lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(-c2ccccc2N2CCNCC2)nc1
InChIKey: PNZUVNJWUDPWIO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human cloned 5HT7 receptor
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 239.32, ALogP 2.16, HBA 3, HBD 1, PSA 28.16, QED 0.87
Compound (SMILES): c1ccc(-c2cccc(N3CCNCC3)c2)nc1
InChIKey: LFAWTONXNIRJDZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human cloned 5HT1A receptor
Measurement: Ki = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 239.32, ALogP 2.16, HBA 3, HBD 1, PSA 28.16, QED 0.87
Compound (SMILES): COc1cccc(OC)c1-c1ccccc1N1CCNCC1
InChIKey: CYYDDFDTTQSUPE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human cloned 5HT7 receptor
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 298.39, ALogP 2.78, HBA 4, HBD 1, PSA 33.73, QED 0.94
Compound (SMILES): COc1cccc(OC)c1-c1cccc(N2CCNCC2)c1
InChIKey: YXMRXBWDIUXJQM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human cloned 5HT1A receptor
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 298.39, ALogP 2.78, HBA 4, HBD 1, PSA 33.73, QED 0.94
Compound (SMILES): COc1ccccc1-c1ccccc1N1CCNCC1
InChIKey: SGLRJKLZBKJIEM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human cloned 5HT7 receptor
Measurement: Ki = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 268.36, ALogP 2.77, HBA 3, HBD 1, PSA 24.5, QED 0.93
Compound (SMILES): O=C(c1cccc2ccccc12)N(CCN1CC=C(c2ccccc2)CC1)c1ccccn1
InChIKey: NWFGLAPRAYASEM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-YM-09151-2 from human cloned D4 receptor expressed in Sf9 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 433.56, ALogP 5.67, HBA 3, HBD 0, PSA 36.44, QED 0.39
Compound (SMILES): O=C(c1cnc2ccccc2n1)N(CCN1CC=C(c2ccccc2)CC1)c1ccccn1
InChIKey: SOVXXZTYMJJWTR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-YM-09151-2 from human cloned D4 receptor expressed in Sf9 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 435.53, ALogP 4.46, HBA 5, HBD 0, PSA 62.22, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)c2ccc3ccccc3c2)c2ccccn2)CC1
InChIKey: ZDHWQNDDDURZGC-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-YM-09151-2 from human cloned D4 receptor expressed in Sf9 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 466.59, ALogP 4.71, HBA 5, HBD 0, PSA 48.91, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)c2cccc3ccccc23)c2ccccn2)CC1
InChIKey: SWWAJKICKBHVHO-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-YM-09151-2 from human cloned D4 receptor expressed in Sf9 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 466.59, ALogP 4.71, HBA 5, HBD 0, PSA 48.91, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)c2cnc3ccccc3n2)c2ccccn2)CC1
InChIKey: WMHMRZFMWZZEED-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-YM-09151-2 from human cloned D4 receptor expressed in Sf9 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 468.56, ALogP 3.5, HBA 7, HBD 0, PSA 74.69, QED 0.41
Compound (SMILES): O=C(C1CCCCC1)N(CCN1CCN(c2ccccc2)CC1)c1ccccn1
InChIKey: QJFWBEXGRNKZIY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to dopamine D4 receptor by radioligand binding assay
Measurement: Ki = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 392.55, ALogP 3.82, HBA 4, HBD 0, PSA 39.68, QED 0.75
Compound (SMILES): O=C(c1ccc2ccccc2c1)N(CCN1CCN(c2ccccc2)CC1)c1ccccn1
InChIKey: DOJOVBDBXSAJKC-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-YM-09151-2 from human cloned D4 receptor expressed in Sf9 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 807 nM (pChEMBL 6.090000152587891)
Descriptors: MW 436.56, ALogP 4.7, HBA 4, HBD 0, PSA 39.68, QED 0.44
Compound (SMILES): O=C(c1cccc2ccccc12)N(CCN1CCN(c2ccccc2)CC1)c1ccccn1
InChIKey: DPXHZGTXADEJLN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-YM-09151-2 from human cloned D4 receptor expressed in Sf9 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 436.56, ALogP 4.7, HBA 4, HBD 0, PSA 39.68, QED 0.44
Compound (SMILES): O=C(c1cnc2ccccc2n1)N(CCN1CCN(c2ccccc2)CC1)c1ccccn1
InChIKey: INOMEJQJASDKAN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-YM-09151-2 from human cloned D4 receptor expressed in Sf9 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 56.8 nM (pChEMBL 7.25)
Descriptors: MW 438.54, ALogP 3.49, HBA 6, HBD 0, PSA 65.46, QED 0.46
Compound (SMILES): O=C(C1CCCCC1)N(CCN1CC=C(c2ccccc2)CC1)c1ccccn1
InChIKey: YUOLKUGHNOWKJF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to dopamine D4 receptor by radioligand binding assay
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 389.54, ALogP 4.78, HBA 3, HBD 0, PSA 36.44, QED 0.71
Compound (SMILES): O=C(c1ccc2ccccc2c1)N(CCN1CC=C(c2ccccc2)CC1)c1ccccn1
InChIKey: NZWVPPWETNVVNT-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-YM-09151-2 from human cloned D4 receptor expressed in Sf9 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 433.56, ALogP 5.67, HBA 3, HBD 0, PSA 36.44, QED 0.39
Compound (SMILES): Cc1cccc(CCN2C(=O)c3ccccc3C2C(=O)NCc2ccc(OC(F)(F)F)cc2)n1
InChIKey: FNGXQPVWYXMHOW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in CHOK1 cells by IonWorks HT assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 469.46, ALogP 4.34, HBA 4, HBD 1, PSA 71.53, QED 0.56
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CCCc1ccccn1
InChIKey: GJIRLHHTNZRIPN-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 alpha subunit expressed in CHOK1 cells at -90 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 469.46, ALogP 4.43, HBA 4, HBD 1, PSA 71.53, QED 0.53
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CCOc1ccccn1
InChIKey: HLRYIKVEQMWFJE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in CHOK1 cells by IonWorks HT assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 471.44, ALogP 3.87, HBA 5, HBD 1, PSA 80.76, QED 0.54
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1Cc1ccc(C(F)(F)F)cn1
InChIKey: HBLGPSSIZOQBCW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in CHOK1 cells by IonWorks HT assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 509.41, ALogP 5.01, HBA 4, HBD 1, PSA 71.53, QED 0.47
Compound (SMILES): CC(Cc1ccccn1)N1C(=O)c2ccccc2C1C(=O)NCc1ccc(OC(F)(F)F)cc1
InChIKey: UUCPNZGXIVELPR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in CHOK1 cells by IonWorks HT assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 469.46, ALogP 4.42, HBA 4, HBD 1, PSA 71.53, QED 0.56
Compound (SMILES): CC(C)(Cc1ccccn1)N1C(=O)c2ccccc2C1C(=O)NCc1ccc(OC(F)(F)F)cc1
InChIKey: BDBFJHNNRYDUHR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in CHOK1 cells by IonWorks HT assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 483.49, ALogP 4.81, HBA 4, HBD 1, PSA 71.53, QED 0.52
Compound (SMILES): CC(C)(CN1C(=O)c2ccccc2C1C(=O)NCc1ccc(OC(F)(F)F)cc1)c1ccccn1
InChIKey: UFLHOUABHDPNNS-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 alpha subunit expressed in CHOK1 cells at -90 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 483.49, ALogP 4.77, HBA 4, HBD 1, PSA 71.53, QED 0.53
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CC(F)(F)c1ccccn1
InChIKey: WYPRLYFVLKDLJA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in CHOK1 cells by IonWorks HT assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 491.42, ALogP 4.59, HBA 4, HBD 1, PSA 71.53, QED 0.49
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CCc1ncccn1
InChIKey: MRGFDPDQMSJIJC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in CHOK1 cells by IonWorks HT assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 456.42, ALogP 3.43, HBA 5, HBD 1, PSA 84.42, QED 0.59
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CCc1cnccn1
InChIKey: HXQGZVNOPUKCCC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in CHOK1 cells by IonWorks HT assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 456.42, ALogP 3.43, HBA 5, HBD 1, PSA 84.42, QED 0.59
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CCc1ncc(F)cn1
InChIKey: LLBIIUQCQIOLNG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in CHOK1 cells by IonWorks HT assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 474.41, ALogP 3.57, HBA 5, HBD 1, PSA 84.42, QED 0.53
Compound (SMILES): CC1(C(=O)NCc2ccc(OC(F)(F)F)cc2)c2ccccc2C(=O)N1CCc1ccccn1
InChIKey: LLSVHDOQSGNTLD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in CHOK1 cells by IonWorks HT assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 469.46, ALogP 4.21, HBA 4, HBD 1, PSA 71.53, QED 0.56
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2c(F)cccc2C(=O)N1CCc1ccccn1
InChIKey: GRXUKFHZQDPFAI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in CHOK1 cells by IonWorks HT assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 473.43, ALogP 4.18, HBA 4, HBD 1, PSA 71.53, QED 0.52
Compound (SMILES): Cc1cccc2c1C(C(=O)NCc1ccc(OC(F)(F)F)cc1)N(CCc1ccccn1)C2=O
InChIKey: NARGIHUYNYFIGB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in CHOK1 cells by IonWorks HT assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 469.46, ALogP 4.34, HBA 4, HBD 1, PSA 71.53, QED 0.56
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CCN1CCOCC1
InChIKey: CUYDXPRHXMAKMH-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 alpha subunit expressed in CHOK1 cells at -90 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 463.46, ALogP 2.73, HBA 5, HBD 1, PSA 71.11, QED 0.68
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1C1CCOCC1
InChIKey: ICGMZCVSHDKQTE-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of human NaV1.2 alpha subunit expressed in CHOK1 cells at -65 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 434.41, ALogP 3.58, HBA 4, HBD 1, PSA 67.87, QED 0.78
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1C[C@@H]1CCCO1
InChIKey: ADTJNFNFTUUFIJ-UCFFOFKASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in CHOK1 cells by IonWorks HT assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 434.41, ALogP 3.58, HBA 4, HBD 1, PSA 67.87, QED 0.75
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1C1CCC(F)(F)CC1
InChIKey: WUWWZGBSJORNNV-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of human NaV1.2 alpha subunit expressed in CHOK1 cells at -65 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 468.42, ALogP 4.98, HBA 3, HBD 1, PSA 58.64, QED 0.63
Compound (SMILES): N#C[C@H]1CC[C@H](N2C(=O)c3ccccc3C2C(=O)NCc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: LBDXGWAJBUSGFW-DVUVRWKGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in CHOK1 cells by IonWorks HT assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 457.45, ALogP 4.48, HBA 4, HBD 1, PSA 82.43, QED 0.72
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(N2C(=O)c3ccccc3C2C(=O)NCc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: QGNZOANCXQXMOT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in CHOK1 cells by IonWorks HT assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 533.55, ALogP 4.8, HBA 5, HBD 1, PSA 88.18, QED 0.6
Compound (SMILES): CC(C)(C)OC(=O)N1CC(N2C(=O)c3ccccc3C2C(=O)NCc2ccc(OC(F)(F)F)cc2)C1
InChIKey: VIZAVJRLNLXOKV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in CHOK1 cells by IonWorks HT assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 505.49, ALogP 4.02, HBA 5, HBD 1, PSA 88.18, QED 0.66
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1C1CC(F)(F)C1
InChIKey: IWIMOEAKEUYTRF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in CHOK1 cells by IonWorks HT assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 440.37, ALogP 4.2, HBA 3, HBD 1, PSA 58.64, QED 0.71
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CC1CC(F)(F)C1
InChIKey: AQAVDXGUHCVGJN-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 alpha subunit expressed in CHOK1 cells at -90 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 454.4, ALogP 4.44, HBA 3, HBD 1, PSA 58.64, QED 0.66
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CCC(F)(F)F
InChIKey: GZVWSNMZCUTRBS-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 alpha subunit expressed in CHOK1 cells at -90 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 446.35, ALogP 4.35, HBA 3, HBD 1, PSA 58.64, QED 0.67
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CCOCC(F)(F)F
InChIKey: WRMHMOIOLJMNFH-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 alpha subunit expressed in CHOK1 cells at -90 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 476.37, ALogP 3.98, HBA 4, HBD 1, PSA 67.87, QED 0.46
Compound (SMILES): CC(CC#N)N1C(=O)c2ccccc2C1C(=O)NCc1ccc(OC(F)(F)F)cc1
InChIKey: FDVHTMPORAQXDN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in CHOK1 cells by IonWorks HT assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 417.39, ALogP 3.7, HBA 4, HBD 1, PSA 82.43, QED 0.78
Compound (SMILES): N#CCCN1C(=O)c2ccccc2C1C(=O)NCc1ccc(OC(F)(F)F)cc1
InChIKey: ODMIZDMPOAVBLL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in CHOK1 cells by IonWorks HT assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 403.36, ALogP 3.31, HBA 4, HBD 1, PSA 82.43, QED 0.8
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CCc1cccnc1
InChIKey: XXEPMKVOWBWDQM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in CHOK1 cells by IonWorks HT assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 455.44, ALogP 4.04, HBA 4, HBD 1, PSA 71.53, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)C2c3ccccc3C(=O)N2CCc2ccccn2)cc1C
InChIKey: OMNRGNMKVRPIKA-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 alpha subunit expressed in CHOK1 cells at -90 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 385.47, ALogP 4.08, HBA 3, HBD 1, PSA 62.3, QED 0.72
Compound (SMILES): O=C(NCc1ccc(Br)cc1)C1c2ccccc2C(=O)N1CCc1ccccn1
InChIKey: BKVFCMNILFLKCW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in CHOK1 cells by IonWorks HT assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 450.34, ALogP 3.9, HBA 3, HBD 1, PSA 62.3, QED 0.62
Compound (SMILES): O=C(NCc1cccc(Br)c1)C1c2ccccc2C(=O)N1CCc1ccccn1
InChIKey: RERHIKRBDUEBLN-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 alpha subunit expressed in CHOK1 cells at -90 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 450.34, ALogP 3.9, HBA 3, HBD 1, PSA 62.3, QED 0.62
Compound (SMILES): O=C(NCc1ccccc1Br)C1c2ccccc2C(=O)N1CCc1ccccn1
InChIKey: GSNJNJVRZJSKNQ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 alpha subunit expressed in CHOK1 cells at -90 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 450.34, ALogP 3.9, HBA 3, HBD 1, PSA 62.3, QED 0.62
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)cc1)C1c2ccccc2C(=O)N1CCc1ccccn1
InChIKey: TTZMPKHSTNMDRT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in CHOK1 cells by IonWorks HT assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 439.44, ALogP 4.16, HBA 3, HBD 1, PSA 62.3, QED 0.63
Compound (SMILES): COc1ccc(CNC(=O)C2c3ccccc3C(=O)N2CCc2ccccn2)cc1
InChIKey: PYZXYYJWHQKGCD-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 alpha subunit expressed in CHOK1 cells at -90 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 401.47, ALogP 3.15, HBA 4, HBD 1, PSA 71.53, QED 0.66
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CCc1ccccn1
InChIKey: BECROBIDPQYXRW-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of human NaV1.2 alpha subunit expressed in CHOK1 cells at -65 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 455.44, ALogP 4.04, HBA 4, HBD 1, PSA 71.53, QED 0.58
Compound (SMILES): O=C(NCc1cccc(OC(F)(F)F)c1)C1c2ccccc2C(=O)N1CCc1ccccn1
InChIKey: FIBXTZWHBIXYFR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in CHOK1 cells by IonWorks HT assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 455.44, ALogP 4.04, HBA 4, HBD 1, PSA 71.53, QED 0.58
Compound (SMILES): O=C(NCc1ccc(CC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CCc1ccccn1
InChIKey: HPSXNGYRKXICLD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in CHOK1 cells by IonWorks HT assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 453.46, ALogP 4.24, HBA 3, HBD 1, PSA 62.3, QED 0.58
Compound (SMILES): O=C(NCc1ccc(OCC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CCc1ccccn1
InChIKey: PZIKWOQKFKXXSK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in CHOK1 cells by IonWorks HT assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 469.46, ALogP 4.08, HBA 4, HBD 1, PSA 71.53, QED 0.54
Compound (SMILES): CC(NC(=O)C1c2ccccc2C(=O)N1CCc1ccccn1)c1ccc(OCC(F)(F)F)cc1
InChIKey: RJNKNDSSHJFMOQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in CHOK1 cells by IonWorks HT assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 483.49, ALogP 4.64, HBA 4, HBD 1, PSA 71.53, QED 0.51
Compound (SMILES): O=C(NCc1ccc(OC(F)F)nc1)C1c2ccccc2C(=O)N1CCc1ccccn1
InChIKey: OUYULONQGHHEEU-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 alpha subunit expressed in CHOK1 cells at -90 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 438.43, ALogP 3.13, HBA 5, HBD 1, PSA 84.42, QED 0.58
Compound (SMILES): O=C(NCc1ccc(OCC(F)(F)F)nc1)C1c2ccccc2C(=O)N1CCc1ccccn1
InChIKey: UQCPFMDHAKQEAO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in CHOK1 cells by IonWorks HT assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 470.45, ALogP 3.47, HBA 5, HBD 1, PSA 84.42, QED 0.55
Compound (SMILES): O=C(NCc1ccc(OCCC(F)(F)F)nc1)C1c2ccccc2C(=O)N1CCc1ccccn1
InChIKey: CLTDPAFURBFXKB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in CHOK1 cells by IonWorks HT assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 484.48, ALogP 3.86, HBA 5, HBD 1, PSA 84.42, QED 0.5
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CCC1CCOCC1
InChIKey: LWAACTJZSQSIBS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in CHOK1 cells by IonWorks HT assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 462.47, ALogP 4.22, HBA 4, HBD 1, PSA 67.87, QED 0.67
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CCCOc1ccc2ccc(OCCCC(=O)N[C@H](C(=O)NNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)cc2c1)C(C)C)C(C)C
InChIKey: IVCFPGXTZDVCDC-DRUJIRIJSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease dimerization expressed in Escherichia coli Rosetta(DE3) using DABCYL-gamma-abu-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-EDANS as substrate by Zhang-Poorman kinetic analysis
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 970.22, ALogP 4.98, HBA 12, HBD 7, PSA 257.69, QED 0.04
Compound (SMILES): CC(C)[C@H](NC(=O)CCCOc1ccc2ccc(OCCCC(=O)N[C@H](C(=O)NNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)cc2c1)C(=O)NNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIKey: WUAHGQMFYMBOHW-YKKXUYLKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease dimerization expressed in Escherichia coli Rosetta(DE3) using DABCYL-gamma-abu-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-EDANS as substrate by Zhang-Poorman kinetic analysis
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 957.18, ALogP 4.83, HBA 12, HBD 8, PSA 269.72, QED 0.06
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CCCOc1ccc2ccc(OCCCC(=O)NNC(=O)NNC(=O)N[C@H](C(N)=O)C(C)C)cc2c1)C(C)C)C(C)C
InChIKey: GOBHISZHUGXRFI-SNZVYYTPSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease dimerization expressed in Escherichia coli Rosetta(DE3) using DABCYL-gamma-abu-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-EDANS as substrate by Zhang-Poorman kinetic analysis
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 872.03, ALogP 2.2, HBA 11, HBD 9, PSA 286.51, QED 0.04
Compound (SMILES): CCc1cc2c(-c3ccc(S(=O)(=O)NC4CCS(=O)(=O)CC4)cc3)ccnc2[nH]1
InChIKey: SITLTVJDDVYTEN-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1 in presence of 1 uM ATP
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 433.56, ALogP 2.65, HBA 5, HBD 2, PSA 108.99, QED 0.64
Compound (SMILES): CC(C)c1cc2c(-c3ccc(S(=O)(=O)NC4CCS(=O)(=O)CC4)cc3)ccnc2[nH]1
InChIKey: QBYYCHRRPPTEBG-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1 in presence of 1 uM ATP
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 447.58, ALogP 3.21, HBA 5, HBD 2, PSA 108.99, QED 0.62
Compound (SMILES): O=S1(=O)CCC(NS(=O)(=O)c2ccc(-c3ccnc4[nH]c(C5CC5)cc34)cc2)CC1
InChIKey: RAJZSJJGBPCVAC-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1 in presence of 1 uM ATP
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 445.57, ALogP 2.96, HBA 5, HBD 2, PSA 108.99, QED 0.63
Compound (SMILES): CC(C)(C)c1cc2c(-c3ccc(S(=O)(=O)NC4CCS(=O)(=O)CC4)cc3)ccnc2[nH]1
InChIKey: RDTKDSIRKDXUTE-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1 in presence of 1 uM ATP
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 461.61, ALogP 3.38, HBA 5, HBD 2, PSA 108.99, QED 0.62
Compound (SMILES): CN(C)Cc1cc2c(-c3ccc(S(=O)(=O)NC4CCS(=O)(=O)CC4)cc3)ccnc2[nH]1
InChIKey: ZTGYDXUZLFXOIX-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1 in presence of 1 uM ATP
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 462.6, ALogP 2.15, HBA 6, HBD 2, PSA 112.23, QED 0.58
Compound (SMILES): O=S1(=O)CCC(NS(=O)(=O)c2ccc(-c3ccnc4[nH]c(C5CCNCC5)cc34)cc2)CC1
InChIKey: FOQWDEYRKZAGHG-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1 in presence of 1 uM ATP
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 488.64, ALogP 2.55, HBA 6, HBD 3, PSA 121.02, QED 0.51
Compound (SMILES): O=S1(=O)CCC(NS(=O)(=O)c2ccc(-c3ccnc4[nH]c(Cn5ccnn5)cc34)cc2)CC1
InChIKey: QSVAKVTVKQXSBC-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1 in presence of 1 uM ATP
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 486.58, ALogP 1.73, HBA 8, HBD 2, PSA 139.7, QED 0.42
Compound (SMILES): Cc1cc2c(-c3ccc(S(=O)(=O)NC4CCS(=O)(=O)CC4)nc3)ccnc2[nH]1
InChIKey: YJAXMKLBTAPZLH-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1 in presence of 1 uM ATP
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 420.52, ALogP 1.79, HBA 6, HBD 2, PSA 121.88, QED 0.66
Compound (SMILES): Cc1cc2c(-c3ccc(S(=O)(=O)NC4CCS(=O)(=O)CC4)cn3)ccnc2[nH]1
InChIKey: XTZAKDCUSWPOCM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1 in presence of 1 uM ATP
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 420.52, ALogP 1.79, HBA 6, HBD 2, PSA 121.88, QED 0.66
Compound (SMILES): Cc1cc2c(-c3ncc(S(=O)(=O)NC4CCS(=O)(=O)CC4)cn3)ccnc2[nH]1
InChIKey: AUHMLXFXJCNEMM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1 in presence of 1 uM ATP
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 421.5, ALogP 1.18, HBA 7, HBD 2, PSA 134.77, QED 0.65
Compound (SMILES): O=S(=O)(NCCO)c1ccc(-c2ccnc3[nH]c(C(F)(F)F)cc23)cc1
InChIKey: CHZVFENZCVWBMI-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1 in presence of 1 uM ATP
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 385.37, ALogP 2.52, HBA 4, HBD 3, PSA 95.08, QED 0.63
Compound (SMILES): CC(C)c1cc2c(-c3ccc(S(=O)(=O)NCCO)cc3)ccnc2[nH]1
InChIKey: HWADPPKZZYESMF-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1 in presence of 1 uM ATP
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 359.45, ALogP 2.62, HBA 4, HBD 3, PSA 95.08, QED 0.63
Compound (SMILES): O=S(=O)(NCCO)c1ccc(-c2ccnc3[nH]c(C4CC4)cc23)cc1
InChIKey: XMLJHUDPEAJQOK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 357.44, ALogP 2.38, HBA 4, HBD 3, PSA 95.08, QED 0.63
Compound (SMILES): CC(C)(C)c1cc2c(-c3ccc(S(=O)(=O)NCCO)cc3)ccnc2[nH]1
InChIKey: FNMOTKZHZAEQQF-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1 in presence of 1 uM ATP
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 373.48, ALogP 2.8, HBA 4, HBD 3, PSA 95.08, QED 0.64
Compound (SMILES): CC(C)(O)CNS(=O)(=O)c1ccc(-c2ccnc3[nH]c(C4CC4)cc23)cc1
InChIKey: HBKASJKFEFLCPR-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1 in presence of 1 uM ATP
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 385.49, ALogP 3.16, HBA 4, HBD 3, PSA 95.08, QED 0.61
Compound (SMILES): Cc1cc2c(-c3ccc(S(=O)(=O)NCC(C)(C)O)cc3)ccnc2[nH]1
InChIKey: BFXYIBREKSWTFK-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1 in presence of 1 uM ATP
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 359.45, ALogP 2.59, HBA 4, HBD 3, PSA 95.08, QED 0.65
Compound (SMILES): C[C@@H](CO)NS(=O)(=O)c1ccc(-c2ccnc3[nH]c(C4CC4)cc23)cc1
InChIKey: ZEVAYPOLTQWGHH-LBPRGKRZSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1 in presence of 1 uM ATP
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 371.46, ALogP 2.77, HBA 4, HBD 3, PSA 95.08, QED 0.62
Compound (SMILES): C[C@@H](CO)NS(=O)(=O)c1ccc(-c2ccnc3[nH]c(C(F)(F)F)cc23)cc1
InChIKey: NZANNALXDKRTAW-JTQLQIEISA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1 in presence of 1 uM ATP
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 399.39, ALogP 2.91, HBA 4, HBD 3, PSA 95.08, QED 0.61
Compound (SMILES): O=C(Nc1ccccc1)c1c(O)[nH]c(=O)[nH]c1=O
InChIKey: VKWYRWQIBQMDFJ-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Cellular Uptake Assay : URAT1 (SLC22A12) activity was evaluated in a cellular uptake assay using a 96-well plate with stably transfected URAT-1/CHO cells. 3H-orotate was used as the test transport agent, which was measured in a liquid scintillation counter, using benzbromarone as a positive control, and DMSO and non-transfected CHO cells as negative controls (Solvo Biotechnology, Boston, Mass.). Over 7 concentrations (range, 0.01 to 150 μM), a semi-log plot (percent relative transport of oratate vs. time) was generated to determine the concentration at which 50% inhibition was observed (i.e., the IC50).
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 247.21, ALogP 0.02, HBA 4, HBD 4, PSA 115.05, QED 0.6
Compound (SMILES): CCCCNC(=O)c1cc2ccccc2[nH]1
InChIKey: LEXAFGYQTMMLCP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human D3 receptor expressed in HEK293 cells after 60 mins by gamma counting analysis
Measurement: Ki = 21542 nM (pChEMBL 4.670000076293945)
Descriptors: MW 216.28, ALogP 2.7, HBA 1, HBD 2, PSA 44.89, QED 0.76
Compound (SMILES): CS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2nccs2)cc1F
InChIKey: GSPZAFRUOLJTCF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 396.51, ALogP 3.99, HBA 5, HBD 1, PSA 76.13, QED 0.8
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H]2CCN(c3nc(NCc4ccccc4)nc(N[C@H]4CCCCNC4=O)n3)C2)cc1F
InChIKey: BTJVBMZQYZDSSY-OFNKIYASSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 568.68, ALogP 2.57, HBA 9, HBD 4, PSA 141.24, QED 0.31
Compound (SMILES): CCCCNc1nc(NCc2csc(-c3cccs3)n2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)n1
InChIKey: DQYFCUXEUPMHRJ-HXUWFJFHSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 652.79, ALogP 5.85, HBA 11, HBD 3, PSA 125.03, QED 0.15
Compound (SMILES): Nc1ncc(CC(C[Se][Se]CC(Cc2cnc(N)c(Cl)c2)C(=O)O)C(=O)O)cc1Cl
InChIKey: LKLRNWHRLUKWFJ-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Sus scrofa
UniProt: P09955
Assay: Inhibition of pig pancreatic carboxypeptidase B using Hip-Arg as substrate incubated for 10 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis in presence of dithiothreitol
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 585.21
Compound (SMILES): CCOC(=O)C(C[Se]C(=O)CC)Cc1cnc(N)c(Cl)c1
InChIKey: KUNRSCIAQGRNQR-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated TAFI using Hip-Arg as substrate incubated for 10 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis in presence of dithiothreitol
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 377.73
Compound (SMILES): CCOC(=O)C(C[Se]C(=O)CC)Cc1ccc(N)nc1
InChIKey: UHQFZYXCXBJDLU-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Sus scrofa
UniProt: P09955
Assay: Inhibition of pig pancreatic carboxypeptidase B using Hip-Arg as substrate incubated for 10 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis in presence of dithiothreitol
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 343.29
Compound (SMILES): NCCCCCC(CS)C(=O)O
InChIKey: OWVFNXQLXNWAHW-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Sus scrofa
UniProt: P09955
Assay: Inhibition of pig pancreatic carboxypeptidase B using Hip-Arg as substrate incubated for 10 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 191.3, ALogP 1.14, HBA 3, HBD 3, PSA 63.32, QED 0.42
Compound (SMILES): CCOC(=O)C(CCCCCN)CSC(C)=O
InChIKey: FHCMTCNRCACFAB-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Sus scrofa
UniProt: P09955
Assay: Inhibition of pig pancreatic carboxypeptidase B using Hip-Arg as substrate incubated for 10 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 261.39, ALogP 1.96, HBA 5, HBD 1, PSA 69.39, QED 0.51
Compound (SMILES): CCOC(=O)C(CS)CCCCCN
InChIKey: OCHZJRQCQXNQFN-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated TAFI using Hip-Arg as substrate incubated for 10 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 219.35, ALogP 1.61, HBA 4, HBD 2, PSA 52.32, QED 0.37
Compound (SMILES): CC(=O)SCC(CCCCCN)C(=O)O
InChIKey: AFSFNKKPRPMFHO-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Sus scrofa
UniProt: P09955
Assay: Inhibition of pig pancreatic carboxypeptidase B using Hip-Arg as substrate incubated for 10 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 233.33, ALogP 1.49, HBA 4, HBD 2, PSA 80.39, QED 0.62
Compound (SMILES): NCCCCCC(C[Se][Se]CC(CCCCCN)C(=O)O)C(=O)O
InChIKey: RUZIZPNQGMERCW-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Sus scrofa
UniProt: P09955
Assay: Inhibition of pig pancreatic carboxypeptidase B using Hip-Arg as substrate incubated for 10 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis in presence of dithiothreitol
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 474.36
Compound (SMILES): CCOC(=O)C(CCCCCN)C[Se]C(=O)CC
InChIKey: BOAPBPBQRLRKGC-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Sus scrofa
UniProt: P09955
Assay: Inhibition of pig pancreatic carboxypeptidase B using Hip-Arg as substrate incubated for 10 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis in presence of dithiothreitol
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 322.31
Compound (SMILES): CCC(=O)[Se]CC(CCCCCN)C(=O)O
InChIKey: BLOWBFVUAGFPRC-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Sus scrofa
UniProt: P09955
Assay: Inhibition of pig pancreatic carboxypeptidase B using Hip-Arg as substrate incubated for 10 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis in presence of dithiothreitol
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 294.25
Compound (SMILES): NCCCCCC(C[Se]C(=O)CCCc1ccccc1)C(=O)O
InChIKey: KMMJFXKNWGNVOX-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Sus scrofa
UniProt: P09955
Assay: Inhibition of pig pancreatic carboxypeptidase B using Hip-Arg as substrate incubated for 10 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis in presence of dithiothreitol
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 384.38
Compound (SMILES): NCCCCCC(C[Se]C(=O)CCc1ccccc1)C(=O)O
InChIKey: JNRHODQLZKDDMA-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Sus scrofa
UniProt: P09955
Assay: Inhibition of pig pancreatic carboxypeptidase B using Hip-Arg as substrate incubated for 10 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis in presence of dithiothreitol
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 370.35
Compound (SMILES): Nc1ccc(CC(C[Se][Se]CC(Cc2ccc(N)nc2)C(=O)O)C(=O)O)cn1
InChIKey: MYECLQPAUDYVIW-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Sus scrofa
UniProt: P09955
Assay: Inhibition of pig pancreatic carboxypeptidase B using Hip-Arg as substrate incubated for 10 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis in presence of dithiothreitol
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 516.32
Compound (SMILES): CC(C)[C@H](NC(=O)CCc1ccccc1)P(=O)(O)C[C@@H](CCCCCN)C(=O)O
InChIKey: DEWOTLFUKYSXIE-UYAOXDASSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Sus scrofa
UniProt: P09955
Assay: Inhibition of pig pancreatic carboxypeptidase B using Hip-Arg as substrate incubated for 10 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 426.49, ALogP 3.21, HBA 4, HBD 4, PSA 129.72, QED 0.27
Compound (SMILES): C=C=Cn1ccc2c(Oc3ccc(N)cc3)ncnc21
InChIKey: ZQOADDILQOZQST-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Mixed-type inhibition of Photinus pyralis luciferase using D-luciferin as substrate after 20 mins by bioluminescence assay
Measurement: IC50 = 9430 nM (pChEMBL 5.03000020980835)
Descriptors: MW 264.29, ALogP 3.06, HBA 5, HBD 1, PSA 65.96, QED 0.58
Compound (SMILES): Nc1ccc(Oc2ncnc3c2ccn3C2CCCC2)cc1
InChIKey: VDTQYRSJUGINKE-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Mixed-type inhibition of Photinus pyralis luciferase using D-luciferin as substrate after 20 mins by bioluminescence assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 294.36, ALogP 3.92, HBA 5, HBD 1, PSA 65.96, QED 0.74
Compound (SMILES): C=CCn1ccc2c(Oc3ccc(N)cc3)ncnc21
InChIKey: GLMDEQCXVXFALP-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Mixed-type inhibition of Photinus pyralis luciferase using D-luciferin as substrate after 20 mins by bioluminescence assay
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 266.3, ALogP 2.99, HBA 5, HBD 1, PSA 65.96, QED 0.58
Compound (SMILES): CC(C)(C)Cn1ccc2c(Oc3ccc(N)cc3)ncnc21
InChIKey: CFZRIPSKGMPZQH-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Mixed-type inhibition of Photinus pyralis luciferase using D-luciferin as substrate after 20 mins by bioluminescence assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 296.37, ALogP 3.85, HBA 5, HBD 1, PSA 65.96, QED 0.75
Compound (SMILES): CC(C)CCn1ccc2c(Oc3ccc(N)cc3)ncnc21
InChIKey: OQCBNUNUIKGEJR-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Mixed-type inhibition of Photinus pyralis luciferase using D-luciferin as substrate after 20 mins by bioluminescence assay
Measurement: IC50 = 6460 nM (pChEMBL 5.190000057220459)
Descriptors: MW 296.37, ALogP 3.85, HBA 5, HBD 1, PSA 65.96, QED 0.73
Compound (SMILES): CC(C)=CCn1ccc2c(Oc3ccc(N)cc3)ncnc21
InChIKey: QVGOOXZKTCPSJE-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Mixed-type inhibition of Photinus pyralis luciferase using D-luciferin as substrate after 20 mins by bioluminescence assay
Measurement: IC50 = 7530 nM (pChEMBL 5.119999885559082)
Descriptors: MW 294.36, ALogP 3.77, HBA 5, HBD 1, PSA 65.96, QED 0.59
Compound (SMILES): CC(C)n1ccc2c(Oc3cccc(N)c3)ncnc21
InChIKey: BMKAIJKNFMETNG-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Mixed-type inhibition of Photinus pyralis luciferase using D-luciferin as substrate after 20 mins by bioluminescence assay
Measurement: IC50 = 14710 nM (pChEMBL 4.829999923706055)
Descriptors: MW 268.32, ALogP 3.39, HBA 5, HBD 1, PSA 65.96, QED 0.74
Compound (SMILES): CC(C)n1ccc2c(Oc3ccccc3N)ncnc21
InChIKey: DHBPNXIKSBILSX-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Mixed-type inhibition of Photinus pyralis luciferase using D-luciferin as substrate after 20 mins by bioluminescence assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 268.32, ALogP 3.39, HBA 5, HBD 1, PSA 65.96, QED 0.74
Compound (SMILES): CC(C)n1ccc2c(Oc3ccc(N)cc3)nc(N)nc21
InChIKey: QJRRPNKFBNXRMW-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Mixed-type inhibition of Photinus pyralis luciferase using D-luciferin as substrate after 20 mins by bioluminescence assay
Measurement: IC50 = 10760 nM (pChEMBL 4.96999979019165)
Descriptors: MW 283.34, ALogP 2.97, HBA 6, HBD 2, PSA 91.98, QED 0.72
Compound (SMILES): CNc1ccc(Oc2ncnc3c2ccn3C(C)C)cc1
InChIKey: RSIWAESAGFBPPQ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Mixed-type inhibition of Photinus pyralis luciferase using D-luciferin as substrate after 20 mins by bioluminescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 282.35, ALogP 3.85, HBA 5, HBD 1, PSA 51.97, QED 0.79
Compound (SMILES): CC(C)n1ccc2c(Oc3ccc(N(C)C)cc3)ncnc21
InChIKey: NWAJWPWBSUPMGL-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Mixed-type inhibition of Photinus pyralis luciferase using D-luciferin as substrate after 20 mins by bioluminescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 296.37, ALogP 3.87, HBA 5, HBD 0, PSA 43.18, QED 0.73