lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1OCc2ccc(NCc3ccccc3)cc21
InChIKey: AHTRLXSFNKQSPJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant monoamine oxidase-A assessed as kynuramine conversion to 6-hydroxyquinoline after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 59900 nM (pChEMBL 4.21999979019165)
Descriptors: MW 239.27, ALogP 2.97, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): O=C1OCc2ccccc21
InChIKey: WNZQDUSMALZDQF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant monoamine oxidase-B assessed as kynuramine conversion to 6-hydroxyquinoline after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 134.13, ALogP 1.36, HBA 2, HBD 0, PSA 26.3, QED 0.5
Compound (SMILES): O=C1OCc2ccc(OCc3ccc(Cl)cc3)cc21
InChIKey: ULOJVVIOJCXXON-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant monoamine oxidase-B assessed as kynuramine conversion to 6-hydroxyquinoline after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 274.7, ALogP 3.59, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): O=C1OCc2ccc(OCc3ccc(Br)cc3)cc21
InChIKey: XXTYBTQIYMKJEC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant monoamine oxidase-B assessed as kynuramine conversion to 6-hydroxyquinoline after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 319.15, ALogP 3.7, HBA 3, HBD 0, PSA 35.53, QED 0.81
Compound (SMILES): O=C1OCc2ccc(OCc3ccc(F)cc3)cc21
InChIKey: AUVIKVDVNRIODX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant monoamine oxidase-B assessed as kynuramine conversion to 6-hydroxyquinoline after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 258.25, ALogP 3.08, HBA 3, HBD 0, PSA 35.53, QED 0.79
Compound (SMILES): O=C1OCc2ccc(OCc3ccc(C(F)(F)F)cc3)cc21
InChIKey: HSTJKFDGUZMVEG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Competitive inhibition of human recombinant monoamine oxidase-B using kynuramine as substrate by Morrison equation analysis
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 308.25, ALogP 3.95, HBA 3, HBD 0, PSA 35.53, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)NCc2cccnc2)cc1
InChIKey: AKIIXISDPWBYAW-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of Nampt (unknown origin) using NAM/PRPP as substrate preincubated for 15 mins measured after 30 mins
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 322.42, ALogP 1.22, HBA 4, HBD 3, PSA 97.11, QED 0.73
Compound (SMILES): O=C(Nc1cccc(F)c1)n1sc2ccccc2c1=O
InChIKey: UCFCXYRVLKAWBM-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 using Ac-LDEVD-AMC as substrate assessed as accumulation of 7-AMC incubated for 10 mins followed by substrate addition measured for 10 mins by fluorimetric analysis
Measurement: IC50 = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 288.3, ALogP 3.28, HBA 4, HBD 1, PSA 51.1, QED 0.75
Compound (SMILES): O=C(Nc1ccc(F)cc1)n1sc2ccccc2c1=O
InChIKey: QKWCHPITQXYRNT-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 using Ac-LDEVD-AMC as substrate assessed as accumulation of 7-AMC incubated for 10 mins followed by substrate addition measured for 10 mins by fluorimetric analysis
Measurement: IC50 = 593 nM (pChEMBL 6.230000019073486)
Descriptors: MW 288.3, ALogP 3.28, HBA 4, HBD 1, PSA 51.1, QED 0.75
Compound (SMILES): O=C(Nc1ccccc1[N+](=O)[O-])n1sc2ccccc2c1=O
InChIKey: KNKPUIQZISRKHP-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 using Ac-LDEVD-AMC as substrate assessed as accumulation of 7-AMC incubated for 10 mins followed by substrate addition measured for 10 mins by fluorimetric analysis
Measurement: IC50 = 9823 nM (pChEMBL 5.010000228881836)
Descriptors: MW 315.31, ALogP 3.05, HBA 6, HBD 1, PSA 94.24, QED 0.58
Compound (SMILES): O=C(Nc1ccc(I)cc1)n1sc2ccccc2c1=O
InChIKey: VEMWTJTUWHULAS-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 using Ac-LDEVD-AMC as substrate assessed as accumulation of 7-AMC incubated for 10 mins followed by substrate addition measured for 10 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.21, ALogP 3.75, HBA 4, HBD 1, PSA 51.1, QED 0.64
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)n1sc2ccccc2c1=O
InChIKey: FIMDSFOGWWUFAI-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 using Ac-LDEVD-AMC as substrate assessed as accumulation of 7-AMC incubated for 10 mins followed by substrate addition measured for 10 mins by fluorimetric analysis
Measurement: IC50 = 22050 nM (pChEMBL 4.659999847412109)
Descriptors: MW 372.75, ALogP 4.82, HBA 4, HBD 1, PSA 51.1, QED 0.67
Compound (SMILES): CC(NC(=O)n1sc2ccccc2c1=O)c1ccccc1
InChIKey: LWYQCDHUJPYFRV-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 using Ac-LDEVD-AMC as substrate assessed as accumulation of 7-AMC incubated for 10 mins followed by substrate addition measured for 10 mins by fluorimetric analysis
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 298.37, ALogP 3.38, HBA 4, HBD 1, PSA 51.1, QED 0.79
Compound (SMILES): COc1ccccc1CNC(=O)n1sc2ccccc2c1=O
InChIKey: IKMGKHKHRJTCHF-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 using Ac-LDEVD-AMC as substrate assessed as accumulation of 7-AMC incubated for 10 mins followed by substrate addition measured for 10 mins by fluorimetric analysis
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 314.37, ALogP 2.83, HBA 5, HBD 1, PSA 60.33, QED 0.81
Compound (SMILES): COc1cccc(CNC(=O)n2sc3ccccc3c2=O)c1
InChIKey: DDGSPBRWFCUANF-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 using Ac-LDEVD-AMC as substrate assessed as accumulation of 7-AMC incubated for 10 mins followed by substrate addition measured for 10 mins by fluorimetric analysis
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 314.37, ALogP 2.83, HBA 5, HBD 1, PSA 60.33, QED 0.81
Compound (SMILES): COc1ccc(CNC(=O)n2sc3ccccc3c2=O)cc1
InChIKey: ZRBNFAKCJSLDSO-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 using Ac-LDEVD-AMC as substrate assessed as accumulation of 7-AMC incubated for 10 mins followed by substrate addition measured for 10 mins by fluorimetric analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 314.37, ALogP 2.83, HBA 5, HBD 1, PSA 60.33, QED 0.81
Compound (SMILES): O=C(NCc1ccccc1F)n1sc2ccccc2c1=O
InChIKey: UUZIMXAZMGVZPO-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 using Ac-LDEVD-AMC as substrate assessed as accumulation of 7-AMC incubated for 10 mins followed by substrate addition measured for 10 mins by fluorimetric analysis
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 302.33, ALogP 2.96, HBA 4, HBD 1, PSA 51.1, QED 0.79
Compound (SMILES): CC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2F)NC(=O)c2ccc(F)cc2C(F)(F)F)CCc2cc(C(F)(F)F)ccc21
InChIKey: KJUAALNWYDOSAA-JWQCQUIFSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 641.56, ALogP 6.22, HBA 3, HBD 2, PSA 78.51, QED 0.3
Compound (SMILES): CC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2F)NC(=O)c2ccc(F)cc2C(F)(F)F)CCc2cc(F)cc(F)c21
InChIKey: WKDRSRIYMGRLJO-JWQCQUIFSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 609.54, ALogP 5.48, HBA 3, HBD 2, PSA 78.51, QED 0.35
Compound (SMILES): CC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2F)NC(=O)c2ccc(F)cc2C(F)(F)F)CCc2cc(Cl)cc(F)c21
InChIKey: SESAWSCVQMVHAE-JWQCQUIFSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 626, ALogP 5.99, HBA 3, HBD 2, PSA 78.51, QED 0.32
Compound (SMILES): CC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2F)NC(=O)c2ccc(F)cc2C(F)(F)F)CCc2c(F)c(F)cc(F)c21
InChIKey: DURQMVCCYPPOGG-DNQXCXABSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 627.53, ALogP 5.61, HBA 3, HBD 2, PSA 78.51, QED 0.26
Compound (SMILES): CC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2F)NC(=O)c2ccccn2)CCc2c(F)c(F)cc(F)c21
InChIKey: DSUCEENRVCXWLG-DHIUTWEWSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 542.53, ALogP 3.85, HBA 4, HBD 2, PSA 91.4, QED 0.35
Compound (SMILES): CC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2F)NC(=O)c2ccccc2C(F)(F)F)CCc2c(F)c(F)cc(F)c21
InChIKey: ICCVKGCMQGJAHU-DNQXCXABSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 609.54, ALogP 5.48, HBA 3, HBD 2, PSA 78.51, QED 0.28
Compound (SMILES): CC1CC1C(=O)N[C@H](Cc1ccccc1F)C(=O)N[C@@H]1CCc2c(F)c(F)cc(F)c2N(C(C)C)C1=O
InChIKey: MGIYULVFBSIJGT-SQZWLKSGSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 519.54, ALogP 3.8, HBA 3, HBD 2, PSA 78.51, QED 0.43
Compound (SMILES): CC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2F)NC(=O)C2CC2C(F)(F)F)CCc2c(F)c(F)cc(F)c21
InChIKey: XTPBLOFJTVPTMJ-OKZNBEIPSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 573.51, ALogP 4.34, HBA 3, HBD 2, PSA 78.51, QED 0.38
Compound (SMILES): O=C(N[C@H](Cc1ccccc1F)C(=O)N[C@@H]1CCc2c(F)c(F)cc(F)c2N(C2CC2)C1=O)c1ccc(F)cc1C(F)(F)F
InChIKey: FHWDDUGAYXDPGA-DNQXCXABSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 625.52, ALogP 5.37, HBA 3, HBD 2, PSA 78.51, QED 0.27
Compound (SMILES): O=C(N[C@H](Cc1ccccc1F)C(=O)N[C@@H]1CCc2c(F)c(F)cc(F)c2N(C2CC2)C1=O)C1CC1C(F)(F)F
InChIKey: QAODPBVIIKWOJH-OKZNBEIPSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 571.49, ALogP 4.1, HBA 3, HBD 2, PSA 78.51, QED 0.39
Compound (SMILES): CC1CC1N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2F)NC(=O)C2CC2C(F)(F)F)CCc2c(F)c(F)cc(F)c21
InChIKey: CXOYDGBYANHHCZ-WJAQPZKBSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 585.52, ALogP 4.34, HBA 3, HBD 2, PSA 78.51, QED 0.38
Compound (SMILES): CNC(=O)c1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2
InChIKey: ZOUTXIIJDDJYDB-SFHVURJKSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6I4C9
Assay: Antagonist activity at rat CCR1
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 446.93, ALogP 2.61, HBA 6, HBD 3, PSA 91.26, QED 0.63
Compound (SMILES): CNC(=O)c1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(F)ccc1O2
InChIKey: KZJPBYOFBQXPKM-SFHVURJKSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6I4C9
Assay: Antagonist activity at rat CCR1
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 430.48, ALogP 2.1, HBA 6, HBD 3, PSA 91.26, QED 0.65
Compound (SMILES): O=C(NC1CC1)c1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2
InChIKey: QUWFBAJQLUHXBF-FQEVSTJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells by ion flux electrophysiology method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 472.97, ALogP 3.15, HBA 6, HBD 3, PSA 91.26, QED 0.57
Compound (SMILES): O=C(c1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)N1CC[C@@H](O)C1
InChIKey: JDTCZRQCZFSKET-RTWAWAEBSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6I4C9
Assay: Antagonist activity at rat CCR1
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 503, ALogP 2.46, HBA 7, HBD 3, PSA 102.7, QED 0.56
Compound (SMILES): CN(C)[C@@H]1CCN(C(=O)c2ccc(O)cc2OC[C@@H](O)CN2CCC3(CC2)Cc2cc(Cl)ccc2O3)C1
InChIKey: QRISUYWARARGGC-GGAORHGYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells by ion flux electrophysiology method
Measurement: IC50 > 17500 nM (pChEMBL 4.756999969482422)
Descriptors: MW 530.07, ALogP 3.03, HBA 7, HBD 2, PSA 85.71, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)N2CC[C@H](O)C2)c(OC[C@@H](O)CN2CCC3(CC2)Cc2cc(F)ccc2O3)c1
InChIKey: YZXXVFCINAUYKV-VXKWHMMOSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1 in human THP1 cells assessed as inhibition of MIP-1alpha-induced chemotaxis after 2 hrs by fluorescence assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 484.57, ALogP 2.55, HBA 6, HBD 2, PSA 82.47, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)N2CC[C@H](O)C2)c(OC[C@@H](O)CN2CCC3(CC2)Cc2cc(Cl)ccc2O3)c1
InChIKey: ZABJYWYLRODREW-VXKWHMMOSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1 in human THP1 cells assessed as inhibition of MIP-1alpha-induced chemotaxis after 2 hrs by fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 501.02, ALogP 3.06, HBA 6, HBD 2, PSA 82.47, QED 0.63
Compound (SMILES): O=C(c1ccc(F)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)N1CC[C@H](O)C1
InChIKey: QUWJHBYTQZGSSF-SFTDATJTSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6I4C9
Assay: Antagonist activity at rat CCR1
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 504.99, ALogP 2.9, HBA 6, HBD 2, PSA 82.47, QED 0.63
Compound (SMILES): O=C(c1ccc(F)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1ccccc1O2)N1CC[C@H](O)C1
InChIKey: WOAIGBULHVQADQ-SFTDATJTSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1 in human THP1 cells assessed as inhibition of MIP-1alpha-induced chemotaxis after 2 hrs by fluorescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 470.54, ALogP 2.24, HBA 6, HBD 2, PSA 82.47, QED 0.67
Compound (SMILES): O=C(c1ccc(F)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(F)ccc1O2)N1CC[C@H](O)C1
InChIKey: PGOITOHUWVNKGJ-SFTDATJTSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1 in human THP1 cells assessed as inhibition of MIP-1alpha-induced chemotaxis after 2 hrs by fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 488.53, ALogP 2.38, HBA 6, HBD 2, PSA 82.47, QED 0.65
Compound (SMILES): O=C(c1cc(Cl)c(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)N1CC[C@H](O)C1
InChIKey: XWVFBOZRYAJUFX-OALUTQOASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells by ion flux electrophysiology method
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 537.44, ALogP 3.12, HBA 7, HBD 3, PSA 102.7, QED 0.52
Compound (SMILES): O=C(c1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)N1CC[C@H](O)C1
InChIKey: JDTCZRQCZFSKET-SFTDATJTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells by ion flux electrophysiology method
Measurement: IC50 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 503, ALogP 2.46, HBA 7, HBD 3, PSA 102.7, QED 0.56
Compound (SMILES): CN(C)[C@H]1CCN(C(=O)c2ccc(O)cc2OC[C@@H](O)CN2CCC3(CC2)Cc2cc(Cl)ccc2O3)C1
InChIKey: QRISUYWARARGGC-GMAHTHKFSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1 in human THP1 cells assessed as inhibition of MIP-1alpha-induced chemotaxis after 2 hrs by fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 530.07, ALogP 3.03, HBA 7, HBD 2, PSA 85.71, QED 0.57
Compound (SMILES): CO[C@H]1CCN(C(=O)c2ccc(O)cc2OC[C@@H](O)CN2CCC3(CC2)Cc2cc(Cl)ccc2O3)C1
InChIKey: VVWQJGJQEXWAGD-VXKWHMMOSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1 in human THP1 cells assessed as inhibition of MIP-1alpha-induced chemotaxis after 2 hrs by fluorescence assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 517.02, ALogP 3.12, HBA 7, HBD 2, PSA 91.7, QED 0.58
Compound (SMILES): CC(=O)N[C@H]1CCN(C(=O)c2ccc(O)cc2OC[C@@H](O)CN2CCC3(CC2)Cc2cc(Cl)ccc2O3)C1
InChIKey: DXKZFWGECAGFGG-GMAHTHKFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells by ion flux electrophysiology method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 544.05, ALogP 2.61, HBA 7, HBD 3, PSA 111.57, QED 0.49
Compound (SMILES): O=C(c1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)N1CCCC1
InChIKey: YSKHHXOZIGRPPI-NRFANRHFSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1 in human THP1 cells assessed as inhibition of MIP-1alpha-induced chemotaxis after 2 hrs by fluorescence assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 487, ALogP 3.49, HBA 6, HBD 2, PSA 82.47, QED 0.65
Compound (SMILES): O=C(c1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)N1CCCCC1
InChIKey: DIEQQIKEZQRHHN-QFIPXVFZSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6I4C9
Assay: Antagonist activity at rat CCR1
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 501.02, ALogP 3.88, HBA 6, HBD 2, PSA 82.47, QED 0.63
Compound (SMILES): O=C(c1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)N1CCC(O)CC1
InChIKey: XVTZPWHNTXWCMM-QFIPXVFZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells by ion flux electrophysiology method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 517.02, ALogP 2.85, HBA 7, HBD 3, PSA 102.7, QED 0.54
Compound (SMILES): O=C(c1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)N1CCOCC1
InChIKey: HYXOPHKTCBTUBR-NRFANRHFSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1 in human THP1 cells assessed as inhibition of MIP-1alpha-induced chemotaxis after 2 hrs by fluorescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 503, ALogP 2.73, HBA 7, HBD 2, PSA 91.7, QED 0.63
Compound (SMILES): O=C(NCCO)c1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2
InChIKey: KRROSCMACHJVKY-IBGZPJMESA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1 in human THP1 cells assessed as inhibition of MIP-1alpha-induced chemotaxis after 2 hrs by fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 476.96, ALogP 1.98, HBA 7, HBD 4, PSA 111.49, QED 0.46
Compound (SMILES): CCCC(=O)O.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.c1ccc2c(c1)c1cc[n+]2CCC2(CC[n+]3ccc(c4ccccc43)NCCC3(CCN1)OCCO3)OCCO2
InChIKey: BDZRAHJHDSYMES-UDLDAQIYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of KCa2.3 in Sprague-Dawley rat superior cervical ganglion neurons assessed as inhibition of afterhyperpolarization by electrophysiological assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 542.68, ALogP 4.15, HBA 6, HBD 2, PSA 68.74, QED 0.33
Compound (SMILES): CN1CCCCCN(C)c2cc[n+](c3ccccc23)CCCCC[n+]2ccc1c1ccccc12.O.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: WFARNUKBOZYNTR-UHFFFAOYSA-L
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of KCa2.3 in Sprague-Dawley rat superior cervical ganglion neurons assessed as inhibition of afterhyperpolarization by electrophysiological assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 454.66, ALogP 5.49, HBA 2, HBD 0, PSA 14.24, QED 0.33
Compound (SMILES): O.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.c1ccc(CN2CCCCCN(Cc3ccccc3)c3cc[n+](c4ccccc34)CCCCC[n+]3ccc2c2ccccc23)cc1
InChIKey: NLFJEQFOALURFS-UHFFFAOYSA-L
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of KCa2.3 in Sprague-Dawley rat superior cervical ganglion neurons assessed as inhibition of afterhyperpolarization by electrophysiological assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 606.86, ALogP 8.64, HBA 2, HBD 0, PSA 14.24, QED 0.19
Compound (SMILES): O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.c1ccc2c(c1)c1cc[n+]2CCCCC[n+]2ccc(c3ccccc32)SCCCCCS1
InChIKey: MKMSEHIRYRFMGO-UHFFFAOYSA-L
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of KCa2.3 in Sprague-Dawley rat superior cervical ganglion neurons assessed as inhibition of afterhyperpolarization by electrophysiological assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 460.71, ALogP 6.81, HBA 2, HBD 0, PSA 7.76, QED 0.27
Compound (SMILES): C1#CCNc2cc[n+](c3ccccc23)CCCCC[n+]2ccc(c3ccccc32)NC1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: UEUASTZWDZADTK-UBWVTSHMSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of KCa2.3 in Sprague-Dawley rat superior cervical ganglion neurons assessed as inhibition of afterhyperpolarization by electrophysiological assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 408.55, ALogP 4.28, HBA 2, HBD 2, PSA 31.82, QED 0.34
Compound (SMILES): FC1(F)CNc2cc[n+](c3ccccc23)CCCCC[n+]2ccc(c3ccccc32)NCC(F)(F)C1(F)F.O.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: MTGXUJRJGAUYIC-ILISEKEUSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of KCa2.3 in Sprague-Dawley rat superior cervical ganglion neurons assessed as inhibition of afterhyperpolarization by electrophysiological assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 534.55, ALogP 6.18, HBA 2, HBD 2, PSA 31.82, QED 0.21
Compound (SMILES): C1=C\C[n+]2ccc(c3ccccc32)NCCCCCNc2cc[n+](c3ccccc23)C/1.CO.O.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: RJKZZQNTAMLCCW-OMOITKGYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of KCa2.3 in Sprague-Dawley rat superior cervical ganglion neurons assessed as inhibition of afterhyperpolarization by electrophysiological assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 410.57, ALogP 4.83, HBA 2, HBD 2, PSA 31.82, QED 0.32
Compound (SMILES): C1=C\CNc2cc[n+](c3ccccc23)CCCCC[n+]2ccc(c3ccccc32)NC/1.O.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: WLIWTBXOHBNAAN-ICRBSXOJSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of KCa2.3 in Sprague-Dawley rat superior cervical ganglion neurons assessed as inhibition of afterhyperpolarization by electrophysiological assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 410.57, ALogP 4.83, HBA 2, HBD 2, PSA 31.82, QED 0.32
Compound (SMILES): O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.c1cc2cc(c1)CNc1cc[n+](c3ccccc13)CCCCC[n+]1ccc(c3ccccc31)NC2
InChIKey: UXIKIZJFHVHMBP-PUAUFLOISA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of KCa2.3 in Sprague-Dawley rat superior cervical ganglion neurons assessed as inhibition of afterhyperpolarization by electrophysiological assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 460.63, ALogP 5.98, HBA 2, HBD 2, PSA 31.82, QED 0.28
Compound (SMILES): COc1c2cccc1CNc1cc[n+](c3ccccc13)CCCCC[n+]1ccc(c3ccccc31)NC2.O.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: LYZBCBYUUQEJOG-CRHDWWHXSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of KCa2.3 in Sprague-Dawley rat superior cervical ganglion neurons assessed as inhibition of afterhyperpolarization by electrophysiological assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 490.65, ALogP 5.98, HBA 3, HBD 2, PSA 41.05, QED 0.28
Compound (SMILES): O.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.Oc1c2cccc1CNc1cc[n+](c3ccccc13)CCCCC[n+]1ccc(c3ccccc31)NC2
InChIKey: GIJWCATWZDGJBS-GUFMPSLUSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of KCa2.3 in Sprague-Dawley rat superior cervical ganglion neurons assessed as inhibition of afterhyperpolarization by electrophysiological assay
Measurement: IC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 476.62, ALogP 5.68, HBA 3, HBD 3, PSA 52.05, QED 0.25
Compound (SMILES): O.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.Oc1c2cc(I)cc1CNc1cc[n+](c3ccccc13)CCCCC[n+]1ccc(c3ccccc31)NC2
InChIKey: SMXPLROFYAOKKX-UDLDAQIYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of KCa2.3 in Sprague-Dawley rat superior cervical ganglion neurons assessed as inhibition of afterhyperpolarization by electrophysiological assay
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 602.52, ALogP 6.29, HBA 3, HBD 3, PSA 52.05, QED 0.14
Compound (SMILES): O.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.c1ccc2c(c1)c1cc[n+]2CCCCC[n+]2ccc(c3ccccc32)NCC2CCC(CC2)CN1
InChIKey: PYGHYBCJLPBFLK-VXVGKYJASA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of KCa2.3 in Sprague-Dawley rat superior cervical ganglion neurons assessed as inhibition of afterhyperpolarization by electrophysiological assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 466.67, ALogP 6.08, HBA 2, HBD 2, PSA 31.82, QED 0.31
Compound (SMILES): CC1CCNc2cc[n+](c3ccccc23)CCCCC[n+]2ccc(c3ccccc32)NCC1.O.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: ATXBIUHBXIDBDL-OGBNUJIUSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of KCa2.3 in Sprague-Dawley rat superior cervical ganglion neurons assessed as inhibition of afterhyperpolarization by electrophysiological assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 440.64, ALogP 5.69, HBA 2, HBD 2, PSA 31.82, QED 0.34
Compound (SMILES): CC1CC[n+]2ccc(c3ccccc32)NCCCCCNc2cc[n+](c3ccccc23)CC1.O.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: MYSNVOZIAPLZKB-OGBNUJIUSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of KCa2.3 in Sprague-Dawley rat superior cervical ganglion neurons assessed as inhibition of afterhyperpolarization by electrophysiological assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 440.64, ALogP 5.69, HBA 2, HBD 2, PSA 31.82, QED 0.34
Compound (SMILES): CC1CCNc2cc[n+](c3ccccc23)CCC(C)CC[n+]2ccc(c3ccccc32)NCC1.O.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: SHCQPEVYWOXYFD-RDHYOIAFSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of KCa2.3 in Sprague-Dawley rat superior cervical ganglion neurons assessed as inhibition of afterhyperpolarization by electrophysiological assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 454.66, ALogP 5.94, HBA 2, HBD 2, PSA 31.82, QED 0.32
Compound (SMILES): [I-].[I-].c1ccc2c(c1)c1cc[n+]2CCCCC[n+]2ccc(c3ccccc32)NCCOCCN1
InChIKey: OTCBACYKWGAVRN-UBWVTSHMSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of KCa2.3 in Sprague-Dawley rat superior cervical ganglion neurons assessed as inhibition of afterhyperpolarization by electrophysiological assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 428.58, ALogP 4.29, HBA 3, HBD 2, PSA 41.05, QED 0.41
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)c1cc[n+]2CCOCC[n+]2ccc(c3ccccc32)NCCCCCN1
InChIKey: DJMRIGRBHIEQFI-UBWVTSHMSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of KCa2.3 in Sprague-Dawley rat superior cervical ganglion neurons assessed as inhibition of afterhyperpolarization by electrophysiological assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 428.58, ALogP 4.29, HBA 3, HBD 2, PSA 41.05, QED 0.41
Compound (SMILES): Nc1nc(-c2sc(NC(=O)c3ccccc3)nc2-c2ccccc2)nc2sc3c(c12)CCCC3
InChIKey: KUTOCKQHRCPVRP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 483.62, ALogP 6.2, HBA 7, HBD 2, PSA 93.79, QED 0.32
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(C(=O)c2ccccn2)s1)c1ccco1
InChIKey: RHHZLCANIMVIGB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki = 9110 nM (pChEMBL 5.039999961853027)
Descriptors: MW 375.41, ALogP 4.28, HBA 6, HBD 1, PSA 85.09, QED 0.53
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(C(=O)c2cccnc2)s1)c1ccco1
InChIKey: AEYQFNIOBKLRKL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 375.41, ALogP 4.28, HBA 6, HBD 1, PSA 85.09, QED 0.53
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(-c2ccccn2)s1)c1ccco1
InChIKey: KSEMQTMYQFMLHK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 347.4, ALogP 4.72, HBA 5, HBD 1, PSA 68.02, QED 0.58
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(-c2ccncc2)s1)c1ccco1
InChIKey: JYWRUTSZHRUZDL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 9.36 nM (pChEMBL 8.029999732971191)
Descriptors: MW 347.4, ALogP 4.72, HBA 5, HBD 1, PSA 68.02, QED 0.58
Compound (SMILES): Cc1sc2nc(-c3sc(NC(=O)c4ccco4)nc3-c3ccccc3)nc(N)c2c1C
InChIKey: BDBLPSCDXAOZCX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 447.55, ALogP 5.53, HBA 8, HBD 2, PSA 106.93, QED 0.38
Compound (SMILES): Nc1nc(-c2sc(NC(=O)c3ccco3)nc2-c2ccccc2)nc2sc3c(c12)CCCC3
InChIKey: SKIHJYAJHQMTPW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 473.58, ALogP 5.79, HBA 8, HBD 2, PSA 106.93, QED 0.34
Compound (SMILES): CN(C)c1nc(N)nc(-c2sc(NC(=O)c3ccco3)nc2-c2ccccc2)n1
InChIKey: DDDMPSVRAPVZGB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 407.46, ALogP 3.16, HBA 9, HBD 2, PSA 123.06, QED 0.52
Compound (SMILES): Cc1sc2nc(-c3sc(NC(=O)c4ccco4)nc3-c3ccccc3)[nH]c(=O)c2c1C
InChIKey: LSVXWXUOGPINSV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 448.53, ALogP 5.24, HBA 7, HBD 2, PSA 100.88, QED 0.39
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(-c2nc3ccccc3c(=O)[nH]2)s1)c1ccco1
InChIKey: WFYZHPLUVYGAJP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 414.45, ALogP 4.56, HBA 6, HBD 2, PSA 100.88, QED 0.45
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccccn3)s2)cc1
InChIKey: HWAUTVYDPTUGOR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 415.47, ALogP 4.7, HBA 6, HBD 1, PSA 81.18, QED 0.46
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(C(=O)c3cccnc3)s2)cc1
InChIKey: OGFOEXOGICQACP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 415.47, ALogP 4.7, HBA 6, HBD 1, PSA 81.18, QED 0.46
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(C(=O)c3nc(N)nc(N(C)C)n3)s2)cc1
InChIKey: PMVWRANITNYUHW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 475.53, ALogP 3.14, HBA 10, HBD 2, PSA 136.22, QED 0.39
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(-c3ccccc3)c(-c3nc(N)nc(N(C)C)n3)s2)cc1
InChIKey: AOXGNJOJNWIKAH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.53, ALogP 3.87, HBA 8, HBD 2, PSA 109.92, QED 0.49
Compound (SMILES): CN(C)c1nc(N)nc(-c2sc(NC(=O)c3ccccc3)nc2-c2ccccc2)n1
InChIKey: NMBGIAJFOLFEJN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 417.5, ALogP 3.56, HBA 8, HBD 2, PSA 109.92, QED 0.51
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(-c3nc(N)c4c(C)c(C)sc4n3)s2)cc1
InChIKey: HMKDJAMSYYNNBT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 487.61, ALogP 5.94, HBA 8, HBD 2, PSA 103.02, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(-c3ccccc3)c(-c3nc(N)c4c(C)c(C)sc4n3)s2)cc1
InChIKey: SZQJVPMLURSEFZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 471.61, ALogP 6.24, HBA 7, HBD 2, PSA 93.79, QED 0.32
Compound (SMILES): Cc1sc2nc(-c3sc(NC(=O)c4ccccc4)nc3-c3ccccc3)nc(N)c2c1C
InChIKey: IOFHBCAHHWKXDN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 457.58, ALogP 5.93, HBA 7, HBD 2, PSA 93.79, QED 0.35
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(-c3nc(N)c4c5c(sc4n3)CCCC5)s2)cc1
InChIKey: RJQNKCLRGAZXPX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 513.65, ALogP 6.2, HBA 8, HBD 2, PSA 103.02, QED 0.29
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(-c3ccccc3)c(-c3nc(N)c4c5c(sc4n3)CCCC5)s2)cc1
InChIKey: SEVDLEUJLNRULN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 497.65, ALogP 6.5, HBA 7, HBD 2, PSA 93.79, QED 0.3
Compound (SMILES): CCCCN1C(=O)C(=O)c2cc(S(=O)(=O)N3C[C@H](OC)C[C@H]3COC)ccc21
InChIKey: KPMJWBPFRVMQAJ-UONOGXRCSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase-7 using Ac-DEVD-AMC as substrate assessed as accumulation of AMC preincubated for 10 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 410.49, ALogP 1.44, HBA 6, HBD 0, PSA 93.22, QED 0.6
Compound (SMILES): COC[C@@H]1C[C@@H](OC)CN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCCCF
InChIKey: VYMYMLZCAIOYEX-UONOGXRCSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase-7 using Ac-DEVD-AMC as substrate assessed as accumulation of AMC preincubated for 10 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 59600 nM (pChEMBL 4.21999979019165)
Descriptors: MW 428.48, ALogP 1.39, HBA 6, HBD 0, PSA 93.22, QED 0.44
Compound (SMILES): CCCCN1C(=O)C(=O)c2cc(S(=O)(=O)N3C[C@@H](OC)C[C@H]3COC)ccc21
InChIKey: KPMJWBPFRVMQAJ-KBPBESRZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 using Ac-DEVD-AMC as substrate assessed as accumulation of AMC preincubated for 10 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 81100 nM (pChEMBL 4.090000152587891)
Descriptors: MW 410.49, ALogP 1.44, HBA 6, HBD 0, PSA 93.22, QED 0.6
Compound (SMILES): COC[C@@H]1C[C@H](OC)CN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCCCF
InChIKey: VYMYMLZCAIOYEX-KBPBESRZSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase-7 using Ac-DEVD-AMC as substrate assessed as accumulation of AMC preincubated for 10 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 42600 nM (pChEMBL 4.369999885559082)
Descriptors: MW 428.48, ALogP 1.39, HBA 6, HBD 0, PSA 93.22, QED 0.44
Compound (SMILES): CCCCN1C(=O)C(=O)c2cc(S(=O)(=O)N3C[C@H](C(F)(F)F)C[C@H]3COC)ccc21
InChIKey: VOTKMSDBNDPLLK-OLZOCXBDSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase-7 using Ac-DEVD-AMC as substrate assessed as accumulation of AMC preincubated for 10 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 52700 nM (pChEMBL 4.28000020980835)
Descriptors: MW 448.46, ALogP 2.6, HBA 5, HBD 0, PSA 83.99, QED 0.6
Compound (SMILES): COC[C@@H]1C[C@@H](C(F)(F)F)CN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCCCF
InChIKey: NNAOWWXACDVSSQ-OLZOCXBDSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase-7 using Ac-DEVD-AMC as substrate assessed as accumulation of AMC preincubated for 10 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 67700 nM (pChEMBL 4.170000076293945)
Descriptors: MW 466.45, ALogP 2.55, HBA 5, HBD 0, PSA 83.99, QED 0.33
Compound (SMILES): CCCCN1C(=O)C(=O)c2cc(S(=O)(=O)N3C[C@@H](C(F)(F)F)C[C@H]3COC)ccc21
InChIKey: VOTKMSDBNDPLLK-STQMWFEESA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase-7 using Ac-DEVD-AMC as substrate assessed as accumulation of AMC preincubated for 10 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 78300 nM (pChEMBL 4.110000133514404)
Descriptors: MW 448.46, ALogP 2.6, HBA 5, HBD 0, PSA 83.99, QED 0.6
Compound (SMILES): COC[C@@H]1C[C@H](C(F)(F)F)CN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCCCF
InChIKey: NNAOWWXACDVSSQ-STQMWFEESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 using Ac-DEVD-AMC as substrate assessed as accumulation of AMC preincubated for 10 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 466.45, ALogP 2.55, HBA 5, HBD 0, PSA 83.99, QED 0.33
Compound (SMILES): COC[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2
InChIKey: RNTJRFOJSZEGIR-BDAKNGLRSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase-7 using Ac-DEVD-AMC as substrate assessed as accumulation of AMC preincubated for 10 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 8460 nM (pChEMBL 5.070000171661377)
Descriptors: MW 342.35, ALogP 0.57, HBA 5, HBD 1, PSA 92.78, QED 0.81
Compound (SMILES): CCCCN1C(=O)C(=O)c2cc(S(=O)(=O)N3C[C@H](F)C[C@H]3COC)ccc21
InChIKey: LENVLTQYSOQOPN-OLZOCXBDSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase-7 using Ac-DEVD-AMC as substrate assessed as accumulation of AMC preincubated for 10 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 398.46, ALogP 1.76, HBA 5, HBD 0, PSA 83.99, QED 0.65
Compound (SMILES): COC[C@@H]1C[C@H](F)CN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2
InChIKey: RNTJRFOJSZEGIR-IUCAKERBSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase-7 using Ac-DEVD-AMC as substrate assessed as accumulation of AMC preincubated for 10 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 342.35, ALogP 0.57, HBA 5, HBD 1, PSA 92.78, QED 0.81
Compound (SMILES): CCCCN1C(=O)C(=O)c2cc(S(=O)(=O)N3C[C@@H](F)C[C@H]3COC)ccc21
InChIKey: LENVLTQYSOQOPN-STQMWFEESA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase-7 using Ac-DEVD-AMC as substrate assessed as accumulation of AMC preincubated for 10 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 398.46, ALogP 1.76, HBA 5, HBD 0, PSA 83.99, QED 0.65
Compound (SMILES): O=C1OCc2ccc(OCc3ccc(I)cc3)cc21
InChIKey: KNNKTWLGFNXIJA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant monoamine oxidase-B assessed as kynuramine conversion to 6-hydroxyquinoline after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 366.15, ALogP 3.54, HBA 3, HBD 0, PSA 35.53, QED 0.62
Compound (SMILES): Cc1ccc(COc2ccc3c(c2)C(=O)OC3)cc1
InChIKey: RDODSBGONPVBMP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant monoamine oxidase-B assessed as kynuramine conversion to 6-hydroxyquinoline after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 254.28, ALogP 3.24, HBA 3, HBD 0, PSA 35.53, QED 0.79
Compound (SMILES): O=C1OCc2ccc(OCc3cccc(Br)c3)cc21
InChIKey: IVUPJRALAPQWIG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant monoamine oxidase-B assessed as kynuramine conversion to 6-hydroxyquinoline after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 319.15, ALogP 3.7, HBA 3, HBD 0, PSA 35.53, QED 0.81
Compound (SMILES): O=C1OCc2ccc(OCCc3ccccc3)cc21
InChIKey: IRLJECRDQFRUJE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant monoamine oxidase-B assessed as kynuramine conversion to 6-hydroxyquinoline after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 254.28, ALogP 2.98, HBA 3, HBD 0, PSA 35.53, QED 0.79