(F)c(O[C@@H](c2ccccc2)[C@H]2CCNC2)c1F
InChIKey: DHKBDZKBBAEQNU-LRDDRELGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human recombinant DAT transfected in HEK293 cell membrane
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 307.31, ALogP 3.83, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): Fc1cc(F)c(Cl)c(O[C@@H](c2ccccc2)[C@H]2CCNC2)c1Cl
InChIKey: IJNSXDVGJQEXPC-ZBEGNZNMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human recombinant DAT transfected in HEK293 cell membrane
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 358.21, ALogP 5, HBA 2, HBD 1, PSA 21.26, QED 0.78
Compound (SMILES): Fc1cc(F)c(Cl)c(O[C@H](c2ccccc2)[C@@H]2CCNC2)c1Cl
InChIKey: IJNSXDVGJQEXPC-BDJLRTHQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human recombinant DAT transfected in HEK293 cell membrane
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 358.21, ALogP 5, HBA 2, HBD 1, PSA 21.26, QED 0.78
Compound (SMILES): Fc1cc(Cl)cc(Cl)c1O[C@@H](c1ccccc1)[C@H]1CCNC1
InChIKey: IRFOFLZPBFIIGA-LRDDRELGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human recombinant DAT transfected in HEK293 cell membrane
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 340.23, ALogP 4.86, HBA 2, HBD 1, PSA 21.26, QED 0.86
Compound (SMILES): Fc1ccc(F)c(O[C@@H](c2ccccc2)[C@H]2CCNC2)c1Cl
InChIKey: DPINDTNFGDXWLU-LRDDRELGSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 by luminescence assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 323.77, ALogP 4.35, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): Fc1ccc(F)c(O[C@H](c2ccccc2)[C@@H]2CCNC2)c1Cl
InChIKey: DPINDTNFGDXWLU-MLGOLLRUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 by luminescence assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 323.77, ALogP 4.35, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): Fc1ccc(F)c(O[C@H](c2ccccc2)[C@H]2CCNC2)c1Cl
InChIKey: DPINDTNFGDXWLU-BLLLJJGKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant SERT expressed in HEK293 cells assessed as inhibition of [3H]5HT reuptake
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 323.77, ALogP 4.35, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): Fc1ccc(F)c(O[C@@H](c2ccccc2)[C@@H]2CCNC2)c1Cl
InChIKey: DPINDTNFGDXWLU-WBMJQRKESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant SERT expressed in HEK293 cells assessed as inhibition of [3H]5HT reuptake
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 323.77, ALogP 4.35, HBA 2, HBD 1, PSA 21.26, QED 0.84