lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: XOQDLXXPLWJKRR-XYPUQJIVSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human GPR14 expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 6.94 nM (pChEMBL 8.15999984741211)
Descriptors: MW 778.91, ALogP 1.09, HBA 8, HBD 8, PSA 227.85, QED 0.11
Compound (SMILES): NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: MHOYEIKMRVEDKB-IIZANFQQSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human GPR14 expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 8.51 nM (pChEMBL 8.069999694824219)
Descriptors: MW 718.81, ALogP -1.16, HBA 9, HBD 9, PSA 248.08, QED 0.12
Compound (SMILES): NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: DUACTPOAIGDHJE-XYPUQJIVSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human GPR14 expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 12.58 nM (pChEMBL 7.900000095367432)
Descriptors: MW 794.91, ALogP 0.8, HBA 9, HBD 9, PSA 248.08, QED 0.1
Compound (SMILES): NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: GPNHXORKGQKPDB-XYPUQJIVSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human GPR14 expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 762.91, ALogP 1.38, HBA 7, HBD 7, PSA 207.62, QED 0.12
Compound (SMILES): NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: SCMAKGFCTGHJRW-IIZANFQQSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human GPR14 expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 10.07 nM (pChEMBL 8)
Descriptors: MW 702.81, ALogP -0.87, HBA 8, HBD 8, PSA 227.85, QED 0.13
Compound (SMILES): NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: KDGZTJLQBHKMFI-XYPUQJIVSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human GPR14 expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 75.66 nM (pChEMBL 7.119999885559082)
Descriptors: MW 778.91, ALogP 1.09, HBA 8, HBD 8, PSA 227.85, QED 0.11
Compound (SMILES): NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: KAQAQSQLQVJXLZ-LQWITFIISA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human GPR14 expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 20.55 nM (pChEMBL 7.690000057220459)
Descriptors: MW 801.95, ALogP 1.87, HBA 7, HBD 8, PSA 223.41, QED 0.1
Compound (SMILES): NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: CEKWORVPAYGYCK-XDIGFQIYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human GPR14 expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 16.72 nM (pChEMBL 7.78000020980835)
Descriptors: MW 741.85, ALogP -0.38, HBA 8, HBD 9, PSA 243.64, QED 0.1
Compound (SMILES): COc1cc2c(c(OC)c1)-c1[nH]c3ccccc3c1C2
InChIKey: MMBFXDAGMDPGOJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysis
Measurement: Ki = 13270 nM (pChEMBL 4.880000114440918)
Descriptors: MW 265.31, ALogP 3.76, HBA 2, HBD 1, PSA 34.25, QED 0.6
Compound (SMILES): c1ccc2c3c([nH]c2c1)-c1cc2c(cc1C3)OCO2
InChIKey: YUOJWSJWXUSNJG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysis
Measurement: Ki = 16320 nM (pChEMBL 4.789999961853027)
Descriptors: MW 249.27, ALogP 3.47, HBA 2, HBD 1, PSA 34.25, QED 0.52
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)c(Cl)c3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: SRNHAKVSFVSSPN-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B in human HCT116 cells by cellular proliferation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 575.14, ALogP 6.33, HBA 9, HBD 1, PSA 75.64, QED 0.2
Compound (SMILES): COc1ccc2nc(-c3ccc(Nc4ncnc5cc(OCCCN6CCN(C)CC6)c(OC)cc45)cc3)sc2c1
InChIKey: MOQBNQNUPNPLCH-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by microplate scintillation counting
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 570.72, ALogP 5.68, HBA 10, HBD 1, PSA 84.87, QED 0.21
Compound (SMILES): Nc1nc(C(=O)NCc2ccccc2Cl)nc(-c2ccco2)n1
InChIKey: AGTOBZALEHSBGN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human adenosine A2A receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 329.75, ALogP 2.3, HBA 6, HBD 2, PSA 106.93, QED 0.76
Compound (SMILES): Cc1cccnc1CNC(=O)c1cc(N)nc(-c2ccco2)c1
InChIKey: RMUWNKIJDZFMFI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human adenosine A2A receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 308.34, ALogP 2.56, HBA 5, HBD 2, PSA 94.04, QED 0.77
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCc3ccccn3)nc(N)n2)cc1
InChIKey: POKSLRNNWIKCRY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human adenosine A2A receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 335.37, ALogP 2.06, HBA 6, HBD 2, PSA 103.02, QED 0.74
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)cc3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: OZWMSXPIQVMFDE-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by microplate scintillation counting
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 540.69, ALogP 5.68, HBA 9, HBD 1, PSA 75.64, QED 0.24
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)c(O)c3)c2cc1OCCCN1CCN(C)CC1
InChIKey: CYXVEZJWVJIFPJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by microplate scintillation counting
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 556.69, ALogP 5.38, HBA 10, HBD 2, PSA 95.87, QED 0.23
Compound (SMILES): Cc1cccnc1CNC(=O)c1cc(-c2ccco2)nc(N)n1
InChIKey: ALJHDNNRZIJMJX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human adenosine A2A receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 309.33, ALogP 1.95, HBA 6, HBD 2, PSA 106.93, QED 0.76
Compound (SMILES): CCc1ccccc1-c1cc(C(=O)NCc2ccccn2)nc(N)n1
InChIKey: JMEKQHQAVWJJPL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human adenosine A2A receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 333.4, ALogP 2.61, HBA 5, HBD 2, PSA 93.79, QED 0.75
Compound (SMILES): Cl.Cl.NC(N)=NCCCCCC(=O)Nc1ccc(OCCCN=C(N)N)cc1C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: XHHRGBDWUOKHFV-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Displacement of [125I]GVIA from Cav2.2 channel in rat brain by scintillation counting
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 574.69, ALogP 3.55, HBA 6, HBD 6, PSA 205.46, QED 0.08
Compound (SMILES): Cl.Cl.NC(N)=NCCCCCCCC(=O)Nc1ccc(OCCCN=C(N)N)cc1C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: JTICBQXCSYFGOJ-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Displacement of [125I]GVIA from Cav2.2 channel in rat brain by scintillation counting
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 602.74, ALogP 4.33, HBA 6, HBD 6, PSA 205.46, QED 0.07
Compound (SMILES): Cl.Cl.NC(N)=NCCCCCC(=O)Nc1ccc(OCCCCN=C(N)N)cc1C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: GQSIKLNWPQNLML-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Displacement of [125I]GVIA from Cav2.2 channel in rat brain by scintillation counting
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 588.71, ALogP 3.94, HBA 6, HBD 6, PSA 205.46, QED 0.08
Compound (SMILES): Cl.Cl.NC(N)=NCCCCCCCC(=O)Nc1ccc(OCCCCN=C(N)N)cc1C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: UDTZVYJJKAWVJQ-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Displacement of [125I]GVIA from Cav2.2 channel in rat brain by scintillation counting
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 616.77, ALogP 4.72, HBA 6, HBD 6, PSA 205.46, QED 0.06
Compound (SMILES): Cl.Cl.NC(N)=NCCCCCCCC(=O)Nc1ccc(OCCCN=C(N)N)cc1C(=O)Nc1ccc(Oc2ccc(O)cc2)cc1
InChIKey: KXZOLKKHUZJARB-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Displacement of [125I]GVIA from Cav2.2 channel in rat brain by scintillation counting
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 618.74, ALogP 4.03, HBA 7, HBD 7, PSA 225.69, QED 0.06
Compound (SMILES): Cl.Cl.NC(N)=NCCCCCCCC(=O)Nc1ccc(OCCCN=C(N)N)cc1C(=O)Nc1ccc(Oc2ccc(F)cc2)cc1
InChIKey: DHODKBJHZUQVAP-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Displacement of [125I]GVIA from Cav2.2 channel in rat brain by scintillation counting
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 620.73, ALogP 4.47, HBA 6, HBD 6, PSA 205.46, QED 0.07
Compound (SMILES): Fc1ccc2c(c1)Cc1c-2[nH]c2ccccc12
InChIKey: JWTKADSGXREMMQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysis
Measurement: Ki = 13830 nM (pChEMBL 4.860000133514404)
Descriptors: MW 223.25, ALogP 3.88, HBA 0, HBD 1, PSA 15.79, QED 0.47
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)c(F)c3)c2cc1OCCCN1CCN(C)CC1
InChIKey: DIOOREPVPOCQKL-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by microplate scintillation counting
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 558.68, ALogP 5.81, HBA 9, HBD 1, PSA 75.64, QED 0.23
Compound (SMILES): Cc1ccccc1CNC(=O)c1nc(N)nc(-c2ccco2)n1
InChIKey: YXYNAESRRXRVGH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human adenosine A2A receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 309.33, ALogP 1.95, HBA 6, HBD 2, PSA 106.93, QED 0.76
Compound (SMILES): Cc1cccc(CNC(=O)c2nc(N)nc(-c3ccco3)n2)c1
InChIKey: MBBZWYJSVSKEGK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human adenosine A2A receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 309.33, ALogP 1.95, HBA 6, HBD 2, PSA 106.93, QED 0.76
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)cc3F)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: ZEXJBANGHOAHDZ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B in human HCT116 cells by cellular proliferation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 558.68, ALogP 5.81, HBA 9, HBD 1, PSA 75.64, QED 0.23
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3ccccn3)nc(N)n2)o1
InChIKey: LJKPWPQGCKKQKY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human adenosine A2A receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 309.33, ALogP 1.95, HBA 6, HBD 2, PSA 106.93, QED 0.76
Compound (SMILES): Nc1nc(C(=O)NCc2ccccn2)cc(-c2ccccc2Cl)n1
InChIKey: ZOBXTLODGZOFPM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human adenosine A2A receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 339.79, ALogP 2.7, HBA 5, HBD 2, PSA 93.79, QED 0.76
Compound (SMILES): Nc1nc(C(=O)NCc2ccccn2)cc(-c2cccc(Cl)c2)n1
InChIKey: MZLFUELYEBOKJZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human adenosine A2A receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 339.79, ALogP 2.7, HBA 5, HBD 2, PSA 93.79, QED 0.76
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)cc3)c2cc1OCCCN1CCN(C)CC1
InChIKey: DWCZEZXJZXJTHE-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by microplate scintillation counting
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 540.69, ALogP 5.68, HBA 9, HBD 1, PSA 75.64, QED 0.24
Compound (SMILES): Clc1ccc2c(c1)Cc1c-2[nH]c2ccccc12
InChIKey: WTKJHEZXNWTPCS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysis
Measurement: Ki = 14280 nM (pChEMBL 4.840000152587891)
Descriptors: MW 239.71, ALogP 4.39, HBA 0, HBD 1, PSA 15.79, QED 0.47
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)c(C)c3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: MZWALFBOTNMRTP-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by microplate scintillation counting
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 554.72, ALogP 5.98, HBA 9, HBD 1, PSA 75.64, QED 0.22
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)c(Cl)c3)c2cc1OCCCN1CCN(C)CC1
InChIKey: ZGTHJDQZGGIPLL-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by microplate scintillation counting
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 575.14, ALogP 6.33, HBA 9, HBD 1, PSA 75.64, QED 0.2
Compound (SMILES): Cc1csc(-c2cc(C(=O)NCc3ccccn3)nc(N)n2)n1
InChIKey: ZLJVKUREXANFJJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human adenosine A2A receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 326.39, ALogP 1.82, HBA 7, HBD 2, PSA 106.68, QED 0.76
Compound (SMILES): Cc1ccccc1-c1cc(C(=O)NCc2ccccn2)nc(N)n1
InChIKey: BRHAJSILNCYGDB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human adenosine A2A receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 319.37, ALogP 2.36, HBA 5, HBD 2, PSA 93.79, QED 0.77
Compound (SMILES): NCCCCCC(=O)Nc1ccc(OCCCCN)cc1C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: XDEHZQCVNKNLQT-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Displacement of [125I]GVIA from Cav2.2 channel in rat brain by scintillation counting
Measurement: EC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 504.63, ALogP 5.31, HBA 6, HBD 4, PSA 128.7, QED 0.21
Compound (SMILES): Brc1ccc2c(c1)Cc1c-2[nH]c2ccccc12
InChIKey: UDCPKOZAKWHAJJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysis
Measurement: Ki = 13260 nM (pChEMBL 4.880000114440918)
Descriptors: MW 284.16, ALogP 4.5, HBA 0, HBD 1, PSA 15.79, QED 0.49
Compound (SMILES): Oc1cccc2c1Cc1c-2[nH]c2ccccc12
InChIKey: IMGWVISYLAOZSB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysis
Measurement: Ki = 2141 nM (pChEMBL 5.670000076293945)
Descriptors: MW 221.26, ALogP 3.44, HBA 1, HBD 2, PSA 36.02, QED 0.47
Compound (SMILES): Oc1ccc2c(c1)Cc1c-2[nH]c2ccccc12
InChIKey: AECQYBVEPFXPNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysis
Measurement: Ki = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 221.26, ALogP 3.44, HBA 1, HBD 2, PSA 36.02, QED 0.47
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccc(F)cc5s4)cc3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: KBJCTAIADOTYHC-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B in human HCT116 cells by cellular proliferation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 558.68, ALogP 5.81, HBA 9, HBD 1, PSA 75.64, QED 0.23
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4nc5cc(Cl)ccc5s4)cc3)c2cc1OCCCN1CCN(C)CC1
InChIKey: WCRYRBRNFCXTTR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by microplate scintillation counting
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 575.14, ALogP 6.33, HBA 9, HBD 1, PSA 75.64, QED 0.2
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4nc5cc(C(F)(F)F)ccc5s4)cc3)c2cc1OCCCN1CCN(C)CC1
InChIKey: AXMDZPQSJQHLHJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by microplate scintillation counting
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 608.69, ALogP 6.69, HBA 9, HBD 1, PSA 75.64, QED 0.19
Compound (SMILES): Cc1cccc(-c2cc(C(=O)NCc3ccccn3)nc(N)n2)c1
InChIKey: DYMSEOCOAQDMJQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human adenosine A2A receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 319.37, ALogP 2.36, HBA 5, HBD 2, PSA 93.79, QED 0.77
Compound (SMILES): CCOc1ccccc1-c1cc(C(=O)NCc2ccccn2)nc(N)n1
InChIKey: OKSUQKCATVFMCK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human adenosine A2A receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 349.39, ALogP 2.45, HBA 6, HBD 2, PSA 103.02, QED 0.71
Compound (SMILES): c1ccc2c(c1)Cc1c-2[nH]c2ccccc12
InChIKey: BMGLVVNENOOPFC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysis
Measurement: Ki = 14730 nM (pChEMBL 4.829999923706055)
Descriptors: MW 205.26, ALogP 3.74, HBA 0, HBD 1, PSA 15.79, QED 0.45
Compound (SMILES): Oc1ccc2c(c1)-c1[nH]c3ccccc3c1C2
InChIKey: PGXKTNKPMOJOOZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysis
Measurement: Ki = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 221.26, ALogP 3.44, HBA 1, HBD 2, PSA 36.02, QED 0.47
Compound (SMILES): Oc1cccc2c1-c1[nH]c3ccccc3c1C2
InChIKey: NBGIRTVZPOCBPT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysis
Measurement: Ki = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 221.26, ALogP 3.44, HBA 1, HBD 2, PSA 36.02, QED 0.47
Compound (SMILES): Oc1ccc2c(c1O)Cc1c-2[nH]c2ccccc12
InChIKey: RQSKTJRARCWUOU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysis
Measurement: Ki = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 237.26, ALogP 3.15, HBA 2, HBD 3, PSA 56.25, QED 0.41
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)c(O)c3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: NQHMMDRPRXVCLT-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B in human HCT116 cells by cellular proliferation assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 556.69, ALogP 5.38, HBA 10, HBD 2, PSA 95.87, QED 0.23
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)c(OC)c3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: UJBJAMOSBBJZBK-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B in human HCT116 cells by cellular proliferation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 570.72, ALogP 5.68, HBA 10, HBD 1, PSA 84.87, QED 0.21
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)cc3C)c2cc1OCCCN1CCN(C)CC1
InChIKey: DXQXEQLCDPJFHI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by microplate scintillation counting
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 554.72, ALogP 5.98, HBA 9, HBD 1, PSA 75.64, QED 0.22
Compound (SMILES): COc1ccccc1CNC(=O)c1nc(N)nc(-c2ccco2)n1
InChIKey: SVNKUTHNUMDRJT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human adenosine A2A receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 325.33, ALogP 1.65, HBA 7, HBD 2, PSA 116.16, QED 0.73
Compound (SMILES): Nc1nc(C(=O)NCc2ccccn2)nc(-c2ccco2)n1
InChIKey: HGJLLUQYSGTCKV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human adenosine A2A receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 296.29, ALogP 1.04, HBA 7, HBD 2, PSA 119.82, QED 0.74
Compound (SMILES): COc1cccc2c1Cc1c-2[nH]c2ccccc12
InChIKey: XYVGWMLAUJRXFE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysis
Measurement: Ki = 12130 nM (pChEMBL 4.920000076293945)
Descriptors: MW 235.29, ALogP 3.75, HBA 1, HBD 1, PSA 25.02, QED 0.53
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)c(F)c3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: ZUXFIRWLAQBCCS-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B in human HCT116 cells by cellular proliferation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 558.68, ALogP 5.81, HBA 9, HBD 1, PSA 75.64, QED 0.23
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccc(Cl)cc5s4)cc3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: WMBJPWPAQLGSFL-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by microplate scintillation counting
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 575.14, ALogP 6.33, HBA 9, HBD 1, PSA 75.64, QED 0.2
Compound (SMILES): N#Cc1ccccc1-c1cc(C(=O)NCc2ccccn2)nc(N)n1
InChIKey: OIVQQVIEMBGOIS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human adenosine A2A receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 330.35, ALogP 1.92, HBA 6, HBD 2, PSA 117.58, QED 0.75
Compound (SMILES): COc1ccc2c(c1)Cc1c-2[nH]c2ccccc12
InChIKey: IWYYMIXXPNSHBD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysis
Measurement: Ki = 12630 nM (pChEMBL 4.900000095367432)
Descriptors: MW 235.29, ALogP 3.75, HBA 1, HBD 1, PSA 25.02, QED 0.53
Compound (SMILES): COc1ccc2c(c1)-c1[nH]c3ccccc3c1C2
InChIKey: OHJHKPQQIDHAEA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysis
Measurement: Ki = 13440 nM (pChEMBL 4.869999885559082)
Descriptors: MW 235.29, ALogP 3.75, HBA 1, HBD 1, PSA 25.02, QED 0.53
Compound (SMILES): Oc1ccc(O)c2c1Cc1c-2[nH]c2ccccc12
InChIKey: ZYYKPVBVJWQNLK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysis
Measurement: Ki = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 237.26, ALogP 3.15, HBA 2, HBD 3, PSA 56.25, QED 0.41
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5cc(Cl)ccc5s4)cc3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: NACVPONJWZPHAP-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B in human HCT116 cells by cellular proliferation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 575.14, ALogP 6.33, HBA 9, HBD 1, PSA 75.64, QED 0.2
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5cc(C(F)(F)F)ccc5s4)cc3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: PIQNNSKBFMKWGB-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B in human HCT116 cells by cellular proliferation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 608.69, ALogP 6.69, HBA 9, HBD 1, PSA 75.64, QED 0.19
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccc(Cl)cc5s4)cc3F)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: WZTHBTBWYVSGPF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by microplate scintillation counting
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 593.13, ALogP 6.47, HBA 9, HBD 1, PSA 75.64, QED 0.2
Compound (SMILES): COc1cc2c(N(C)c3ccc(-c4nc5ccccc5s4)c(OC)c3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: NSXLLHJZQNFGCH-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by microplate scintillation counting
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 584.75, ALogP 5.71, HBA 10, HBD 0, PSA 76.08, QED 0.19
Compound (SMILES): Nc1nc(C(=O)NCc2cccnc2)nc(-c2ccco2)n1
InChIKey: HHWVHFMQYVXKIH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human adenosine A2A receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 296.29, ALogP 1.04, HBA 7, HBD 2, PSA 119.82, QED 0.74
Compound (SMILES): Nc1nc(C(=O)NCc2ccncc2)nc(-c2ccco2)n1
InChIKey: HOVBRZHJQAGWFD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human adenosine A2A receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 296.29, ALogP 1.04, HBA 7, HBD 2, PSA 119.82, QED 0.74
Compound (SMILES): Nc1nc(C(=O)NCc2ccccn2)cc(-c2ccccc2)n1
InChIKey: JEPXTONICDQEJX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human adenosine A2A receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 305.34, ALogP 2.05, HBA 5, HBD 2, PSA 93.79, QED 0.77
Compound (SMILES): N#Cc1cccc(-c2cc(C(=O)NCc3ccccn3)nc(N)n2)c1
InChIKey: VUEUUBBKHHONJA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human adenosine A2A receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 330.35, ALogP 1.92, HBA 6, HBD 2, PSA 117.58, QED 0.75
Compound (SMILES): COc1cc(C(=O)NCc2ccccn2)nc(N)n1
InChIKey: HKDRLLSZDIGQIK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human adenosine A2A receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 259.27, ALogP 0.39, HBA 6, HBD 2, PSA 103.02, QED 0.82
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccccc2F)cc1
InChIKey: JPYYDRVIKSEUEF-DHZHZOJOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using p-tyramine as substrate after 30 mins by Amplex red based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 256.28, ALogP 3.73, HBA 2, HBD 0, PSA 26.3, QED 0.62
Compound (SMILES): COc1ccc2c(c1OC)Cc1c-2[nH]c2ccccc12
InChIKey: HXUVQFMDYLJGLX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysis
Measurement: Ki = 12320 nM (pChEMBL 4.909999847412109)
Descriptors: MW 265.31, ALogP 3.76, HBA 2, HBD 1, PSA 34.25, QED 0.6
Compound (SMILES): Oc1cc2c(cc1O)-c1[nH]c3ccccc3c1C2
InChIKey: YDURXESSACUHKN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysis
Measurement: Ki = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 237.26, ALogP 3.15, HBA 2, HBD 3, PSA 56.25, QED 0.41
Compound (SMILES): Oc1cc(O)c2c(c1)Cc1c-2[nH]c2ccccc12
InChIKey: IABLZJVCQVFTFA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysis
Measurement: Ki = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 237.26, ALogP 3.15, HBA 2, HBD 3, PSA 56.25, QED 0.44
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3ncccc3C)nc(N)n2)o1
InChIKey: DXUBNDHKMQSSDJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human adenosine A2A receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 323.36, ALogP 2.26, HBA 6, HBD 2, PSA 106.93, QED 0.76
Compound (SMILES): COc1ccc(OC)c2c1Cc1c-2[nH]c2ccccc12
InChIKey: BQCBITRXCKSWAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysis
Measurement: Ki = 14210 nM (pChEMBL 4.849999904632568)
Descriptors: MW 265.31, ALogP 3.76, HBA 2, HBD 1, PSA 34.25, QED 0.6
Compound (SMILES): COc1cc2occ(-c3ccc(N4CCCC4)cc3)c(=O)c2cc1OC
InChIKey: KJFTVNFZEUSHFY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 351.4, ALogP 4.08, HBA 5, HBD 0, PSA 51.91, QED 0.71
Compound (SMILES): Cc1csc(-c2cc(C(=O)NCc3ncccc3C)nc(N)n2)n1
InChIKey: IGVWFYUNOUIDFI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 340.41, ALogP 2.12, HBA 7, HBD 2, PSA 106.68, QED 0.75
Compound (SMILES): NCCCCCCCC(=O)Nc1ccc(OCCCCN)cc1C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: RNXQKLHUUILCIG-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Displacement of [125I]GVIA from Cav2.2 channel in rat brain by scintillation counting
Measurement: EC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 532.69, ALogP 6.09, HBA 6, HBD 4, PSA 128.7, QED 0.16
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)cc3O)c2cc1OC
InChIKey: YJLOLSDWRBWJAG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by microplate scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.49, ALogP 5.37, HBA 8, HBD 2, PSA 89.39, QED 0.36
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)cc3O)c2cc1OCCCN1CCN(C)CC1
InChIKey: DPYASQWYHILTBI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by microplate scintillation counting
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 556.69, ALogP 5.38, HBA 10, HBD 2, PSA 95.87, QED 0.18
Compound (SMILES): COc1cc(-c2nc3ccccc3s2)ccc1Nc1ncnc2cc(OC)c(OCCCN3CCN(C)CC3)cc12
InChIKey: FLGQTDLHJSQLIG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by microplate scintillation counting
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 570.72, ALogP 5.68, HBA 10, HBD 1, PSA 84.87, QED 0.21
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)c(OC)c3)c2cc1OCCCN1CCN(C)CC1
InChIKey: KHEXPUZMPCBDCB-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by microplate scintillation counting
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 570.72, ALogP 5.68, HBA 10, HBD 1, PSA 84.87, QED 0.21
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3ccccn3)nc(N)n2)cc1
InChIKey: FINPWYXFHAASPZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human adenosine A2A receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 319.37, ALogP 2.36, HBA 5, HBD 2, PSA 93.79, QED 0.77
Compound (SMILES): COc1ccccc1-c1cc(C(=O)NCc2ccccn2)nc(N)n1
InChIKey: ZVYYCMRDDCYZAU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human adenosine A2A receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 335.37, ALogP 2.06, HBA 6, HBD 2, PSA 103.02, QED 0.74
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)cc3C)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: SSHDKAJDJAVHAF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by microplate scintillation counting
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 554.72, ALogP 5.98, HBA 9, HBD 1, PSA 75.64, QED 0.22
Compound (SMILES): COc1cc2c(Oc3ccc(-c4nc5ccccc5s4)cc3F)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: RGGYJEYZTPRESN-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B in human HCT116 cells by cellular proliferation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 559.67, ALogP 5.86, HBA 9, HBD 0, PSA 72.84, QED 0.21
Compound (SMILES): Nc1nc(C(=O)NCc2ccccn2)cc(-c2ccccc2F)n1
InChIKey: VYYOZWHQGQCBOI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human adenosine A2A receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 323.33, ALogP 2.19, HBA 5, HBD 2, PSA 93.79, QED 0.77
Compound (SMILES): COc1cccc(-c2cc(C(=O)NCc3ccccn3)nc(N)n2)c1
InChIKey: AWIQRLYARUXAKO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human adenosine A2A receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 335.37, ALogP 2.06, HBA 6, HBD 2, PSA 103.02, QED 0.74
Compound (SMILES): Cc1cccnc1CNC(=O)c1cc(-c2ccccc2)nc(N)n1
InChIKey: UKTAKBCSHJYUMF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human adenosine A2A receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 319.37, ALogP 2.36, HBA 5, HBD 2, PSA 93.79, QED 0.77
Compound (SMILES): Cc1cccnc1CNC(=O)c1cc(-c2ccccc2F)nc(N)n1
InChIKey: OMKGDUNXJZBSSX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human adenosine A2A receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 337.36, ALogP 2.5, HBA 5, HBD 2, PSA 93.79, QED 0.76
Compound (SMILES): COc1ccc(/C=C/C(=O)O)c(OCCC2(C)CCc3c(C)c(O)c(C)c(C)c3O2)c1
InChIKey: YQMZJMKFBPBGJZ-VQHVLOKHSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]PGE2 from mouse EP4 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 426.51, ALogP 4.98, HBA 5, HBD 2, PSA 85.22, QED 0.61
Compound (SMILES): Cc1cccc(CNC(=O)c2cc(-c3ccc(C)o3)nc(N)n2)n1
InChIKey: JWJMIQCWBFWBLV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human adenosine A2A receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 323.36, ALogP 2.26, HBA 6, HBD 2, PSA 106.93, QED 0.76
Compound (SMILES): Cc1ccc(C)c(CNC(=O)c2cc(-c3ccc(C)o3)nc(N)n2)n1
InChIKey: IHJMUJRGBAZKRS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human adenosine A2A receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 337.38, ALogP 2.57, HBA 6, HBD 2, PSA 106.93, QED 0.76
Compound (SMILES): Cc1cc(C)nc(CNC(=O)c2cc(-c3ccc(C)o3)nc(N)n2)c1
InChIKey: HPDQBZCPEASACQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human adenosine A2A receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 337.38, ALogP 2.57, HBA 6, HBD 2, PSA 106.93, QED 0.76
Compound (SMILES): O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1OCCCOc1ccccc1
InChIKey: DIUXXSDTVUVPCU-MDZDMXLPSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 378.43, ALogP 3.88, HBA 5, HBD 1, PSA 73.58, QED 0.43
Compound (SMILES): O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1OCCCCOc1ccccc1
InChIKey: RVLUXUBUNBILRZ-ZHACJKMWSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 392.46, ALogP 4.27, HBA 5, HBD 1, PSA 73.58, QED 0.39
Compound (SMILES): Cl.O=C(O)C[C@H]1C[C@@H](F)CN1CCC=C(c1ccccc1)c1ccccc1
InChIKey: FFCBZUAKNXYRTA-GZJHNZOKSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of GAT1 in mouse D8 cells assessed as [3H]GABA transport by liquid scintillation counting
Measurement: IC50 = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 353.44, ALogP 4.4, HBA 2, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): Cc1cccnc1CNC(=O)c1cc(-c2ccccc2Cl)nc(N)n1
InChIKey: AZTIAPCDZAYYTP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human adenosine A2A receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 353.81, ALogP 3.01, HBA 5, HBD 2, PSA 93.79, QED 0.75
Compound (SMILES): Cc1cccnc1CNC(=O)c1cc(-c2cccc(Cl)c2)nc(N)n1
InChIKey: UEEYBUDDHSTDBQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human adenosine A2A receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 353.81, ALogP 3.01, HBA 5, HBD 2, PSA 93.79, QED 0.75
Compound (SMILES): CCc1ccccc1-c1cc(C(=O)NCc2ncccc2C)nc(N)n1
InChIKey: ANWQSYZVEBWUCN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human adenosine A2A receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 347.42, ALogP 2.92, HBA 5, HBD 2, PSA 93.79, QED 0.74
Compound (SMILES): CN(C)CCC1c2ccccc2Cc2ccccc21
InChIKey: LGIIUKGHECNJNZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in cells
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 251.37, ALogP 3.67, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1OCCc1cc2ccccc2o1
InChIKey: WWCNZHFOUQGWKB-BQYQJAHWSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 388.42, ALogP 4.4, HBA 5, HBD 1, PSA 77.49, QED 0.45
Compound (SMILES): Cc1ccccc1-c1cc(C(=O)NCc2ncccc2C)nc(N)n1
InChIKey: VQJMRQUZONINAW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human adenosine A2A receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 333.4, ALogP 2.67, HBA 5, HBD 2, PSA 93.79, QED 0.77
Compound (SMILES): Cc1cccc(-c2cc(C(=O)NCc3ncccc3C)nc(N)n2)c1
InChIKey: KBDRHCFCSHAAEU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human adenosine A2A receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 333.4, ALogP 2.67, HBA 5, HBD 2, PSA 93.79, QED 0.77
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3ccc(C)c(C)n3)nc(N)n2)o1
InChIKey: YRRBXUFUNLNHRS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human adenosine A2A receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 337.38, ALogP 2.57, HBA 6, HBD 2, PSA 106.93, QED 0.76
Compound (SMILES): O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1OCCc1ccc2ccccc2c1
InChIKey: IWLZOZCKKUEBQR-MDZDMXLPSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 398.46, ALogP 4.8, HBA 4, HBD 1, PSA 64.35, QED 0.43
Compound (SMILES): Cc1ccsc1C(=CCCN1C[C@@H](O)C[C@H]1CC(=O)O)c1sccc1C
InChIKey: LJBQPELFQMHCCO-HOTGVXAUSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of GAT1 in mouse D8 cells assessed as [3H]GABA transport by liquid scintillation counting
Measurement: IC50 = 5140 nM (pChEMBL 5.289999961853027)
Descriptors: MW 391.56, ALogP 4.16, HBA 5, HBD 2, PSA 60.77, QED 0.74
Compound (SMILES): CCOc1ccccc1-c1cc(C(=O)NCc2ncccc2C)nc(N)n1
InChIKey: PZIMWNVGBTWRON-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human adenosine A2A receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 363.42, ALogP 2.76, HBA 6, HBD 2, PSA 103.02, QED 0.7
Compound (SMILES): Cc1cccnc1CNC(=O)c1cc(-c2ccccc2C#N)nc(N)n1
InChIKey: HRZQUYPTNWLNOJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human adenosine A2A receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 344.38, ALogP 2.23, HBA 6, HBD 2, PSA 117.58, QED 0.75
Compound (SMILES): Cc1cccnc1CNC(=O)c1cc(-c2cccc(C#N)c2)nc(N)n1
InChIKey: JUZVEXMCTHOVQC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human adenosine A2A receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 344.38, ALogP 2.23, HBA 6, HBD 2, PSA 117.58, QED 0.75
Compound (SMILES): O=C(O)CCCc1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1
InChIKey: ONAGVLNKMZQLAH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 414.51, ALogP 5.11, HBA 4, HBD 1, PSA 64.35, QED 0.39