lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2ccccc2-n2cccn2)c2cc[nH]c2n1
InChIKey: UUKKTEAGWFZJSI-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R phosphorylation by cellular assay
Measurement: IC50 = 654 nM (pChEMBL 6.179999828338623)
Descriptors: MW 523.65, ALogP 5.17, HBA 9, HBD 3, PSA 99.16, QED 0.26
Compound (SMILES): COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2ccsc2C(N)=O)c2cc[nH]c2n1
InChIKey: PGLGFLNSPUHDGR-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R phosphorylation by cellular assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 506.64, ALogP 4.14, HBA 9, HBD 4, PSA 124.43, QED 0.28
Compound (SMILES): CCCN1CCC(c2ccc(Nc3nc(Nc4ccsc4C(N)=O)c4cc[nH]c4n3)c(OC)c2)CC1
InChIKey: MMNHSQXMGMJMBM-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R phosphorylation by cellular assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 505.65, ALogP 5.2, HBA 8, HBD 4, PSA 121.19, QED 0.25
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3ccoc3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN(C)C)CCC2
InChIKey: ILSXVNQDNROHLJ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R phosphorylation by cellular assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 504.55, ALogP 2.99, HBA 9, HBD 4, PSA 154.64, QED 0.28
Compound (SMILES): COc1cc2c(cc1Nc1nc(N3CCc4ccccc43)c3cc[nH]c3n1)N(C(=O)CN(C)C)CC2
InChIKey: MUCIWJFQZDAZJT-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R phosphorylation by cellular assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 483.58, ALogP 3.86, HBA 7, HBD 2, PSA 89.62, QED 0.43
Compound (SMILES): COc1cc2c(cc1Nc1nc(N3CCc4ccccc43)c3cc[nH]c3n1)N(C(=O)CN(C)C)CCC2
InChIKey: ZWTNLNSSRGFVLD-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R phosphorylation by cellular assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 497.6, ALogP 4.25, HBA 7, HBD 2, PSA 89.62, QED 0.41
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccnc3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN(C)C)CC2
InChIKey: SWTGAKJUQKMCRZ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R phosphorylation by cellular assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 501.55, ALogP 2.4, HBA 9, HBD 4, PSA 154.39, QED 0.28
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)C1NS(=O)(=O)c2ccc(Cl)cc2S1
InChIKey: INVHUHRMYZADBM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 408.71, ALogP 4.24, HBA 4, HBD 1, PSA 63.24, QED 0.75
Compound (SMILES): CN(Cc1cc(-c2ccccc2Cl)no1)C(=O)C1CCNCC1
InChIKey: CYVLVDMCSIBANZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Activation of human alpha4beta2 nAChR assessed as potentiation of submaximal response to nicotine induced current
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 333.82, ALogP 2.95, HBA 4, HBD 1, PSA 58.37, QED 0.93
Compound (SMILES): Clc1ccccc1-c1cc(-c2cnn(C3CCNCC3)c2)on1
InChIKey: ZYSDUCLOQUOUSW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Activation of human alpha4beta2 nAChR assessed as potentiation of submaximal response to nicotine induced current
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 328.8, ALogP 3.78, HBA 5, HBD 1, PSA 55.88, QED 0.79
Compound (SMILES): Cc1c(-c2cc(-c3ccccc3Cl)no2)cnn1C1CCNCC1
InChIKey: QRRFQNFXXUZNAT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Activation of human alpha4beta2 nAChR assessed as potentiation of submaximal response to nicotine induced current
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 342.83, ALogP 4.09, HBA 5, HBD 1, PSA 55.88, QED 0.78
Compound (SMILES): c1ccc(-c2cc(-c3cnn(C4CCNCC4)c3)on2)cc1
InChIKey: QOQQEIHTIBVBCO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Activation of human alpha4beta2 nAChR assessed as potentiation of submaximal response to nicotine induced current
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 294.36, ALogP 3.13, HBA 5, HBD 1, PSA 55.88, QED 0.81
Compound (SMILES): Cc1c(-c2cc(-c3ccccc3)no2)cnn1C1CCNCC1
InChIKey: XOFIFFNLXAVCSI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Activation of human alpha4beta2 nAChR assessed as potentiation of submaximal response to nicotine induced current
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 308.38, ALogP 3.44, HBA 5, HBD 1, PSA 55.88, QED 0.81
Compound (SMILES): Fc1cccc(Cl)c1-c1cc(-c2cnn(C3CCNCC3)c2)on1
InChIKey: LSNVYEZSGUMHPT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Activation of human alpha4beta2 nAChR assessed as potentiation of submaximal response to nicotine induced current
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 346.79, ALogP 3.92, HBA 5, HBD 1, PSA 55.88, QED 0.78
Compound (SMILES): Cc1c(-c2cc(-c3c(F)cccc3Cl)no2)cnn1C1CCNCC1
InChIKey: PVEBSIDPZPWPTL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Activation of human alpha4beta2 nAChR assessed as potentiation of submaximal response to nicotine induced current
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 360.82, ALogP 4.23, HBA 5, HBD 1, PSA 55.88, QED 0.76
Compound (SMILES): Fc1ccc(Cl)c(-c2cc(-c3cnn(C4CCNCC4)c3)on2)c1
InChIKey: ILAAZNZHDZLQCQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Activation of human alpha4beta2 nAChR assessed as potentiation of submaximal response to nicotine induced current
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 346.79, ALogP 3.92, HBA 5, HBD 1, PSA 55.88, QED 0.78
Compound (SMILES): Fc1ccc(-c2cc(-c3cnn(C4CCNCC4)c3)on2)c(Cl)c1
InChIKey: GRTMAMUATTYINL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Activation of human alpha4beta2 nAChR assessed as potentiation of submaximal response to nicotine induced current
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 346.79, ALogP 3.92, HBA 5, HBD 1, PSA 55.88, QED 0.78
Compound (SMILES): CCn1c(-c2cc(-c3c(F)cccc3Cl)no2)cnc1C1(F)CCNCC1
InChIKey: MKXCECHNTLUQPV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Activation of human alpha4beta2 nAChR assessed as potentiation of submaximal response to nicotine induced current
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 392.84, ALogP 4.57, HBA 5, HBD 1, PSA 55.88, QED 0.71
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCCCCCOC(=O)c3ncn4c3CN(C)C(=O)c3cc(C#C)ccc3-4)ncn1-2
InChIKey: ILFYWHUZKNCDEU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-6-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 54.22 nM (pChEMBL 7.269999980926514)
Descriptors: MW 630.66, ALogP 3.38, HBA 10, HBD 0, PSA 128.86, QED 0.16
Compound (SMILES): CCc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCCCOC(=O)c3ncn4c3CN(C)C(=O)c3cc(CC)ccc3-4)ncn1-2
InChIKey: AOQOJIJLIFNFFB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-6-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 610.67, ALogP 3.76, HBA 10, HBD 0, PSA 128.86, QED 0.22
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCOCOC(=O)c3ncn4c3CN(C)C(=O)c3cc(C#C)ccc3-4)ncn1-2
InChIKey: HTXVZFMUVDOMLN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 76.14 nM (pChEMBL 7.119999885559082)
Descriptors: MW 604.58, ALogP 2.14, HBA 11, HBD 0, PSA 138.09, QED 0.14
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(C(=O)OCC)ncn1-2
InChIKey: HZYHQJXUEKIREU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-6-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 355.4, ALogP 3.38, HBA 5, HBD 0, PSA 56.48, QED 0.53
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(C(=O)OCCOCCOC(=O)c3ncn4c3CN=C(c3ccccc3)c3cc(C#C)ccc3-4)ncn1-2
InChIKey: NSTKOSLZMSLHPO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-6-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 724.78, ALogP 5.75, HBA 11, HBD 0, PSA 122.19, QED 0.1
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(C(=O)OCCCOC(=O)c3ncn4c3CN=C(c3ccccc3)c3cc(C#C)ccc3-4)ncn1-2
InChIKey: NESUAJPAOMXMJC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 694.75, ALogP 6.13, HBA 10, HBD 0, PSA 112.96, QED 0.11
Compound (SMILES): Ic1ccc(Oc2cncc3sc(-c4nn[nH]n4)cc23)cc1
InChIKey: PQVDKUZOKMCUSV-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 421.22, ALogP 3.87, HBA 6, HBD 1, PSA 76.58, QED 0.51
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CCCCNC(=O)/C=C/c2cccnc2)C(=O)N[C@@H](CCCC(=O)O)C(=O)NC2(C(N)=O)CCCCC2)cc1
InChIKey: OOYFOUHICCOHRQ-CVLSMVSNSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-1-mediated MOLT4 cell adhesion to biotin-conjugated CS-1 peptide
Measurement: IC50 = 0.037 nM (pChEMBL 10.430000305175781)
Descriptors: MW 810.95, ALogP 4.11, HBA 8, HBD 8, PSA 250.81, QED 0.06
Compound (SMILES): NC(=O)C1(NC(=O)[C@H](CCCC(=O)O)NC(=O)[C@H](CCCCNC(=O)/C=C/c2cccnc2)NC(=O)Cc2ccc(Nc3nc4ccccc4[nH]3)cc2)CCCCC1
InChIKey: CJSJCPSXRGQDKE-KYAQHZTFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-1-mediated MOLT4 cell adhesion to biotin-conjugated CS-1 peptide
Measurement: IC50 = 0.305 nM (pChEMBL 9.520000457763672)
Descriptors: MW 793.93, ALogP 3.77, HBA 9, HBD 8, PSA 250.39, QED 0.04
Compound (SMILES): NC(=O)C1(NC(=O)[C@@H](CCCC(=O)O)NC(=O)[C@@H](CCCCNC(=O)/C=C/c2cccnc2)NC(=O)c2cccc(Nc3nc4cc(Br)ccc4[nH]3)c2)CCCCC1
InChIKey: QWIJSVXVEPHLFX-IDPUZZCCSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-1-mediated MOLT4 cell adhesion to biotin-conjugated CS-1 peptide
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 858.8, ALogP 4.61, HBA 9, HBD 8, PSA 250.39, QED 0.05
Compound (SMILES): NC(=O)C1(NC(=O)[C@@H](CCCC(=O)O)NC(=O)[C@@H](CCCCNC(=O)/C=C/c2cccnc2)NC(=O)CCc2ccc(Nc3nc4cc(Br)ccc4[nH]3)cc2)CCCCC1
InChIKey: KXZVOFJZEJPONQ-BQSWYOCVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-1-mediated MOLT4 cell adhesion to biotin-conjugated CS-1 peptide
Measurement: IC50 = 378.5 nM (pChEMBL 6.420000076293945)
Descriptors: MW 886.85, ALogP 4.93, HBA 9, HBD 8, PSA 250.39, QED 0.04
Compound (SMILES): Cc1ccc2[nH]c(Nc3ccc(C(=O)N[C@H](CCCCNC(=O)/C=C/c4cccnc4)C(=O)N[C@H](CCCC(=O)O)C(=O)NC4(C(N)=O)CCCCC4)cc3)nc2c1
InChIKey: BEYSUVLDGBAATA-QTLFVIRPSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-1-mediated MOLT4 cell adhesion to biotin-conjugated CS-1 peptide
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 793.93, ALogP 4.15, HBA 9, HBD 8, PSA 250.39, QED 0.05
Compound (SMILES): NC(=O)C1(NC(=O)[C@@H](CCCC(=O)O)NC(=O)[C@@H](CCCCNC(=O)/C=C/c2cccnc2)NC(=O)Cc2ccc(Nc3nc4ccccc4s3)cc2)CCCCC1
InChIKey: OIMQYWATTYNADK-OXIOLLRCSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-1-mediated MOLT4 cell adhesion to biotin-conjugated CS-1 peptide
Measurement: IC50 = 0.0525 nM (pChEMBL 10.279999732971191)
Descriptors: MW 810.98, ALogP 4.51, HBA 10, HBD 7, PSA 234.6, QED 0.05
Compound (SMILES): Cc1cccc2oc(Nc3ccc(CC(=O)N[C@H](CCCCNC(=O)/C=C/c4cccnc4)C(=O)N[C@H](CCCC(=O)O)C(=O)NC4(C(N)=O)CCCCC4)cc3)nc12
InChIKey: SUPGBSSFNJDXNH-OXIOLLRCSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-1-mediated MOLT4 cell adhesion to biotin-conjugated CS-1 peptide
Measurement: IC50 = 4.41 nM (pChEMBL 8.359999656677246)
Descriptors: MW 808.94, ALogP 4.35, HBA 10, HBD 7, PSA 247.74, QED 0.05
Compound (SMILES): NC(=O)C1(NC(=O)[C@@H](CCCC(=O)O)NC(=O)[C@@H](CCCCNC(=O)/C=C/c2cccnc2)NC(=O)Cc2ccc(Nc3nc4ccccc4o3)cc2)CCCCC1
InChIKey: KCHWAIVFBMDFOL-OXIOLLRCSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-1-mediated MOLT4 cell adhesion to biotin-conjugated CS-1 peptide
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 794.91, ALogP 4.04, HBA 10, HBD 7, PSA 247.74, QED 0.05
Compound (SMILES): Cc1cccc2oc(Nc3ccc(C(=O)N[C@H](CCCCNC(=O)/C=C/c4cccnc4)C(=O)N[C@H](CCCC(=O)O)C(=O)NC4(C(N)=O)CCCCC4)cc3)nc12
InChIKey: FYASYDXNZCOYMY-YCKQIAHZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-1-mediated MOLT4 cell adhesion to biotin-conjugated CS-1 peptide
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 794.91, ALogP 4.42, HBA 10, HBD 7, PSA 247.74, QED 0.05
Compound (SMILES): NC(=O)C1(NC(=O)[C@@H](CCCC(=O)O)NC(=O)[C@@H](CCCCNC(=O)/C=C/c2cccnc2)NC(=O)c2ccc(Nc3nc4ccccc4o3)cc2)CCCCC1
InChIKey: YCWAOGSQMPJZPY-YCKQIAHZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-1-mediated MOLT4 cell adhesion to biotin-conjugated CS-1 peptide
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 780.88, ALogP 4.11, HBA 10, HBD 7, PSA 247.74, QED 0.05
Compound (SMILES): NC(=O)C1(NC(=O)[C@@H](CCCC(=O)O)NC(=O)[C@@H](CCCCNC(=O)/C=C/c2cccnc2)NC(=O)c2ccc(Nc3nc4ccccc4s3)cc2)CCCCC1
InChIKey: RPYHKNXKWKZJCZ-YCKQIAHZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-1-mediated MOLT4 cell adhesion to biotin-conjugated CS-1 peptide
Measurement: IC50 = 346.5 nM (pChEMBL 6.460000038146973)
Descriptors: MW 796.95, ALogP 4.58, HBA 10, HBD 7, PSA 234.6, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)CNC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCCCN)NC1=O
InChIKey: MFWXFNOXLDIPDQ-YSTOQKLRSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125]I-echistatin from alphaVbeta3 integrin expressed in human U87MG cells by competitive binding assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 619.68, ALogP -3.13, HBA 9, HBD 11, PSA 290.95, QED 0.06
Compound (SMILES): CSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCC(N)=O)C(C)C)C(N)=O
InChIKey: VZGJNCHEUPMLPM-OFCHAIAPSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I][Tyr4]BBN form integrin alphaVbeta3 receptor in human PC3 cells
Measurement: IC50 = 78.96 nM (pChEMBL 7.099999904632568)
Descriptors: MW 940.14, ALogP -1.75, HBA 12, HBD 12, PSA 360.37, QED 0.04
Compound (SMILES): Cc1ccc2[nH]c(-c3cc(Cc4ccccc4)ccc3O)cc(=O)c2c1
InChIKey: ZTLOBJCILUZKRV-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P19969
Assay: Displacement of [3H]flumazenil in rat GABAA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 341.41, ALogP 4.8, HBA 2, HBD 2, PSA 53.09, QED 0.56
Compound (SMILES): Cc1ccc2oc(-c3cc(Cc4ccccc4)ccc3O)cc(=O)c2c1
InChIKey: UHHVZGAPCPFAGJ-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P19969
Assay: Displacement of [3H]flumazenil in rat GABAA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 342.39, ALogP 5.06, HBA 3, HBD 1, PSA 50.44, QED 0.57
Compound (SMILES): CCc1ccc(/C=C2\SC(=O)NC2=O)cc1
InChIKey: DZPOUCQZRNTFFR-YFHOEESVSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: Q08369
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 233.29, ALogP 2.57, HBA 3, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): CN(Cc1cc(-c2ccccc2Cl)no1)C(=O)C1CCNCC1
InChIKey: CYVLVDMCSIBANZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Activation of human alpha3beta2 nAChR assessed as potentiation of submaximal response to nicotine induced current
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.82, ALogP 2.95, HBA 4, HBD 1, PSA 58.37, QED 0.93
Compound (SMILES): Clc1ccccc1-c1cc(-c2cnn(C3CCNCC3)c2)on1
InChIKey: ZYSDUCLOQUOUSW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Activation of human alpha3beta2 nAChR assessed as potentiation of submaximal response to nicotine induced current
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.8, ALogP 3.78, HBA 5, HBD 1, PSA 55.88, QED 0.79
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCCCCCOC(=O)c3ncn4c3CN(C)C(=O)c3cc(C#C)ccc3-4)ncn1-2
InChIKey: ILFYWHUZKNCDEU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 630.66, ALogP 3.38, HBA 10, HBD 0, PSA 128.86, QED 0.16
Compound (SMILES): CCc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCCCOC(=O)c3ncn4c3CN(C)C(=O)c3cc(CC)ccc3-4)ncn1-2
InChIKey: AOQOJIJLIFNFFB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 100.5 nM (pChEMBL 7)
Descriptors: MW 610.67, ALogP 3.76, HBA 10, HBD 0, PSA 128.86, QED 0.22
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCOCOC(=O)c3ncn4c3CN(C)C(=O)c3cc(C#C)ccc3-4)ncn1-2
InChIKey: HTXVZFMUVDOMLN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 2694 nM (pChEMBL 5.570000171661377)
Descriptors: MW 604.58, ALogP 2.14, HBA 11, HBD 0, PSA 138.09, QED 0.14
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(C(=O)OCC)ncn1-2
InChIKey: HZYHQJXUEKIREU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 355.4, ALogP 3.38, HBA 5, HBD 0, PSA 56.48, QED 0.53
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(C(=O)OCCOCCOC(=O)c3ncn4c3CN=C(c3ccccc3)c3cc(C#C)ccc3-4)ncn1-2
InChIKey: NSTKOSLZMSLHPO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 724.78, ALogP 5.75, HBA 11, HBD 0, PSA 122.19, QED 0.1
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(C(=O)OCCCOC(=O)c3ncn4c3CN=C(c3ccccc3)c3cc(C#C)ccc3-4)ncn1-2
InChIKey: NESUAJPAOMXMJC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 694.75, ALogP 6.13, HBA 10, HBD 0, PSA 112.96, QED 0.11
Compound (SMILES): c1ccc(Oc2cncc3sc(-c4nn[nH]n4)cc23)cc1
InChIKey: LQZKADWTXZGRQF-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 295.33, ALogP 3.27, HBA 6, HBD 1, PSA 76.58, QED 0.63
Compound (SMILES): Cc1ccc(Oc2cncc3sc(-c4nn[nH]n4)cc23)cc1
InChIKey: YEIMDRLHFGJVBY-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 309.35, ALogP 3.58, HBA 6, HBD 1, PSA 76.58, QED 0.63
Compound (SMILES): Clc1ccc(Oc2cncc3sc(-c4nn[nH]n4)cc23)cc1
InChIKey: ULMZCAWRPCELOE-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 329.77, ALogP 3.92, HBA 6, HBD 1, PSA 76.58, QED 0.62
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)CNC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCCCN)NC1=O
InChIKey: MFWXFNOXLDIPDQ-YSTOQKLRSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]c(RGDyK) form integrin alphaVbeta3 receptor in human U87MG cells
Measurement: IC50 = 11.19 nM (pChEMBL 7.949999809265137)
Descriptors: MW 619.68, ALogP -3.13, HBA 9, HBD 11, PSA 290.95, QED 0.06
Compound (SMILES): Cc1ccc2[nH]c(-c3cc(Br)ccc3O)cc(=O)c2c1
InChIKey: NYRFXWGBTPDDKD-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]flumazenil in rat GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 330.18, ALogP 3.97, HBA 2, HBD 2, PSA 53.09, QED 0.71
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCCCCCOC(=O)c3ncn4c3CN(C)C(=O)c3cc(C#C)ccc3-4)ncn1-2
InChIKey: ILFYWHUZKNCDEU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16445
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-6-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 54.22 nM (pChEMBL 7.269999980926514)
Descriptors: MW 630.66, ALogP 3.38, HBA 10, HBD 0, PSA 128.86, QED 0.16
Compound (SMILES): CCc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCCCOC(=O)c3ncn4c3CN(C)C(=O)c3cc(CC)ccc3-4)ncn1-2
InChIKey: AOQOJIJLIFNFFB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16445
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-6-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 610.67, ALogP 3.76, HBA 10, HBD 0, PSA 128.86, QED 0.22
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCOCOC(=O)c3ncn4c3CN(C)C(=O)c3cc(C#C)ccc3-4)ncn1-2
InChIKey: HTXVZFMUVDOMLN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 76.14 nM (pChEMBL 7.119999885559082)
Descriptors: MW 604.58, ALogP 2.14, HBA 11, HBD 0, PSA 138.09, QED 0.14
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(C(=O)OCC)ncn1-2
InChIKey: HZYHQJXUEKIREU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16445
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-6-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 355.4, ALogP 3.38, HBA 5, HBD 0, PSA 56.48, QED 0.53
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(C(=O)OCCOCCOC(=O)c3ncn4c3CN=C(c3ccccc3)c3cc(C#C)ccc3-4)ncn1-2
InChIKey: NSTKOSLZMSLHPO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16445
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-6-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 724.78, ALogP 5.75, HBA 11, HBD 0, PSA 122.19, QED 0.1
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(C(=O)OCCCOC(=O)c3ncn4c3CN=C(c3ccccc3)c3cc(C#C)ccc3-4)ncn1-2
InChIKey: NESUAJPAOMXMJC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 694.75, ALogP 6.13, HBA 10, HBD 0, PSA 112.96, QED 0.11
Compound (SMILES): Cc1ccc2[nH]c(-c3cc(Cc4ccccc4)ccc3O)cc(=O)c2c1
InChIKey: ZTLOBJCILUZKRV-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]flumazenil in rat GABAA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 341.41, ALogP 4.8, HBA 2, HBD 2, PSA 53.09, QED 0.56
Compound (SMILES): Cc1ccc2oc(-c3cc(Cc4ccccc4)ccc3O)cc(=O)c2c1
InChIKey: UHHVZGAPCPFAGJ-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]flumazenil in rat GABAA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 342.39, ALogP 5.06, HBA 3, HBD 1, PSA 50.44, QED 0.57
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCCCCCOC(=O)c3ncn4c3CN(C)C(=O)c3cc(C#C)ccc3-4)ncn1-2
InChIKey: ILFYWHUZKNCDEU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 630.66, ALogP 3.38, HBA 10, HBD 0, PSA 128.86, QED 0.16
Compound (SMILES): CCc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCCCOC(=O)c3ncn4c3CN(C)C(=O)c3cc(CC)ccc3-4)ncn1-2
InChIKey: AOQOJIJLIFNFFB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 100.5 nM (pChEMBL 7)
Descriptors: MW 610.67, ALogP 3.76, HBA 10, HBD 0, PSA 128.86, QED 0.22
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCOCOC(=O)c3ncn4c3CN(C)C(=O)c3cc(C#C)ccc3-4)ncn1-2
InChIKey: HTXVZFMUVDOMLN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 2694 nM (pChEMBL 5.570000171661377)
Descriptors: MW 604.58, ALogP 2.14, HBA 11, HBD 0, PSA 138.09, QED 0.14
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(C(=O)OCC)ncn1-2
InChIKey: HZYHQJXUEKIREU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 355.4, ALogP 3.38, HBA 5, HBD 0, PSA 56.48, QED 0.53
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(C(=O)OCCOCCOC(=O)c3ncn4c3CN=C(c3ccccc3)c3cc(C#C)ccc3-4)ncn1-2
InChIKey: NSTKOSLZMSLHPO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 724.78, ALogP 5.75, HBA 11, HBD 0, PSA 122.19, QED 0.1
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(C(=O)OCCCOC(=O)c3ncn4c3CN=C(c3ccccc3)c3cc(C#C)ccc3-4)ncn1-2
InChIKey: NESUAJPAOMXMJC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 694.75, ALogP 6.13, HBA 10, HBD 0, PSA 112.96, QED 0.11
Compound (SMILES): Cc1ccc2[nH]c(-c3cc(Br)ccc3O)cc(=O)c2c1
InChIKey: NYRFXWGBTPDDKD-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Displacement of [3H]flumazenil in rat GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 330.18, ALogP 3.97, HBA 2, HBD 2, PSA 53.09, QED 0.71
Compound (SMILES): CN(Cc1cc(-c2ccccc2Cl)no1)C(=O)C1CCNCC1
InChIKey: CYVLVDMCSIBANZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Activation of human alpha3beta4 nAChR assessed as potentiation of submaximal response to nicotine induced current
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.82, ALogP 2.95, HBA 4, HBD 1, PSA 58.37, QED 0.93
Compound (SMILES): Clc1ccccc1-c1cc(-c2cnn(C3CCNCC3)c2)on1
InChIKey: ZYSDUCLOQUOUSW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Activation of human alpha3beta4 nAChR assessed as potentiation of submaximal response to nicotine induced current
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.8, ALogP 3.78, HBA 5, HBD 1, PSA 55.88, QED 0.79
Compound (SMILES): Cc1c(-c2cc(-c3ccccc3Cl)no2)cnn1C1CCNCC1
InChIKey: QRRFQNFXXUZNAT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Activation of rat alpha4beta2 nAChR by fluorescence assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 342.83, ALogP 4.09, HBA 5, HBD 1, PSA 55.88, QED 0.78
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3c(cccc3C(=O)O)C2)c1
InChIKey: JFUVFUCRMGFVPT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW 2433 from human PPARdelta by competition-binding assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 514.94, ALogP 3.74, HBA 5, HBD 3, PSA 141.08, QED 0.45
Compound (SMILES): O=C(O)COc1cccc2c1CCN(S(=O)(=O)c1cccc(C(=O)Nc3ccc(Cl)cc3C(=O)O)c1)C2
InChIKey: NIPHPZHHUCNETC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW 2433 from human PPARdelta by competition-binding assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 544.97, ALogP 3.5, HBA 6, HBD 3, PSA 150.31, QED 0.39
Compound (SMILES): COc1ccc2c(c1)CCN(S(=O)(=O)c1cccc(C(=O)Nc3ccc(Cl)cc3C(=O)O)c1)C2
InChIKey: FYIPIRTZBJMPOQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW 2433 from human PPARdelta by competition-binding assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 500.96, ALogP 4.05, HBA 5, HBD 2, PSA 113.01, QED 0.53
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3ccc(F)cc3C2)c1
InChIKey: UUADAIORLKKMNN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW 2433 from human PPARdelta by competition-binding assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 488.92, ALogP 4.18, HBA 4, HBD 2, PSA 103.78, QED 0.56
Compound (SMILES): Fc1ccc2c(c1)nc(-c1ccccn1)n2-c1ccc(OCCCN2CCCCC2)cc1
InChIKey: ILIWVAFIMXCJTB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Binding affinity to mouse histamine H3 receptor
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 430.53, ALogP 5.48, HBA 5, HBD 0, PSA 43.18, QED 0.36
Compound (SMILES): COc1ccccc1-c1cc(=O)c2cc(O)ccc2o1
InChIKey: OOGPSPVFDWHSGX-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2)CC/C1=C\c1ccc(O)cc1
InChIKey: YSEMBYWAAKOCKW-JOBJLJCHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 292.33, ALogP 3.93, HBA 3, HBD 2, PSA 57.53, QED 0.82
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3ccc(Cl)cc3C2)c1
InChIKey: OIBRXGCFFJNTAB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW 2433 from human PPARdelta by competition-binding assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 505.38, ALogP 4.69, HBA 4, HBD 2, PSA 103.78, QED 0.52
Compound (SMILES): Cc1c(Cl)ccc2c1CN(S(=O)(=O)c1cccc(C(=O)Nc3ccc(Cl)cc3C(=O)O)c1)CC2
InChIKey: XGTAJDCAGLGDJI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW 2433 from human PPARdelta by competition-binding assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 519.41, ALogP 5, HBA 4, HBD 2, PSA 103.78, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(S(=O)(=O)n3ccc4c(C)cccc43)c2)c(C(=O)O)c1
InChIKey: YEBXBTNDAOBSJZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled ligand from human PPARalpha by competition-binding assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 448.5, ALogP 4.45, HBA 5, HBD 2, PSA 105.47, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(S(=O)(=O)n3ccc4c(Br)cccc43)c2)c(C(=O)O)c1
InChIKey: IJPGVCVMSQNPSN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW 2433 from human PPARdelta by competition-binding assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 513.37, ALogP 4.9, HBA 5, HBD 2, PSA 105.47, QED 0.4
Compound (SMILES): CCc1cc(/C=C2\CC/C(=C\c3cc(CC)c(O)c(CC)c3)C2=O)cc(CC)c1O
InChIKey: VMTCAWWXUQDLPT-DFEHQXHXSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9
Measurement: IC50 = 37700 nM (pChEMBL 4.420000076293945)
Descriptors: MW 404.55, ALogP 6.18, HBA 3, HBD 2, PSA 57.53, QED 0.57
Compound (SMILES): COc1cccc2c1ccn2S(=O)(=O)c1cccc(C(=O)Nc2ccc(C)cc2C(=O)O)c1
InChIKey: MYZSZLVGIKQBME-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW 2433 from human PPARdelta by competition-binding assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 464.5, ALogP 4.15, HBA 6, HBD 2, PSA 114.7, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(S(=O)(=O)n3ccc4cc(C)ccc43)c2)c(C(=O)O)c1
InChIKey: NLCREHFHCSVZKD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW 2433 from human PPARdelta by competition-binding assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 448.5, ALogP 4.45, HBA 5, HBD 2, PSA 105.47, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(S(=O)(=O)n3ccc4cc(Cl)ccc43)c2)c(C(=O)O)c1
InChIKey: LQDCBONSFOEGGS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW 2433 from human PPARdelta by competition-binding assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 468.92, ALogP 4.79, HBA 5, HBD 2, PSA 105.47, QED 0.44
Compound (SMILES): COc1ccc2c(ccn2S(=O)(=O)c2cccc(C(=O)Nc3ccc(C)cc3C(=O)O)c2)c1
InChIKey: DTNIANXGKLQTIF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW 2433 from human PPARdelta by competition-binding assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 464.5, ALogP 4.15, HBA 6, HBD 2, PSA 114.7, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1-c1ccc(-c2csc(N)n2)cc1
InChIKey: BGOWMSRXCRUANU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 497.67, ALogP 5.37, HBA 6, HBD 2, PSA 74.49, QED 0.37
Compound (SMILES): CC(C)c1cc(/C=C2\CC/C(=C\c3cc(C(C)C)c(O)c(C(C)C)c3)C2=O)cc(C(C)C)c1O
InChIKey: YKVPDUWONPUOHW-ASIDMNOUSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of human recombinant CYP2B6
Measurement: IC50 = 74300 nM (pChEMBL 4.130000114440918)
Descriptors: MW 460.66, ALogP 8.42, HBA 3, HBD 2, PSA 57.53, QED 0.43
Compound (SMILES): COc1cc(/C=C2\CC/C(=C\c3cc(OC)c(O)c(OC)c3)C2=O)cc(OC)c1O
InChIKey: RZFRGTCAMDRPMQ-BGPOSVGRSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 412.44, ALogP 3.96, HBA 7, HBD 2, PSA 94.45, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(S(=O)(=O)n3ccc4ccc(C)cc43)c2)c(C(=O)O)c1
InChIKey: PAVGCXGVGFDVPX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW 2433 from human PPARdelta by competition-binding assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 448.5, ALogP 4.45, HBA 5, HBD 2, PSA 105.47, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(S(=O)(=O)n3ccc4ccc(Cl)cc43)c2)c(C(=O)O)c1
InChIKey: ATXPCFTUFHGWSH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW 2433 from human PPARdelta by competition-binding assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 468.92, ALogP 4.79, HBA 5, HBD 2, PSA 105.47, QED 0.44
Compound (SMILES): COc1ccc2ccn(S(=O)(=O)c3cccc(C(=O)Nc4ccc(C)cc4C(=O)O)c3)c2c1
InChIKey: JRLWCVYDISBEGH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW 2433 from human PPARdelta by competition-binding assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 464.5, ALogP 4.15, HBA 6, HBD 2, PSA 114.7, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(S(=O)(=O)n3ccc4cccc(C)c43)c2)c(C(=O)O)c1
InChIKey: FXLYHVGRUXFBDY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW 2433 from human PPARdelta by competition-binding assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 448.5, ALogP 4.45, HBA 5, HBD 2, PSA 105.47, QED 0.47
Compound (SMILES): Cc1nnc(-c2ccc(-c3cc(C(=O)NC4CC4)ccc3C)c(C)c2)o1
InChIKey: UBVTVSINEVHYSY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 347.42, ALogP 4.22, HBA 4, HBD 1, PSA 68.02, QED 0.77
Compound (SMILES): Cc1nnc(-c2ccc(-c3cc(C(=O)Nc4cccc(N5CCOCC5)c4)ccc3C)c(C)c2)o1
InChIKey: NCEXHVFUAONAAE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 468.56, ALogP 5.42, HBA 6, HBD 1, PSA 80.49, QED 0.42
Compound (SMILES): Cc1nnc(-c2ccc(-c3cc(NC(=O)c4ccnc(N5CCCC5)c4)ccc3C)c(C)c2)o1
InChIKey: OBHNTFJGFUEQCQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 453.55, ALogP 5.58, HBA 6, HBD 1, PSA 84.15, QED 0.42
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCCCCCOC(=O)c3ncn4c3CN(C)C(=O)c3cc(C#C)ccc3-4)ncn1-2
InChIKey: ILFYWHUZKNCDEU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 661 nM (pChEMBL 6.179999828338623)
Descriptors: MW 630.66, ALogP 3.38, HBA 10, HBD 0, PSA 128.86, QED 0.16
Compound (SMILES): CCc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCCCOC(=O)c3ncn4c3CN(C)C(=O)c3cc(CC)ccc3-4)ncn1-2
InChIKey: AOQOJIJLIFNFFB-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-3-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 8545 nM (pChEMBL 5.070000171661377)
Descriptors: MW 610.67, ALogP 3.76, HBA 10, HBD 0, PSA 128.86, QED 0.22
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCOCOC(=O)c3ncn4c3CN(C)C(=O)c3cc(C#C)ccc3-4)ncn1-2
InChIKey: HTXVZFMUVDOMLN-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-3-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 1864 nM (pChEMBL 5.730000019073486)
Descriptors: MW 604.58, ALogP 2.14, HBA 11, HBD 0, PSA 138.09, QED 0.14
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(C(=O)OCC)ncn1-2
InChIKey: HZYHQJXUEKIREU-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-3-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 355.4, ALogP 3.38, HBA 5, HBD 0, PSA 56.48, QED 0.53
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(C(=O)OCCOCCOC(=O)c3ncn4c3CN=C(c3ccccc3)c3cc(C#C)ccc3-4)ncn1-2
InChIKey: NSTKOSLZMSLHPO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 724.78, ALogP 5.75, HBA 11, HBD 0, PSA 122.19, QED 0.1
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(C(=O)OCCCOC(=O)c3ncn4c3CN=C(c3ccccc3)c3cc(C#C)ccc3-4)ncn1-2
InChIKey: NESUAJPAOMXMJC-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-3-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 694.75, ALogP 6.13, HBA 10, HBD 0, PSA 112.96, QED 0.11
Compound (SMILES): COC[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccc(-c2ccccc2)c(C)c1)CC(=O)NO)C(C)(C)C)c1ccccc1
InChIKey: NFPKLGKUZSGXBR-BHYWQNONSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 587.76, ALogP 5.53, HBA 5, HBD 4, PSA 116.76, QED 0.15
Compound (SMILES): O=c1c2ccccc2[nH]c(=S)n1-c1ccccc1
InChIKey: CRGOYNYLYMPGKH-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of PDE7A (unknown origin)
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 254.31, ALogP 3.05, HBA 3, HBD 1, PSA 37.79, QED 0.68
Compound (SMILES): CSc1ccc(CNC2CCNCC2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1
InChIKey: RZNILJFESMQPTO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMC assessed as MCP1-induced chemotaxis
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 495.57, ALogP 2.38, HBA 6, HBD 5, PSA 108.28, QED 0.28
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(S(=O)(=O)n3ccc4cccc(Cl)c43)c2)c(C(=O)O)c1
InChIKey: XRYHLHMCGUJLKK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW 2433 from human PPARdelta by competition-binding assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 468.92, ALogP 4.79, HBA 5, HBD 2, PSA 105.47, QED 0.44