lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1cc2c3cc(-n4ccc(C=O)c4)c(Cl)cc3nc(O)n2n1
InChIKey: UCGBZKPRROONQH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition by displacing [3H]-Glycine of N-methyl-D-aspartate glutamate receptor 1 in rat cortical membranes
Measurement: Ki = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 384.78, ALogP 3.02, HBA 8, HBD 1, PSA 98.72, QED 0.43
Compound (SMILES): O=Cc1ccn(-c2cc3c(cc2Cl)nc(O)n2nc(C(=O)O)cc32)c1
InChIKey: IPDQBXQCJNLMHR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition by displacing [3H]-Glycine of N-methyl-D-aspartate glutamate receptor 1 in rat cortical membranes
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 356.73, ALogP 2.54, HBA 7, HBD 2, PSA 109.72, QED 0.55
Compound (SMILES): CCCn1c(=O)[nH]c2[nH]c(-c3ccc(S(=O)(=O)Oc4ccc([N+](=O)[O-])cc4)cc3)nc2c1=O
InChIKey: GRIXSFHJKXADFX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]-CCPA from adenosine A1 receptor of rat brain cortical membrane preparations
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 471.45, ALogP 2.17, HBA 9, HBD 2, PSA 170.05, QED 0.23
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(S(=O)(=O)Oc4ccc([N+](=O)[O-])cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: TUIFLQWBKZZQQW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]-CCPA from adenosine A1 receptor of rat brain cortical membrane preparations
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 513.53, ALogP 3.05, HBA 10, HBD 1, PSA 159.19, QED 0.2
Compound (SMILES): CCCOC(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NCCN1CCOCC1
InChIKey: QUSCBNSWNRTFJQ-QXSWOPKKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey renin in vitro.
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 772.91, ALogP 0.74, HBA 10, HBD 4, PSA 184.71, QED 0.11
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(C2CCCO2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: YKOGGKVKSNWIHK-MBDJBHLASA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human stromelysin-1 (Matrix metalloprotease-3)
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 488.67, ALogP 4.64, HBA 4, HBD 3, PSA 104.73, QED 0.38
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccccc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: NBOQQJXCMRBQCH-HSALFYBXSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human stromelysin-1 (Matrix metalloprotease-3)
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 418.58, ALogP 3.79, HBA 3, HBD 3, PSA 95.5, QED 0.48
Compound (SMILES): O=C(NCCCCn1ccnc1)c1ccc(Cl)s1
InChIKey: DGUGIFZWNVGLJZ-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Inhibition of thromboxane formation at a concentration of 10e -6 M.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 283.78, ALogP 2.81, HBA 4, HBD 1, PSA 46.92, QED 0.83
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccc(Br)cc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: VFGGQXYFBRUJJO-RMTZWNOUSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human stromelysin-1 (Matrix metalloprotease-3)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 573.57, ALogP 6.22, HBA 3, HBD 3, PSA 95.5, QED 0.27
Compound (SMILES): C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O)CCCN1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O.[Br-].[Br-]
InChIKey: VCPLXMRYPVLHNN-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Effective concentration required to inhibit dissociation of [3H]NMS from porcine heart ventricles muscarinic acetylcholine receptor M2.
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 805.08, ALogP 7.26, HBA 4, HBD 0, PSA 74.76, QED 0.07
Compound (SMILES): CCCCn1c(=O)[nH]c2[nH]c(-c3ccc(S(=O)(=O)Oc4cccc([N+](=O)[O-])c4)cc3)nc2c1=O
InChIKey: HDFLFLJPFXERPF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]-CCPA from adenosine A1 receptor of rat brain cortical membrane preparations
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 485.48, ALogP 2.56, HBA 9, HBD 2, PSA 170.05, QED 0.22
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(-c2cccc(F)c2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: ZFVODTPAFVMUMK-RMTZWNOUSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human stromelysin-1 (Matrix metalloprotease-3)
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 512.67, ALogP 5.6, HBA 3, HBD 3, PSA 95.5, QED 0.33
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(CCC)cc1)C(=O)N[C@H](C(=O)Nc1ccncc1)C(C)(C)C)C(=O)O
InChIKey: YQJZTTJHPABLHV-CMTIAEDTSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human stromelysin-1 (Matrix metalloprotease-3)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 523.72, ALogP 6.03, HBA 4, HBD 3, PSA 108.39, QED 0.26
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: NCWXRZLEODZYTE-YKILCQELSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human stromelysin-1 (Matrix metalloprotease-3)
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 570.77, ALogP 7.13, HBA 3, HBD 3, PSA 95.5, QED 0.19
Compound (SMILES): O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1
InChIKey: DKGZKTPJOSAWFA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in rat brain membrane using [3H]8-OH-DPAT as a selective ligand.
Measurement: IC50 = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 395.48, ALogP 3.22, HBA 4, HBD 1, PSA 52.65, QED 0.76
Compound (SMILES): O=C(O)c1ccc(OCCn2ccnc2)cc1
InChIKey: XQGZSYKGWHUSDH-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Compound was tested for inhibitory activity against thromboxane synthetase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 232.24, ALogP 1.66, HBA 4, HBD 1, PSA 64.35, QED 0.85
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(CCC[N+](C)(C)CCCCCC[N+](C)(C)CC(C)(C)CN1C(=O)c3ccccc3C1=O)C2=O.[Br-].[Br-]
InChIKey: TXDSVLKDLCIXPJ-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Effective concentration required to inhibit dissociation of [3H]NMS from porcine heart ventricles muscarinic acetylcholine receptor M2.
Measurement: EC50 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 590.81, ALogP 5.02, HBA 4, HBD 0, PSA 74.76, QED 0.17
Compound (SMILES): CC(CCNC(=O)c1ccc(Cl)nc1)n1ccnc1
InChIKey: YRSPLLLDGFHGKM-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Inhibition of thromboxane formation at a concentration of 10e -6 M.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 278.74, ALogP 2.31, HBA 4, HBD 1, PSA 59.81, QED 0.85
Compound (SMILES): O=C(O)c1cc2c3ccc(Cl)cc3nc(O)n2n1
InChIKey: NITFNWKNXPEUTQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Displacement of [3H]glycine from N-methyl-D-aspartate glutamate receptor 1 in rat cortical membranes
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 263.64, ALogP 1.94, HBA 5, HBD 2, PSA 87.72, QED 0.7
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccc(F)c(Cl)c2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: DKCIEOMWEADZSJ-MVERNJQCSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human stromelysin-1 (Matrix metalloprotease-3)
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 547.11, ALogP 6.25, HBA 3, HBD 3, PSA 95.5, QED 0.28
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccc(C(=O)N(C)C)cc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: MGIJXUJXJHNWQP-OZNIXHKMSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human stromelysin-1 (Matrix metalloprotease-3)
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 565.76, ALogP 5.16, HBA 4, HBD 3, PSA 115.81, QED 0.29
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccc(C(=O)NC)cc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: DZJGNVNCJWKZRX-KWXIBIRDSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human stromelysin-1 (Matrix metalloprotease-3)
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 551.73, ALogP 4.82, HBA 4, HBD 4, PSA 124.6, QED 0.27
Compound (SMILES): CCOC(=O)c1cc2c3ccccc3nc(O)n2n1
InChIKey: FBJYBPMTLRBZRC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 315 nM (pChEMBL 6.5)
Descriptors: MW 257.25, ALogP 1.76, HBA 6, HBD 1, PSA 76.72, QED 0.71
Compound (SMILES): O=C(O)c1cc2c3ccccc3nc(O)n2n1
InChIKey: ZGHSPCCBCXPOFH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Displacement of [3H]glycine from N-methyl-D-aspartate glutamate receptor 1 in rat cortical membranes
Measurement: Ki = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 229.19, ALogP 1.29, HBA 5, HBD 2, PSA 87.72, QED 0.66
Compound (SMILES): C#CCN(C)C(C)Cc1ccccc1
InChIKey: MEZLKOACVSPNER-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 187.29, ALogP 2.18, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): O=C(O)c1cc2c3cc([N+](=O)[O-])c(Cl)cc3nc(O)n2n1
InChIKey: VKBISNSTFKKQIT-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Percent Inhibition by displacing [3H]glycine of N-methyl-D-aspartate glutamate receptor 1 in rat cortical membranes
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 308.64, ALogP 1.85, HBA 7, HBD 2, PSA 130.86, QED 0.55
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)OCC(F)(F)F
InChIKey: OLVKUCXGMNZXGZ-JXSHCWFBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey renin in vitro.
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 694.81, ALogP 2.01, HBA 8, HBD 5, PSA 166.53, QED 0.15
Compound (SMILES): C=CCSC(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCCN1CCOCC1
InChIKey: DORMUSOHCBZVOD-CNUSUHBYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey renin in vitro.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 753, ALogP 0.78, HBA 10, HBD 5, PSA 178.64, QED 0.09
Compound (SMILES): CCCOC(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(F)(F)C(=O)NCCN1CCOCC1
InChIKey: DWJLWZMNUKFHOF-IKFRDQNWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey renin in vitro.
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 774.93, ALogP 0.53, HBA 10, HBD 5, PSA 187.87, QED 0.12
Compound (SMILES): N=C(N)NCCC[C@H](NCc1ccccc1)C(N)=O
InChIKey: MTAWEEYSKANUOL-NSHDSACASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 1 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 263.35, ALogP -0.11, HBA 3, HBD 5, PSA 117.02, QED 0.26
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC
InChIKey: BGRJTUBHPOOWDU-NSHDSACASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro ability to inhibit the binding of [3H]spiperone to dopamine receptor D2 in rat striatal membranes.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 341.43, ALogP 0.56, HBA 5, HBD 2, PSA 101.73, QED 0.79
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC
InChIKey: WAOQONBSWFLFPE-VIFPVBQESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of 0.1 nM of [125I]- (S)-N-(1-Ethyl-pyrrolidin-2-ylmethyl)-5-iodo-2-methoxy-benzamide binding in striatal homogenates of rat brain
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 347.24, ALogP 2.92, HBA 4, HBD 2, PSA 61.8, QED 0.86
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(O)cccc1OC
InChIKey: MVWKVVFFVMXULU-NSHDSACASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory constant against binding of [125I]- IBZM to rat striatal membrane
Measurement: Ki = 31.1 nM (pChEMBL 7.510000228881836)
Descriptors: MW 278.35, ALogP 1.61, HBA 4, HBD 2, PSA 61.8, QED 0.86
Compound (SMILES): CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1O
InChIKey: AADCDMQTJNYOSS-LBPRGKRZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 340.85, ALogP 2.83, HBA 4, HBD 2, PSA 61.8, QED 0.84
Compound (SMILES): CC(C)OC(=O)C(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)OC(C)C
InChIKey: SXNCVBDHXJTVDZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against protein tyrosine phosphatase 1B (PTP1B) was determined in fluorescein diphosphate (FDP) assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 628.44, ALogP 4.82, HBA 6, HBD 4, PSA 167.66, QED 0.11
Compound (SMILES): O=C(OCc1ccccc1)C(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)OCc1ccccc1
InChIKey: SWCQFYUCSUACPW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B (1 to 321 residues) expressed in Escherichia coli using FDP as substrate
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 724.53, ALogP 6.4, HBA 6, HBD 4, PSA 167.66, QED 0.05
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
InChIKey: ZJDRDAKKIABCDV-JZYZJWFTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey renin
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 676.88, ALogP 1.44, HBA 8, HBD 6, PSA 185.98, QED 0.15
Compound (SMILES): N=C(N)NCCC[C@@H](NCc1c[nH]c2ccccc12)C(N)=O
InChIKey: FFEMNDCABCQPCS-CYBMUJFWSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 1 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 302.38, ALogP 0.37, HBA 3, HBD 6, PSA 132.81, QED 0.24
Compound (SMILES): N=C(N)NCCC[C@H](NCc1ccc2ccccc2c1)C(N)=O
InChIKey: QJRKIFLIXUVHJC-HNNXBMFYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 1 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 313.41, ALogP 1.05, HBA 3, HBD 5, PSA 117.02, QED 0.28
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(c2nnn[nH]2)n2nnc3ccccc32)cc1
InChIKey: NFYJBAFWWYMJRQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against protein tyrosine phosphatase 1B (PTP1B) was determined in fluorescein diphosphate (FDP) assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 641.42, ALogP 3.63, HBA 8, HBD 5, PSA 200.23, QED 0.11
Compound (SMILES): CCN1CCCC1CNC(=O)c1c(OC)ccc(I)c1O
InChIKey: CANPFCFJURGKAX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity constant of compound was evaluated in rat striatum tissue preparation.
Measurement: Kd = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 404.25, ALogP 2.22, HBA 4, HBD 2, PSA 61.8, QED 0.74
Compound (SMILES): C=CCSC(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: ZPQDRLPJUKSWIJ-GDZMZIAQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey renin in vitro.
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 668.92, ALogP 2.35, HBA 8, HBD 5, PSA 157.3, QED 0.12
Compound (SMILES): CCSC(NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: XQLQNLOPRYSJBA-JXSHCWFBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey renin in vitro.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 607.86, ALogP 4.54, HBA 7, HBD 5, PSA 136.99, QED 0.18
Compound (SMILES): COc1ccc(CN[C@@H](CCCN=C(N)N)C(N)=O)c(Cl)c1OC
InChIKey: GBZCHLZTBXEEFI-JTQLQIEISA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 1 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 357.84, ALogP 0.35, HBA 5, HBD 4, PSA 137.98, QED 0.27
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(I)c1O
InChIKey: CANPFCFJURGKAX-JTQLQIEISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vivo inhibitory activity against dopamine (D2) receptor in rat caudate-putamen tissue
Measurement: IC50 = 1.71 nM (pChEMBL 8.770000457763672)
Descriptors: MW 404.25, ALogP 2.22, HBA 4, HBD 2, PSA 61.8, QED 0.74
Compound (SMILES): CN1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O
InChIKey: QHJLPOSPWKZACG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Evaluated in vivo for the affinity towards Dopamine receptor D2 of rat striatal tissue
Measurement: Kd = 0.097 nM (pChEMBL 10.010000228881836)
Descriptors: MW 409.51, ALogP 3.56, HBA 4, HBD 0, PSA 43.86, QED 0.68
Compound (SMILES): NC1(C(=O)O)CCc2ccccc2C1
InChIKey: CDULPPOISZOUTK-UHFFFAOYSA-N
Target: Large neutral amino acids transporter small subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63016
Assay: Inhibition of LAT1-mediated L-[14C]leucine uptake in Sprague-Dawley rat brain by duel-labeled liquid scintillation counting
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 191.23, ALogP 0.96, HBA 2, HBD 2, PSA 63.32, QED 0.69
Compound (SMILES): NC(=O)NO
InChIKey: VSNHCAURESNICA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 76.05, ALogP -0.96, HBA 2, HBD 3, PSA 75.35, QED 0.26
Compound (SMILES): Cn1c(=O)c2nc(-c3ccc(S(=O)(=O)Oc4cccc([N+](=O)[O-])c4)cc3)[nH]c2n(C)c1=O
InChIKey: XPJKLKANDREIGX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]-CCPA from adenosine A1 receptor of rat brain cortical membrane preparations
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 457.42, ALogP 1.3, HBA 10, HBD 1, PSA 159.19, QED 0.27
Compound (SMILES): CCSC(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: KJPRBAWNGKPDKH-YYSMLTSASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory concentration against renin monkey plasma
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 656.91, ALogP 2.18, HBA 8, HBD 5, PSA 157.3, QED 0.16
Compound (SMILES): C#CCOC(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: BQQOAUJVYWQLRX-GDZMZIAQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey renin in vitro.
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 650.84, ALogP 1.08, HBA 8, HBD 5, PSA 166.53, QED 0.12
Compound (SMILES): C=CCN(C)C(NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: QDRODJQHFZKMRP-HFXSEVENSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey renin in vitro.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 616.84, ALogP 3.91, HBA 7, HBD 5, PSA 140.23, QED 0.14
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: HCAWPGARWVBULJ-IAGOWNOFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards cannabinoid receptor 1 in rat forebrain membranes.
Measurement: Ki = 703 nM (pChEMBL 6.150000095367432)
Descriptors: MW 314.47, ALogP 5.74, HBA 2, HBD 1, PSA 29.46, QED 0.57
Compound (SMILES): CCOC(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCCN1CCOCC1
InChIKey: GQHIAZWMQBLQHM-LMDNDRLDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey renin in vitro.
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 724.92, ALogP -0.1, HBA 10, HBD 5, PSA 187.87, QED 0.12
Compound (SMILES): C=CCOC(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: GECFWRLWUREZAB-GDZMZIAQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey renin in vitro.
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 652.86, ALogP 1.63, HBA 8, HBD 5, PSA 166.53, QED 0.12
Compound (SMILES): CCOC(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: GQUBJSPCTRAWQA-YYSMLTSASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey renin in vitro.
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 640.84, ALogP 1.47, HBA 8, HBD 5, PSA 166.53, QED 0.16
Compound (SMILES): CCCOc1ccc2c(c1)[C@@H](c1ccc(OC)cc1OCC(=O)O)[C@H](C(=O)O)[C@H]2c1ccc2c(c1)OCO2
InChIKey: UUAVCCWBNUITBB-UPRLRBBYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of [125I]ET1 binding to cloned human ET-A receptor
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 520.53, ALogP 4.65, HBA 7, HBD 2, PSA 120.75, QED 0.39
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(c2ccc3ccccc3n2)n2nnc3ccccc32)cc1
InChIKey: ZCFDJLHEIXJWMR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against protein tyrosine phosphatase 1B (PTP1B) was determined in fluorescein diphosphate (FDP) assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 700.52, ALogP 6.66, HBA 6, HBD 4, PSA 158.66, QED 0.09
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(c2nc3ccccc3s2)n2nnc3ccccc32)cc1
InChIKey: GHQSTVDLTPVSRM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against protein tyrosine phosphatase 1B (PTP1B) was determined in fluorescein diphosphate (FDP) assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 706.55, ALogP 6.72, HBA 7, HBD 4, PSA 158.66, QED 0.09
Compound (SMILES): NC(=O)[C@H](Cc1ccc2ccccc2c1)NCc1c[nH]c2ccccc12
InChIKey: HHYJJFFVZCZRNO-NRFANRHFSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 1 receptor
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 343.43, ALogP 3.51, HBA 2, HBD 3, PSA 70.91, QED 0.5
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIKey: YJGVMLPVUAXIQN-XVVDYKMHSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 414.41, ALogP 2.41, HBA 8, HBD 1, PSA 92.68, QED 0.76
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@@H](c2ccccc2)C1
InChIKey: GOTMKOSCLKVOGG-OAHLLOKOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Antagonist activity at dopamine D1 receptor (unknown origin)
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 287.79, ALogP 3.67, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CCOC(=O)c1cc2c3cc([N+](=O)[O-])c(Cl)cc3nc(O)n2n1
InChIKey: KPANLJBOSYPJCF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Displacement of [3H]glycine from N-methyl-D-aspartate glutamate receptor 1 in rat cortical membranes
Measurement: Ki = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 336.69, ALogP 2.33, HBA 8, HBD 1, PSA 119.86, QED 0.44
Compound (SMILES): CCOC(=O)c1cc2c3ccc(Cl)cc3nc(O)n2n1
InChIKey: POHHAHKKMVNUPA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Displacement of [3H]glycine from N-methyl-D-aspartate glutamate receptor 1 in rat cortical membranes
Measurement: Ki = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 291.69, ALogP 2.42, HBA 6, HBD 1, PSA 76.72, QED 0.73
Compound (SMILES): NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NCc1ccc2ccccc2c1
InChIKey: NDGXLFMTOPBCAY-OAQYLSRUSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 1 receptor
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 343.43, ALogP 3.51, HBA 2, HBD 3, PSA 70.91, QED 0.5
Compound (SMILES): O=C(NCCc1c[nH]cn1)[C@@H]1C[C@H](O)CN1Cc1ccc2ccccc2c1
InChIKey: UEYBVETVAQCGTD-PMACEKPBSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 5 receptor
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 364.45, ALogP 1.86, HBA 4, HBD 3, PSA 81.25, QED 0.62
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(C(=O)NC[C@@H]3C[C@@H](OCc4ccccc4-c4ccccc4)CN3C(=O)c3ccccc3C(=O)c3ccc(F)cc3F)cc2)S1
InChIKey: UHELBOJXUPVRLQ-WDRWBBAQSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of Human cPLA2 alpha using Enzyme assay(PC/DOG assay)
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 757.82, ALogP 7.42, HBA 7, HBD 2, PSA 121.88, QED 0.11
Compound (SMILES): COc1cc(OC)nc(N2C(=O)Cc3ccccc3C2=O)n1
InChIKey: SLZRAUOWNPSUAQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity (RA1) against Prostaglandin G/H synthase 1 was calculated relative to aspirin
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 299.29, ALogP 1.22, HBA 6, HBD 0, PSA 81.62, QED 0.79
Compound (SMILES): COc1cc(C)nc(N2C(=O)Cc3ccccc3C2=O)n1
InChIKey: ZSANONXBMMMCTO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity (RA1) against Prostaglandin G/H synthase 1 was calculated relative to aspirin
Measurement: IC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 283.29, ALogP 1.52, HBA 5, HBD 0, PSA 72.39, QED 0.78
Compound (SMILES): Cc1cc(C)nc(N2C(=O)Cc3ccccc3C2=O)n1
InChIKey: FHUXITCFIFXYBV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity (RA1) against Prostaglandin G/H synthase 1 was calculated relative to aspirin
Measurement: IC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 267.29, ALogP 1.82, HBA 4, HBD 0, PSA 63.16, QED 0.74
Compound (SMILES): CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
InChIKey: WEXRUCMBJFQVBZ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 226.28, ALogP 1.18, HBA 3, HBD 2, PSA 75.27, QED 0.71
Compound (SMILES): CNc1ccc(C#CC[C@H](NS(=O)(=O)c2ccc3c(c2)CCCC3)C(=O)N(C)C2CCCC2)cc1
InChIKey: VYPFJVYVLHXXNE-MHZLTWQESA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against bovine trypsin
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 493.67, ALogP 4.1, HBA 4, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): Oc1c(-c2ccco2)nnc2nc3ccccc3n12
InChIKey: JMXFJDUFWZQJCE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human A3 adenosine receptor expressed in CHO cell membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 252.23, ALogP 2.24, HBA 6, HBD 1, PSA 76.45, QED 0.56
Compound (SMILES): CCCc1ccc(S(=O)(=O)N[C@@H](CC#Cc2ccc(NC)cc2)C(=O)N(C)C2CCCC2)cc1
InChIKey: VNEQUOUVFXAVMH-SANMLTNESA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against bovine trypsin
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 481.66, ALogP 4.17, HBA 4, HBD 2, PSA 78.51, QED 0.53
Compound (SMILES): O=C(c1cc2ccccc2[nH]1)c1cc2cc(O)ccc2[nH]1
InChIKey: AALNCHNFTKRFEL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 276.3, ALogP 3.59, HBA 2, HBD 3, PSA 68.88, QED 0.49
Compound (SMILES): Cn1c2ccccc2n2c(=O)c(-c3cccs3)nnc12
InChIKey: NFPMWVSRTRIRJL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 282.33, ALogP 2.31, HBA 6, HBD 0, PSA 52.19, QED 0.54
Compound (SMILES): Oc1ccc(-c2nnc3nc4ccccc4n3c2O)cc1
InChIKey: CIQGQJWQZMKOMM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CHA from adenosine A1 receptors was determined in bovine cortical membranes
Measurement: Ki = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 278.27, ALogP 2.36, HBA 6, HBD 2, PSA 83.54, QED 0.56
Compound (SMILES): Oc1ccc(-c2nnc3nc4ccccc4n3c2O)cc1O
InChIKey: OASBIGBNMZTLBE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-CGS- 21680 from adenosine A2a receptor of bovine striatal membrane
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 294.27, ALogP 2.06, HBA 7, HBD 3, PSA 103.77, QED 0.46
Compound (SMILES): CS(=O)(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1csc(C(=N)NN)c1)C(c1ccccc1)c1ccccc1
InChIKey: JKSINGQSEHHBRE-XUZZJYLKSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 568.73, ALogP 1.89, HBA 7, HBD 5, PSA 157.48, QED 0.11
Compound (SMILES): CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
InChIKey: GPKJTRJOBQGKQK-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 58047.9 nM (pChEMBL 4.239999771118164)
Descriptors: MW 399.97, ALogP 5.97, HBA 4, HBD 1, PSA 37.39, QED 0.45
Compound (SMILES): Clc1cccc(N2CCN(Cc3cnn4ccccc34)CC2)c1
InChIKey: YVOSGVTYMLFWSK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity was evaluated for the displacement of [3H]spiperone against bovine Dopamine receptor D2
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 326.83, ALogP 3.31, HBA 4, HBD 0, PSA 23.78, QED 0.74
Compound (SMILES): Clc1ccc(N2CCN(Cc3cnn4ccccc34)CC2)cc1
InChIKey: XVPRVMIFXXOEFR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Effective concentration of compound required against human Dopamine D4.2 receptor
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 326.83, ALogP 3.31, HBA 4, HBD 0, PSA 23.78, QED 0.74
Compound (SMILES): c1ccc(N2CCN(Cc3cnn4ccccc34)CC2)cc1
InChIKey: SIQBEWSXHPNKMH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity was evaluated for the displacement of [3H]spiperone against bovine Dopamine receptor D2
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 292.39, ALogP 2.66, HBA 4, HBD 0, PSA 23.78, QED 0.74
Compound (SMILES): CN(C)CC(=O)Oc1ccc2[nH]c(C(=O)c3cc4ccccc4[nH]3)cc2c1
InChIKey: HFEANGBCVOPJFK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta kinase activity in Sf9-expressed GST-fusion protein
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 361.4, ALogP 3.35, HBA 4, HBD 2, PSA 78.19, QED 0.32
Compound (SMILES): CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
InChIKey: VIROVYVQCGLCII-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 226.28, ALogP 1.18, HBA 3, HBD 2, PSA 75.27, QED 0.71
Compound (SMILES): CCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NC1CCCCC1
InChIKey: WNIPBGJWMANRGA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: PDSP Secondary Binding target: DRD3 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 2578.99 nM (pChEMBL 5.590000152587891)
Descriptors: MW 412.51, ALogP 3.52, HBA 6, HBD 3, PSA 130.44, QED 0.32
Compound (SMILES): CN1CCN(C2=Nc3ccccc3Nc3ccc(Cl)cc32)CC1
InChIKey: APOMSSAGEAOUGO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity was evaluated as inhibition constant for dopamine D-2 receptor
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 326.83, ALogP 3.72, HBA 4, HBD 1, PSA 30.87, QED 0.8
Compound (SMILES): COc1cccc(Nc2ccc(NC(=O)C3CC3)cc2)c1
InChIKey: IPTABXRPAJPAEK-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards human melatonin receptor type 1B
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 282.34, ALogP 3.79, HBA 3, HBD 2, PSA 50.36, QED 0.88
Compound (SMILES): Cn1c2ccccc2n2c(=O)c(-c3ccccc3)nnc12
InChIKey: YUHUCHUOJJIJPC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human A3 adenosine receptor expressed in CHO cell membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 276.3, ALogP 2.25, HBA 5, HBD 0, PSA 52.19, QED 0.54
Compound (SMILES): Oc1c(-c2ccsc2)nnc2nc3ccccc3n12
InChIKey: AUBOCXZLRUANFR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-CGS- 21680 from adenosine A2a receptor of bovine striatal membrane
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 268.3, ALogP 2.71, HBA 6, HBD 1, PSA 63.31, QED 0.58
Compound (SMILES): COc1cccc(Nc2ccc(NC(=O)C(C)C)cc2)c1
InChIKey: FBZPQPGINZCQCF-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards human melatonin receptor type 1B
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 284.36, ALogP 4.03, HBA 3, HBD 2, PSA 50.36, QED 0.87
Compound (SMILES): CCC(C)C1(CC)C(=O)NC(=O)NC1=O
InChIKey: ZRIHAIZYIMGOAB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 212.25, ALogP 0.79, HBA 3, HBD 2, PSA 75.27, QED 0.68
Compound (SMILES): Nc1nc2ccc(Cl)cc2c2nc(-c3ccc(Br)o3)nn12
InChIKey: QGBHBAZUMLQTSK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: In vitro binding affinity at human Adenosine A3 receptor from HEK293 cells by [125I]AB-MECA displacement.
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 364.59, ALogP 3.54, HBA 6, HBD 1, PSA 82.24, QED 0.56
Compound (SMILES): Cc1cc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NS(C)(=O)=O)C(c2ccccc2)c2ccccc2)ccc1CN
InChIKey: DQUOVYSIYIOGBC-XTEPFMGCSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 548.71, ALogP 2.81, HBA 5, HBD 3, PSA 121.6, QED 0.36
Compound (SMILES): CS(=O)(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(CN)c(N)c1)C(c1ccccc1)c1ccccc1
InChIKey: WAFBSFYQSVKSCU-AHKZPQOWSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 549.7, ALogP 2.08, HBA 6, HBD 4, PSA 147.62, QED 0.28
Compound (SMILES): CCC1(CC)C(=O)NC(=O)N(C)C1=O
InChIKey: FWJKNZONDWOGMI-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 198.22, ALogP 0.5, HBA 3, HBD 1, PSA 66.48, QED 0.66
Compound (SMILES): CCCC(=O)Nc1ccc(Nc2cccc(OC)c2)cc1
InChIKey: HTZRESPUOXRHMK-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards human melatonin receptor type 1B
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 284.36, ALogP 4.18, HBA 3, HBD 2, PSA 50.36, QED 0.84
Compound (SMILES): CCC(=O)Nc1ccc(Nc2cccc(OC)c2)cc1
InChIKey: XBZLMCBSXYHECZ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards human melatonin receptor type 1B
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 270.33, ALogP 3.79, HBA 3, HBD 2, PSA 50.36, QED 0.87
Compound (SMILES): COc1cccc(Nc2ccc(NC(C)=O)cc2)c1
InChIKey: ZUYZMRNQSDMJOB-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards human melatonin receptor type 1B
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 256.31, ALogP 3.4, HBA 3, HBD 2, PSA 50.36, QED 0.88
Compound (SMILES): CS(=O)(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)NN)s1)C(c1ccccc1)c1ccccc1
InChIKey: USJGWEUTGWIYFM-XUZZJYLKSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 568.73, ALogP 1.89, HBA 7, HBD 5, PSA 157.48, QED 0.11
Compound (SMILES): CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1
InChIKey: ANTSCNMPPGJYLG-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against rat benzodiazepine (BZD) receptor
Measurement: Ki = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 299.76, ALogP 2.95, HBA 3, HBD 1, PSA 50.46, QED 0.65
Compound (SMILES): CS(=O)(=O)N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: GDGNUENLKMKSGL-UXHICEINSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 540.47, ALogP 2.05, HBA 5, HBD 4, PSA 145.45, QED 0.28
Compound (SMILES): Cc1nnc2nc3ccccc3n2c1O
InChIKey: GNNPHQOGHVIDIL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CHA from adenosine A1 receptors was determined in bovine cortical membranes
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 200.2, ALogP 1.29, HBA 5, HBD 1, PSA 63.31, QED 0.59
Compound (SMILES): Oc1c(-c2ccccc2)nnc2nc3ccccc3n12
InChIKey: FAHYFNIQRUEYFR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human A3 adenosine receptor expressed in CHO cell membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 262.27, ALogP 2.65, HBA 5, HBD 1, PSA 63.31, QED 0.57
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](NCC(=O)O)C2CCCCC2)cc1
InChIKey: DKWNMCUOEDMMIN-PKOBYXMFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 429.52, ALogP 0.81, HBA 5, HBD 5, PSA 148.61, QED 0.29
Compound (SMILES): Nc1ncnc2c1ncn2Cc1ccccc1
InChIKey: MRHCSNNEUHXNIC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 225.25, ALogP 1.46, HBA 5, HBD 1, PSA 69.62, QED 0.72
Compound (SMILES): O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1
InChIKey: DGBIGWXXNGSACT-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.72, ALogP 3.04, HBA 4, HBD 1, PSA 84.6, QED 0.68
Compound (SMILES): Oc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: XEVZWKHGVYHGAM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]-(R)-PIA from Adenosine A1 receptor of rat cerebral cortex membranes
Measurement: Ki = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 286.68, ALogP 2.9, HBA 6, HBD 1, PSA 76.45, QED 0.58
Compound (SMILES): Ic1ccc(N2CCN(Cc3cnn4ccccc34)CC2)cc1
InChIKey: OPMVQDXWBONTGB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity was evaluated for the displacement of [3H]spiperone against bovine Dopamine receptor D2
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 418.28, ALogP 3.26, HBA 4, HBD 0, PSA 23.78, QED 0.61
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C
InChIKey: NHUHCSRWZMLRLA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 267.31, ALogP 1.67, HBA 5, HBD 2, PSA 98.22, QED 0.82
Compound (SMILES): O=C(c1cnn2ccccc12)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: SGWVLOCBQLQWQV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity was evaluated for the displacement of [3H]spiperone against bovine Dopamine receptor D2
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 340.81, ALogP 2.95, HBA 4, HBD 0, PSA 40.85, QED 0.72
Compound (SMILES): c1ccn2ncc(CN3CCN(C4CCCCC4)CC3)c2c1
InChIKey: IIRGAHOMCLTQPR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity was evaluated for the displacement of [3H]spiperone against bovine Dopamine receptor D2
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 298.43, ALogP 2.78, HBA 4, HBD 0, PSA 23.78, QED 0.87
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(C)c3ccccc32)CC1
InChIKey: XQIPQCHREHNRDI-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity was evaluated as inhibition constant for dopamine D-4 receptor
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 340.86, ALogP 3.75, HBA 4, HBD 0, PSA 22.08, QED 0.73
Compound (SMILES): CN1CCC(C2=Cc3cc(Cl)ccc3Cc3ccccc32)CC1
InChIKey: ZABVPBHKTKEJLW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity was evaluated as inhibition constant for dopamine D-4 receptor
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 323.87, ALogP 5.13, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC#Cc1c[nH]cn1)C(c1ccccc1)c1ccccc1
InChIKey: QJZCQIBNRADVSW-UKILVPOCSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 499.57, ALogP 2.43, HBA 5, HBD 3, PSA 116.42, QED 0.43
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1
InChIKey: VLYWMPOKSSWJAL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 280.31, ALogP 0.87, HBA 6, HBD 2, PSA 107.2, QED 0.8
Compound (SMILES): C=CCC1(CC(C)C)C(=O)NC(=O)NC1=O
InChIKey: UZVHFVZFNXBMQJ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 224.26, ALogP 0.96, HBA 3, HBD 2, PSA 75.27, QED 0.55