lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(Nc2ccccc2)sc1C(=O)c1ccc2ccccc2c1
InChIKey: RKBALHPGBQMZOG-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.43, ALogP 4.85, HBA 5, HBD 2, PSA 68.01, QED 0.52
Compound (SMILES): NC(=O)c1sc(Nc2ccccc2)nc1N
InChIKey: NLHYHLPSUOFMHW-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 234.28, ALogP 1.57, HBA 5, HBD 3, PSA 94.03, QED 0.75
Compound (SMILES): CC(=O)c1sc(Nc2ccccc2)nc1N
InChIKey: ZYCCMMGEMIRHJZ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 233.3, ALogP 2.67, HBA 5, HBD 2, PSA 68.01, QED 0.8
Compound (SMILES): CCOC(=O)c1sc(Nc2ccccc2)nc1N
InChIKey: STKGEEBMWXDXRU-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 263.32, ALogP 2.65, HBA 6, HBD 2, PSA 77.24, QED 0.83
Compound (SMILES): Nc1nc(Nc2ccccc2)sc1C(=O)c1cccc(C(F)(F)F)c1
InChIKey: DMSXJUBZGKCYAA-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.36, ALogP 4.72, HBA 5, HBD 2, PSA 68.01, QED 0.66
Compound (SMILES): Nc1nc(Nc2ccccc2)sc1C(=O)c1cccc(Cl)c1
InChIKey: WHKVODLAPOJCFP-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 329.81, ALogP 4.35, HBA 5, HBD 2, PSA 68.01, QED 0.7
Compound (SMILES): Nc1nc(Nc2ccccc2)sc1C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: WLADIMQEJMEUMS-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 431.36, ALogP 5.74, HBA 5, HBD 2, PSA 68.01, QED 0.41
Compound (SMILES): Nc1nc(Nc2ccccc2)sc1C(=O)c1ccc(F)cc1
InChIKey: MBWDTZNLSGZQED-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 313.36, ALogP 3.84, HBA 5, HBD 2, PSA 68.01, QED 0.72
Compound (SMILES): Nc1nc(Nc2ccccc2)sc1C(=O)c1cccc(F)c1
InChIKey: FKVUXPCXYYHCAR-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 313.36, ALogP 3.84, HBA 5, HBD 2, PSA 68.01, QED 0.72
Compound (SMILES): Nc1nc(Nc2ccccc2)sc1C(=O)c1cccc([N+](=O)[O-])c1
InChIKey: ACIOMPFLDCPKIS-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 340.36, ALogP 3.61, HBA 7, HBD 2, PSA 111.15, QED 0.42
Compound (SMILES): CCNc1nc(N)c(C(=O)c2ccccc2)s1
InChIKey: DOPTXFSKHKVWMK-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 247.32, ALogP 2.39, HBA 5, HBD 2, PSA 68.01, QED 0.81
Compound (SMILES): Nc1nc(Nc2ccc(C(F)(F)F)cc2)sc1C(=O)c1ccccc1
InChIKey: UGWSXXUCHWBRTD-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.36, ALogP 4.72, HBA 5, HBD 2, PSA 68.01, QED 0.66
Compound (SMILES): Nc1nc(Nc2ccccc2)sc1C(=O)c1cccnc1
InChIKey: LERGLIZTDGVNRO-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by fluorescence assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 296.36, ALogP 3.09, HBA 6, HBD 2, PSA 80.9, QED 0.72
Compound (SMILES): C=C(C)CNc1nc(N)c(C(=O)c2ccccc2)s1
InChIKey: FPBUEKSQSDLVFK-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 273.36, ALogP 2.94, HBA 5, HBD 2, PSA 68.01, QED 0.65
Compound (SMILES): Nc1nc(Nc2cccc(F)c2)sc1C(=O)c1ccccc1
InChIKey: CGDCHWZCEONCMK-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 313.36, ALogP 3.84, HBA 5, HBD 2, PSA 68.01, QED 0.72
Compound (SMILES): CCCNc1nc(N)c(C(=O)c2ccccc2)s1
InChIKey: HJFCSWBVMGVXBB-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 261.35, ALogP 2.78, HBA 5, HBD 2, PSA 68.01, QED 0.81
Compound (SMILES): CC(C)Nc1nc(N)c(C(=O)c2ccccc2)s1
InChIKey: WHJIFFVMTRXENN-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 261.35, ALogP 2.78, HBA 5, HBD 2, PSA 68.01, QED 0.83
Compound (SMILES): C=CCNc1nc(N)c(C(=O)c2ccc(Cl)cc2)s1
InChIKey: OXSYOKCBQRBLKB-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.78, ALogP 3.21, HBA 5, HBD 2, PSA 68.01, QED 0.66
Compound (SMILES): Nc1nc(NC2CCCCC2)sc1C(=O)c1ccccc1
InChIKey: RCCLYTUAYRTNGO-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 301.42, ALogP 3.7, HBA 5, HBD 2, PSA 68.01, QED 0.84
Compound (SMILES): C=CCNc1nc(N)c(C(=O)c2ccc(F)cc2)s1
InChIKey: IIUFWBNDVWZKRM-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 277.32, ALogP 2.69, HBA 5, HBD 2, PSA 68.01, QED 0.65
Compound (SMILES): C=CCNc1nc(N)c(C(C)=O)s1
InChIKey: ZZPFVNVICAHLKV-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 197.26, ALogP 1.53, HBA 5, HBD 2, PSA 68.01, QED 0.57
Compound (SMILES): C=CCNc1nc(N)c(C(=O)Nc2cc(C)no2)s1
InChIKey: RSTVRLVBFIBKBZ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 279.32, ALogP 1.87, HBA 7, HBD 3, PSA 106.07, QED 0.72
Compound (SMILES): C=CCNc1nc(N)c(C(=O)c2ccncc2)s1
InChIKey: JYLDWTJXERPEGH-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 260.32, ALogP 1.95, HBA 6, HBD 2, PSA 80.9, QED 0.63
Compound (SMILES): C=CCNc1nc(N)c(C(=O)C(C)(C)C)s1
InChIKey: PLQYNFCLDJYGTQ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 239.34, ALogP 2.55, HBA 5, HBD 2, PSA 68.01, QED 0.63
Compound (SMILES): C=CCNc1nc(N)c(C(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIKey: WEMUQGJPZVPURD-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 304.33, ALogP 2.46, HBA 7, HBD 2, PSA 111.15, QED 0.37
Compound (SMILES): C=CCNc1nc(N)c(C(=O)c2ccc(C)cc2)s1
InChIKey: UHCJHGGLQLTCRP-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 273.36, ALogP 2.86, HBA 5, HBD 2, PSA 68.01, QED 0.65
Compound (SMILES): C=CCNc1nc(N)c(C(=O)c2ccccn2)s1
InChIKey: UJHTWFHWKSDNFF-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 260.32, ALogP 1.95, HBA 6, HBD 2, PSA 80.9, QED 0.63
Compound (SMILES): C=CCNc1nc(N)c(C(=O)c2ccc(OC)cc2)s1
InChIKey: VGGZUNCSIPNVBQ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 289.36, ALogP 2.56, HBA 6, HBD 2, PSA 77.24, QED 0.63
Compound (SMILES): C=CCNc1nc(N)c(C(=O)c2ccc(Cl)s2)s1
InChIKey: KOFQZAVTXLVRJI-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 299.81, ALogP 3.27, HBA 6, HBD 2, PSA 68.01, QED 0.66
Compound (SMILES): C=CCNc1nc(N)c(C(=O)c2cccnc2)s1
InChIKey: QNNXJIYSLIKTDV-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 260.32, ALogP 1.95, HBA 6, HBD 2, PSA 80.9, QED 0.63
Compound (SMILES): C=CCNc1nc(N)c(C(=O)c2ccc3ccccc3c2)s1
InChIKey: NWVQKPQYUAHOFK-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 309.39, ALogP 3.71, HBA 5, HBD 2, PSA 68.01, QED 0.56
Compound (SMILES): C=CCNc1nc(N)c(C(=O)c2ccccc2)s1
InChIKey: NJWGWVLFRYCKGD-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 259.33, ALogP 2.55, HBA 5, HBD 2, PSA 68.01, QED 0.64
Compound (SMILES): C=CCNc1nc(N)c(C(=O)c2cccc([N+](=O)[O-])c2)s1
InChIKey: LDOOUPSIRAPDLT-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 304.33, ALogP 2.46, HBA 7, HBD 2, PSA 111.15, QED 0.37
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)c1cccnc1
InChIKey: ZDFKJVWFYGHALK-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by P33-radiolabeled assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 375.44, ALogP 1.74, HBA 8, HBD 3, PSA 141.06, QED 0.58
Compound (SMILES): NC(=O)c1ccc(Nc2nc(N)c(C(=O)c3cccnc3)s2)cc1
InChIKey: LWEUMOYBSFDLPX-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 339.38, ALogP 2.19, HBA 7, HBD 3, PSA 123.99, QED 0.61
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5ccno5)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: YBUMEXWMOROAKM-BXFAMHEZSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 465.55, ALogP 4.01, HBA 7, HBD 2, PSA 108.92, QED 0.51
Compound (SMILES): FCCn1ccc2ccc(-c3nnc(N4CCN5CCC4CC5)o3)cc21
InChIKey: ZRTUGMRLPXGKGZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of (+/-)[3H]-epibatidine from human alpha4beta2 nAChR transfected in HEK293 cells after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 355.42, ALogP 2.95, HBA 6, HBD 0, PSA 50.33, QED 0.72
Compound (SMILES): CN1CCC[C@H]1COC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: NWLAQVPLGMABHV-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR overexpressed in human SHEP cells after 75 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 264.28, ALogP 1.85, HBA 5, HBD 0, PSA 72.68, QED 0.47
Compound (SMILES): CN1CCC[C@H]1COC(=O)c1cccc(N)c1
InChIKey: LPUSMQXNPXCRTA-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR overexpressed in human SHEP cells after 75 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 234.3, ALogP 1.52, HBA 4, HBD 1, PSA 55.56, QED 0.64
Compound (SMILES): C#CCN(c1cnc(N(CC)CC)nc1N[C@@H](Cc1ccc(OC(=O)N2CCCC2)cc1)C(=O)O)S(=O)(=O)c1ccc(F)cc1
InChIKey: GRDNLKHOGQRLIU-SANMLTNESA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of integrin alpha5beta1 (unknown origin) binding to VCAM-1 in human THP1 cells after 30 mins by fibronectin mediated cell adhesion assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 638.72, ALogP 3.99, HBA 9, HBD 2, PSA 145.27, QED 0.26
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)c1ccccc1[N+](=O)[O-]
InChIKey: JXJHPQHLHQTQQI-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin K (unknown origin)-mediated phosphorylation of peptide substrate incubated for 15 mins prior to substrate addition measured after 90 mins by P33-radiolabeled assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 419.44, ALogP 2.26, HBA 9, HBD 3, PSA 171.31, QED 0.31
Compound (SMILES): C=CCNc1nc(N)c(C(=O)c2ccccc2)s1
InChIKey: NJWGWVLFRYCKGD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of GST-tagged CDK2/Cyclin E (unknown origin) expressed in baculovirus expression system using GST-pRb (776 to 928 residues) as substrate measured after 45 mins in presence of [gamma33P]-ATP by liquid scintillation counting method
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 259.33, ALogP 2.55, HBA 5, HBD 2, PSA 68.01, QED 0.64
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)c1cccnc1
InChIKey: ZDFKJVWFYGHALK-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 375.44, ALogP 1.74, HBA 8, HBD 3, PSA 141.06, QED 0.58
Compound (SMILES): FCCn1ccc2ccc(-c3nnc(N4CCN5CCC4CC5)o3)cc21
InChIKey: ZRTUGMRLPXGKGZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of (+/-)[3H]-epibatidine from human alpha3beta4 nAChR transfected in HEK293 cells after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 355.42, ALogP 2.95, HBA 6, HBD 0, PSA 50.33, QED 0.72
Compound (SMILES): CN1CCC[C@H]1COC(=O)c1ccc(Cl)cc1
InChIKey: SITVIGRZUIUBEV-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR overexpressed in human SHEP cells after 75 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 253.73, ALogP 2.59, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CN1CCC[C@H]1COC(=O)c1ccc(Cl)nc1
InChIKey: BGFXQHQMJCEQEA-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR overexpressed in human SHEP cells after 75 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 254.72, ALogP 1.99, HBA 4, HBD 0, PSA 42.43, QED 0.61
Compound (SMILES): CN1CCC[C@H]1COC(=O)c1cnc2ccccc2c1
InChIKey: TYTHSTLCRVNEAN-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR overexpressed in human SHEP cells after 75 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 270.33, ALogP 2.49, HBA 4, HBD 0, PSA 42.43, QED 0.8
Compound (SMILES): CN1CCC[C@H]1COC(=O)c1ccc(OCc2ccccc2)cc1
InChIKey: CSWXXYOKFXHTOD-SFHVURJKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR overexpressed in human SHEP cells after 75 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 325.41, ALogP 3.52, HBA 4, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): CN1CCC[C@H]1COC(=O)c1ccc(OCc2ccccc2)nc1
InChIKey: PKQIBCQLDRUHEO-KRWDZBQOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR overexpressed in human SHEP cells after 75 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 326.4, ALogP 2.91, HBA 5, HBD 0, PSA 51.66, QED 0.76
Compound (SMILES): CN1CCC[C@H]1COC(=O)c1ccccc1
InChIKey: PXVQMUATEFMGFD-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR overexpressed in human SHEP cells after 75 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 219.28, ALogP 1.94, HBA 3, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): CN1CCC[C@H]1COC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: NWLAQVPLGMABHV-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR overexpressed in human SHEP cells after 75 mins by liquid scintillation spectrometric analysis
Measurement: IC50 = 1611 nM (pChEMBL 5.789999961853027)
Descriptors: MW 264.28, ALogP 1.85, HBA 5, HBD 0, PSA 72.68, QED 0.47
Compound (SMILES): CN1CCC[C@H]1COC(=O)c1cccc(N)c1
InChIKey: LPUSMQXNPXCRTA-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at (alpha4beta2)2alpha4 nAChR (unknown origin) expressed in Xenopus oocytes assessed as inhibition of acetylcholine-induced current after 2 mins by two-electrode voltage clamp assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 234.3, ALogP 1.52, HBA 4, HBD 1, PSA 55.56, QED 0.64
Compound (SMILES): CN1CCC[C@H]1COC(=O)c1ccc(Br)cc1
InChIKey: SFSMPEDWDOLQDX-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR overexpressed in human SHEP cells after 75 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 298.18, ALogP 2.7, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): C#CCN(c1cnc(N(CC)CC)nc1N[C@@H](Cc1ccc(OC(=O)N2CCCC2)cc1)C(=O)O)S(=O)(=O)c1ccc(F)cc1
InChIKey: GRDNLKHOGQRLIU-SANMLTNESA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alphaVbeta1 (unknown origin) binding to mouse OPN-HIS after 30 mins by fibronectin mediated cell adhesion assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 638.72, ALogP 3.99, HBA 9, HBD 2, PSA 145.27, QED 0.26
Compound (SMILES): Cc1ccc(-c2nc(N)c3cc(Cc4ccccc4)sc3n2)o1
InChIKey: LMPCWHWIGICQCW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human adenosine A1 receptor
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 321.4, ALogP 4.43, HBA 5, HBD 1, PSA 64.94, QED 0.61
Compound (SMILES): CC(C)N(CCOC(=O)C(O)(c1ccccc1)c1ccccc1)C(C)C
InChIKey: NHFIEMNGVIAFJO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H] N-methylscopolamine from human muscarinic M1 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis
Measurement: Ki = 971 nM (pChEMBL 6.010000228881836)
Descriptors: MW 355.48, ALogP 3.58, HBA 4, HBD 1, PSA 49.77, QED 0.74
Compound (SMILES): CCN(CC)CCOC(=O)c1ccccc1Sc1ccc(Cl)cc1
InChIKey: UNOFGQWDNLJPIO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H] N-methylscopolamine from human muscarinic M2 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis
Measurement: Ki = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 363.91, ALogP 4.99, HBA 4, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): CCN(CC)CCOC(=O)C(O)(c1cccs1)C1CCCCC1
InChIKey: IEENUMOCDKBVGC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H] N-methylscopolamine from human muscarinic M2 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis
Measurement: Ki = 7.93 nM (pChEMBL 8.100000381469727)
Descriptors: MW 339.5, ALogP 3.4, HBA 5, HBD 1, PSA 49.77, QED 0.74
Compound (SMILES): CN1CCC(OC(=O)C(CO)c2cccc(C(F)(F)F)c2)CC1
InChIKey: WUBQAMJWWIKNOF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H] N-methylscopolamine from human muscarinic M2 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis
Measurement: Ki = 30.8 nM (pChEMBL 7.510000228881836)
Descriptors: MW 331.33, ALogP 2.42, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CCN(CC)CCOC(=O)C(c1ccccc1)C1(O)CCCCC1
InChIKey: KTWQAWSQSOISLN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H] N-methylscopolamine from human muscarinic M2 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis
Measurement: Ki = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 333.47, ALogP 3.35, HBA 4, HBD 1, PSA 49.77, QED 0.74
Compound (SMILES): CC[N+](CC)(CC)CCOC(=O)C(c1ccccc1)c1ccccc1.[I-]
InChIKey: QBMKZMQZHBIKTJ-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H] N-methylscopolamine from human muscarinic M1 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis
Measurement: Ki = 5.75 nM (pChEMBL 8.239999771118164)
Descriptors: MW 340.49, ALogP 4.24, HBA 2, HBD 0, PSA 26.3, QED 0.5
Compound (SMILES): C[N+](C)(C)CCOC(=O)C(c1ccccc1)c1ccccc1.[Br-]
InChIKey: ILFQGJPUOKTJFS-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H] N-methylscopolamine from human muscarinic M2 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis
Measurement: Ki = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 298.41, ALogP 3.07, HBA 2, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): CC[N+](C)(CC)CCOC(=O)C(c1ccccc1)c1ccccc1.[Br-]
InChIKey: WMUOPJLADBOCIX-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H] N-methylscopolamine from human muscarinic M1 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis
Measurement: Ki = 5.78 nM (pChEMBL 8.239999771118164)
Descriptors: MW 326.46, ALogP 3.85, HBA 2, HBD 0, PSA 26.3, QED 0.54
Compound (SMILES): CCN(CC)CCSC(=O)C(O)(c1ccccc1)c1ccccc1
InChIKey: BEJYISOPDBBZRK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H] N-methylscopolamine from human muscarinic M1 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis
Measurement: Ki = 1.29 nM (pChEMBL 8.890000343322754)
Descriptors: MW 343.49, ALogP 3.52, HBA 4, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1c(C)cccc1C
InChIKey: MDXUMQALCQXJNR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H] N-methylscopolamine from human muscarinic M1 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 355.48, ALogP 3.42, HBA 4, HBD 1, PSA 49.77, QED 0.74
Compound (SMILES): CC[C@H](C)C(C(=O)OCCCN(CC)CC)c1ccccc1
InChIKey: YHOBTARVXRPKOX-ATNAJCNCSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H] N-methylscopolamine from human muscarinic M1 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 305.46, ALogP 4.09, HBA 3, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): COc1ccc2[nH]cc(C3CCN(CCCN4C(=O)CC(c5c[nH]c6ccccc56)C4=O)CC3)c2c1
InChIKey: ZYUVIRYBRCERLS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human dopamine D2L receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 484.6, ALogP 4.77, HBA 4, HBD 2, PSA 81.43, QED 0.37
Compound (SMILES): O=C1CC(c2c[nH]c3ccccc23)C(=O)N1CCN1CCC(c2c[nH]c3ccc(F)cc23)CC1
InChIKey: XKHPZYLJQATCTJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human dopamine D2L receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 458.54, ALogP 4.51, HBA 3, HBD 2, PSA 72.2, QED 0.43
Compound (SMILES): C=CCN(C)CCCC1=C2CC[C@H]([C@H](C)CCCC(C)C)[C@@]2(C)CCC1
InChIKey: YSLAAIXQSARYGU-GZGNHOFSSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: Q96WJ0
Assay: Inhibition of Pneumocystis carinii lanosterol synthase expressed in Saccharomyces cerevisiae SMY8[pBJ4.21] using [14C]-(3S)-2,3-oxidosqualene as substrate
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 359.64, ALogP 7.24, HBA 1, HBD 0, PSA 3.24, QED 0.35
Compound (SMILES): CNCCCC1=C2CC[C@H]([C@H](C)CCCC(C)C)[C@@]2(C)CCC1
InChIKey: KGRJBTJFGAOBRY-SYYKKAFVSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: Q96WJ0
Assay: Inhibition of Pneumocystis carinii lanosterol synthase expressed in Saccharomyces cerevisiae SMY8[pBJ4.21] using [14C]-(3S)-2,3-oxidosqualene as substrate
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 319.58, ALogP 6.35, HBA 1, HBD 1, PSA 12.03, QED 0.39
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CCC2=C(CCCN(C)C)CCC[C@@]21C
InChIKey: MYWUKPIEIKSJKB-KJXAQDMKSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: Q96WJ0
Assay: Inhibition of Pneumocystis carinii lanosterol synthase expressed in Saccharomyces cerevisiae SMY8[pBJ4.21] using [14C]-(3S)-2,3-oxidosqualene as substrate
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 333.6, ALogP 6.69, HBA 1, HBD 0, PSA 3.24, QED 0.42
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CCC2=C(CCCN3CCCCC3)CCC[C@@]21C
InChIKey: XNENHSJMFMMYLB-QIGHUWCUSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: Q96WJ0
Assay: Inhibition of Pneumocystis carinii lanosterol synthase expressed in Saccharomyces cerevisiae SMY8[pBJ4.21] using [14C]-(3S)-2,3-oxidosqualene as substrate
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 373.67, ALogP 7.61, HBA 1, HBD 0, PSA 3.24, QED 0.38
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CCC2=C(CCC[n+]3ccccc3)CCC[C@@]21C.[Br-]
InChIKey: MOOOPJGXQHTKAZ-IGFOVWFVSA-M
Target: Lanosterol synthase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: Q96WJ0
Assay: Inhibition of Pneumocystis carinii lanosterol synthase expressed in Saccharomyces cerevisiae SMY8[pBJ4.21] using [14C]-(3S)-2,3-oxidosqualene as substrate
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 368.63, ALogP 7.11, HBA 0, HBD 0, PSA 3.88, QED 0.32
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CCC2=C(CCC[N+](C)(C)[O-])CCC[C@@]21C
InChIKey: AAPCFZNITYDUBV-KJXAQDMKSA-N
Target: Lanosterol synthase ERG7 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P38604
Assay: Inhibition of wild type yeast lanosterol synthase expressed in Saccharomyces cerevisiae SMY8[pSM61.21] using [14C]-(3S)-2,3-oxidosqualene as substrate
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 349.6, ALogP 6.7, HBA 1, HBD 0, PSA 23.06, QED 0.26
Compound (SMILES): O=C1CC(c2c[nH]c3ccccc23)C(=O)N1CCCCN1CCC(c2c[nH]c3ccc(F)cc23)CC1
InChIKey: MGSKAXDKJKXHKT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 486.59, ALogP 5.29, HBA 3, HBD 2, PSA 72.2, QED 0.28
Compound (SMILES): COc1ccc2[nH]cc(C3CCN(CCCCN4C(=O)CC(c5c[nH]c6ccccc56)C4=O)CC3)c2c1
InChIKey: WWVWWIXBKONYMX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 498.63, ALogP 5.16, HBA 4, HBD 2, PSA 81.43, QED 0.26
Compound (SMILES): O=C(CN1CCN(c2ccc(F)cn2)CC1)Nc1nc2c(s1)CCCC2
InChIKey: ORQHHLPTMSGMQT-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PCB7
Assay: Affinity Biochemical interaction: (cell-free ACS assay) EUB0002574a SLC27A1
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 375.47, ALogP 2.32, HBA 6, HBD 1, PSA 61.36, QED 0.89
Compound (SMILES): COC(=S)NC[C@H]1CN(c2ccc(N3CCNN(C(=O)CO)CC3)c(F)c2)C(=O)O1
InChIKey: CVDJQEZVCYECCM-ZDUSSCGKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 assessed as tolbutamide hydroxylation after 20 mins by LC/MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 441.49, ALogP -0.18, HBA 8, HBD 3, PSA 106.61, QED 0.54
Compound (SMILES): COC(=S)NC[C@H]1CN(c2cc(F)c(N3CCNN(C(=O)CO)CC3)c(F)c2)C(=O)O1
InChIKey: RWLTWYHWMURBOO-LBPRGKRZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 assessed as tolbutamide hydroxylation after 20 mins by LC/MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 459.48, ALogP -0.04, HBA 8, HBD 3, PSA 106.61, QED 0.52
Compound (SMILES): C[C@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)C(=O)NO
InChIKey: FQYBTYFKOHPWQT-JTSKRJEESA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Binding affinity to Escherichia coli LpxC assessed as dissociation constant by SPR analysis
Measurement: Kd = 0.739 nM (pChEMBL 9.130000114440918)
Descriptors: MW 437.5, ALogP 0.9, HBA 6, HBD 4, PSA 111.13, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1
InChIKey: VOULHARHCIQTLL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 440.09, ALogP 3.75, HBA 4, HBD 1, PSA 97.54, QED 0.44
Compound (SMILES): O=C(O)c1ccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1
InChIKey: ISKWQHYKQGPESR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydrase assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 405.02, ALogP 4.8, HBA 3, HBD 1, PSA 74.68, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1
InChIKey: TYCSMGJLSZYOCY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 361.33, ALogP 1.04, HBA 6, HBD 1, PSA 140.68, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1
InChIKey: ODIGCXXQQQBPBI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydrase assay
Measurement: Ki = 8654 nM (pChEMBL 5.059999942779541)
Descriptors: MW 347.31, ALogP 1.04, HBA 6, HBD 1, PSA 140.68, QED 0.5
Compound (SMILES): O=C(O)c1ccc(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1
InChIKey: MRRDXZGCMXRGFR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydrase assay
Measurement: Ki = 39.9 nM (pChEMBL 7.400000095367432)
Descriptors: MW 312.24, ALogP 2.09, HBA 5, HBD 1, PSA 117.82, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(CN2C(=O)c3nccnc3C2=O)cc1
InChIKey: RDIYOFSCIVXRIX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydrase assay
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 318.31, ALogP -0.08, HBA 6, HBD 1, PSA 123.32, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3nccnc3C2=O)cc1
InChIKey: WFYXAVWBBGFCFS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 304.29, ALogP -0.08, HBA 6, HBD 1, PSA 123.32, QED 0.77
Compound (SMILES): O=C(O)c1ccc(N2C(=O)c3nccnc3C2=O)cc1
InChIKey: XDAJHYFGFMWBOF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 269.22, ALogP 0.98, HBA 5, HBD 1, PSA 100.46, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccc(CN2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIKey: CNFAHVNPEUHGNP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydrase assay
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 366.4, ALogP 2.28, HBA 4, HBD 1, PSA 97.54, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIKey: MZZZNXUNTMXPRZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 352.37, ALogP 2.29, HBA 4, HBD 1, PSA 97.54, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(CN2C(=O)CCC2=O)cc1
InChIKey: AYNHSSHRIRNWEB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydrase assay
Measurement: Ki = 29.3 nM (pChEMBL 7.53000020980835)
Descriptors: MW 268.29, ALogP -0.02, HBA 4, HBD 1, PSA 97.54, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)CCC2=O)cc1
InChIKey: CXYJOKAZIWXRHN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 35.7 nM (pChEMBL 7.449999809265137)
Descriptors: MW 254.27, ALogP -0.01, HBA 4, HBD 1, PSA 97.54, QED 0.75
Compound (SMILES): O=C(O)c1ccc(N2C(=O)CCC2=O)cc1
InChIKey: ZFHIOWPHEFPSPA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydrase assay
Measurement: Ki = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 219.2, ALogP 1.04, HBA 3, HBD 1, PSA 74.68, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1
InChIKey: DHQMCIMTRYMGID-BETUJISGSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydrase assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 320.37, ALogP 0.79, HBA 4, HBD 1, PSA 97.54, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1
InChIKey: YPFHKBFGEADHCD-TXEJJXNPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 31.2 nM (pChEMBL 7.510000228881836)
Descriptors: MW 306.34, ALogP 0.79, HBA 4, HBD 1, PSA 97.54, QED 0.64
Compound (SMILES): O=C(O)c1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1
InChIKey: XELUDRMLYBRSSE-TXEJJXNPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 29.6 nM (pChEMBL 7.53000020980835)
Descriptors: MW 271.27, ALogP 1.84, HBA 3, HBD 1, PSA 74.68, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1
InChIKey: RSINXGPYLWVADR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 31.2 nM (pChEMBL 7.510000228881836)
Descriptors: MW 316.34, ALogP 1.13, HBA 4, HBD 1, PSA 97.54, QED 0.86
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(Cc1ccc(S(N)(=O)=O)cc1)C2=O
InChIKey: OIRLQQUZMRVLNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydrase assay
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 330.37, ALogP 1.44, HBA 4, HBD 1, PSA 97.54, QED 0.86
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(c1ccc(S(N)(=O)=O)cc1)C2=O
InChIKey: KQTVCJUOCVKUGE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 316.34, ALogP 1.44, HBA 4, HBD 1, PSA 97.54, QED 0.85
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(c1ccc(C(=O)O)cc1)C2=O
InChIKey: HENFOGMTHOCWFJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydrase assay
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 281.27, ALogP 2.49, HBA 3, HBD 1, PSA 74.68, QED 0.86
Compound (SMILES): CC(C)(C)c1ccc2c(c1)C(=O)N(Cc1ccc(S(N)(=O)=O)cc1)C2=O
InChIKey: KZMYUJCSCDCHAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydrase assay
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 372.45, ALogP 2.43, HBA 4, HBD 1, PSA 97.54, QED 0.84
Compound (SMILES): CC(C)(C)c1ccc2c(c1)C(=O)N(c1ccc(S(N)(=O)=O)cc1)C2=O
InChIKey: ARZLYRMAMRPNLV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 358.42, ALogP 2.43, HBA 4, HBD 1, PSA 97.54, QED 0.83
Compound (SMILES): CC(C)(C)c1ccc2c(c1)C(=O)N(c1ccc(C(=O)O)cc1)C2=O
InChIKey: QIZDHZMUNRZKRJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydrase assay
Measurement: Ki = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 323.35, ALogP 3.48, HBA 3, HBD 1, PSA 74.68, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1
InChIKey: LQCOMFWTPKKPBD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 385.23, ALogP 2.44, HBA 4, HBD 1, PSA 97.54, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1
InChIKey: OFKBAUDTUFJYFH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydrase assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 371.2, ALogP 2.44, HBA 4, HBD 1, PSA 97.54, QED 0.82
Compound (SMILES): O=C(O)c1ccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1
InChIKey: YNOBZDKRXIQORN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 336.13, ALogP 3.49, HBA 3, HBD 1, PSA 74.68, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(CN2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1
InChIKey: QANGVWSVBMPVJM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 454.12, ALogP 3.74, HBA 4, HBD 1, PSA 97.54, QED 0.43
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)c1ccccc1[N+](=O)[O-]
InChIKey: JXJHPQHLHQTQQI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H (unknown origin)-mediated phosphorylation of peptide substrate incubated for 15 mins prior to substrate addition measured after 90 mins by P33-radiolabeled assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 419.44, ALogP 2.26, HBA 9, HBD 3, PSA 171.31, QED 0.31
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)c1cccnc1
InChIKey: ZDFKJVWFYGHALK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of GST-tagged CDK2/Cyclin E (unknown origin) expressed in baculovirus expression system using GST-pRb (776 to 928 residues) as substrate measured after 45 mins in presence of [gamma33P]-ATP by liquid scintillation counting method
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 375.44, ALogP 1.74, HBA 8, HBD 3, PSA 141.06, QED 0.58
Compound (SMILES): O=C(Nc1nc2ccccc2c(=O)s1)c1ccc(C(=O)N2CCN(Cc3ccccc3Cl)CC2)cc1
InChIKey: FKFAEINWPLXTOI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells after 75 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 519.03, ALogP 4.52, HBA 6, HBD 1, PSA 82.61, QED 0.42
Compound (SMILES): O=C(Nc1nc2ccccc2c(=O)s1)c1ccc(C(=O)N2CCN(Cc3cccc(Cl)c3)CC2)cc1
InChIKey: LGQDUKMTNABYGE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells after 75 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 519.03, ALogP 4.52, HBA 6, HBD 1, PSA 82.61, QED 0.42
Compound (SMILES): O=C(Nc1nc2ccccc2c(=O)s1)c1ccc(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)cc1
InChIKey: YLBAKLXUDHUWLV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells after 75 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 519.03, ALogP 4.52, HBA 6, HBD 1, PSA 82.61, QED 0.42
Compound (SMILES): CN(C(=O)CCCc1ccccc1)c1nc2ccccc2c(=O)s1
InChIKey: OJASKMBVLDNDMH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells after 75 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 338.43, ALogP 3.64, HBA 4, HBD 0, PSA 50.27, QED 0.71
Compound (SMILES): O=C(CCc1ccccc1)Nc1nc2ccccc2c(=O)s1
InChIKey: KLNYLDYPZCWDDA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 310.38, ALogP 3.23, HBA 4, HBD 1, PSA 59.06, QED 0.8
Compound (SMILES): COc1cccc(CCC(=O)Nc2nc3ccccc3c(=O)s2)c1
InChIKey: YPRGLOMMHZBVJQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 340.4, ALogP 3.24, HBA 5, HBD 1, PSA 68.29, QED 0.77