lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=Cc1c[nH]c(=O)c2c1cc(CCCN)c1ccc(-c3cn[nH]c3)cc12
InChIKey: SLWVDHMWBWEZEM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 344.42, ALogP 3.61, HBA 3, HBD 3, PSA 87.56, QED 0.48
Compound (SMILES): CCOC(=O)C1=C(c2cccc(C)c2)c2ccc(OCCCc3ccccc3)cc2/C1=[N+](/C)[O-]
InChIKey: YWLHCBDNRJLZCC-SJCQXOIGSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in NIH3T3 cells by GAL4 transactivation assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 455.55, ALogP 5.31, HBA 4, HBD 0, PSA 61.6, QED 0.15
Compound (SMILES): NCCCc1cc2c(-c3ccccc3)c[nH]c(=O)c2c2cc(-c3cn[nH]c3)ccc12
InChIKey: PQDWNGOOFMPAIO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 394.48, ALogP 4.63, HBA 3, HBD 3, PSA 87.56, QED 0.38
Compound (SMILES): CCOC(=O)C1=C(c2ccc3c(c2)OCO3)c2ccc(OCCCc3ccccc3)cc2/C1=[N+](/C)[O-]
InChIKey: RLCGQWZKSYOBHP-SJCQXOIGSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in NIH3T3 cells by GAL4 transactivation assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 485.54, ALogP 4.73, HBA 6, HBD 0, PSA 80.06, QED 0.15
Compound (SMILES): NCCCc1cc2c(-c3ccccc3O)c[nH]c(=O)c2c2cc(-c3cn[nH]c3)ccc12
InChIKey: BJXMDQXCIGDQNU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 410.48, ALogP 4.34, HBA 4, HBD 4, PSA 107.79, QED 0.32
Compound (SMILES): NCCCc1cc2c(-c3cccc(O)c3)c[nH]c(=O)c2c2cc(-c3cn[nH]c3)ccc12
InChIKey: BUSJQQYKXHYDNN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 410.48, ALogP 4.34, HBA 4, HBD 4, PSA 107.79, QED 0.32
Compound (SMILES): CCOC(=O)C1=C(c2ccc(Cl)cc2)c2ccc(OCCCc3ccccc3)cc2/C1=[N+](/C)[O-]
InChIKey: YMHHLUBDQBYDED-KDJFERLWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in NIH3T3 cells by GAL4 transactivation assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 475.97, ALogP 5.66, HBA 4, HBD 0, PSA 61.6, QED 0.14
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(C(=O)N2CC[C@@H](CNS(=O)(=O)/C=C/c3ccc(Cl)s3)C2)cc1
InChIKey: XAJKAHCUADPMKM-VSOYFRJCSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 566.13, ALogP 3.77, HBA 6, HBD 2, PSA 126.64, QED 0.43
Compound (SMILES): NCCCc1cc2c(-c3ccc(O)cc3)c[nH]c(=O)c2c2cc(-c3cn[nH]c3)ccc12
InChIKey: HYXNPTSQBHIYFJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 410.48, ALogP 4.34, HBA 4, HBD 4, PSA 107.79, QED 0.32
Compound (SMILES): NCCCc1cc2c(-c3ccccc3F)c[nH]c(=O)c2c2cc(-c3cn[nH]c3)ccc12
InChIKey: JAJVCBAAWHWWOX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 412.47, ALogP 4.77, HBA 3, HBD 3, PSA 87.56, QED 0.36
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)c2ccc(OCCN(C)C3CCCCC3)cc2/C1=[N+](/C)[O-]
InChIKey: XUIDXHPWCWANDZ-KDJFERLWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in NIH3T3 cells by GAL4 transactivation assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 462.59, ALogP 4.64, HBA 5, HBD 0, PSA 64.84, QED 0.25
Compound (SMILES): NCCCc1cc2c(-c3cccc(F)c3)c[nH]c(=O)c2c2cc(-c3cn[nH]c3)ccc12
InChIKey: ZHLOJZWILJLVPQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 412.47, ALogP 4.77, HBA 3, HBD 3, PSA 87.56, QED 0.36
Compound (SMILES): O=C(c1ccc(-n2ccnc2)cc1)N1CC[C@H](CNS(=O)(=O)/C=C/c2ccc(Cl)s2)C1
InChIKey: BSKSLLKGZHNTRG-OQRGYWNNSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 477.01, ALogP 3.64, HBA 6, HBD 1, PSA 84.3, QED 0.56
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)c2ccc(OCCN3CCN(C)CC3)cc2/C1=[N+](/C)[O-]
InChIKey: FZMNVKASGCNVIQ-AZPGRJICSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in NIH3T3 cells by GAL4 transactivation assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 449.55, ALogP 2.62, HBA 6, HBD 0, PSA 68.08, QED 0.28
Compound (SMILES): NCCCc1cc2c(-c3ccc(F)cc3)c[nH]c(=O)c2c2cc(-c3cn[nH]c3)ccc12
InChIKey: FCIVNPKIBUPRNB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 412.47, ALogP 4.77, HBA 3, HBD 3, PSA 87.56, QED 0.36
Compound (SMILES): N=C(N)NOCCNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccccc2)c1F
InChIKey: DZEJHPMTDNDECN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin after 15 mins by standard chromogenic assay
Measurement: Ki = 47.1 nM (pChEMBL 7.329999923706055)
Descriptors: MW 443.86, ALogP 2.76, HBA 4, HBD 5, PSA 112.26, QED 0.17
Compound (SMILES): NCCCc1cc2c(-c3ccccc3Cl)c[nH]c(=O)c2c2cc(-c3cn[nH]c3)ccc12
InChIKey: ZOLFLTIRMGPHQN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 428.92, ALogP 5.28, HBA 3, HBD 3, PSA 87.56, QED 0.33
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)c2ccc(OCCN3CCOCC3)cc2/C1=[N+](/C)[O-]
InChIKey: IPMKXUPPEBQHQL-SHHOIMCASA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in NIH3T3 cells by GAL4 transactivation assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 436.51, ALogP 2.71, HBA 6, HBD 0, PSA 74.07, QED 0.29
Compound (SMILES): O=C(C(=O)N1CCC[C@H]1CN1CCCC1)N1CC[C@@H](CNS(=O)(=O)/C=C/c2ccc(Cl)s2)C1
InChIKey: RJOMTDLTLDWPIA-DQADQBJQSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a
Measurement: IC50 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 515.1, ALogP 2.23, HBA 6, HBD 1, PSA 90.03, QED 0.56
Compound (SMILES): NCCCc1cc2c(-c3cccc(Cl)c3)c[nH]c(=O)c2c2cc(-c3cn[nH]c3)ccc12
InChIKey: IFQHGVLHYCCRIR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 428.92, ALogP 5.28, HBA 3, HBD 3, PSA 87.56, QED 0.33
Compound (SMILES): N=C(N)NOCCNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2cccnc2)c1F
InChIKey: BCDJFMAKDSWLOY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin after 15 mins by standard chromogenic assay
Measurement: Ki = 33.9 nM (pChEMBL 7.46999979019165)
Descriptors: MW 444.85, ALogP 2.15, HBA 5, HBD 5, PSA 125.15, QED 0.17
Compound (SMILES): NCCCc1cc2c(-c3ccc(Cl)cc3)c[nH]c(=O)c2c2cc(-c3cn[nH]c3)ccc12
InChIKey: RLQWICKPAZBGQK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 428.92, ALogP 5.28, HBA 3, HBD 3, PSA 87.56, QED 0.33
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)c2ccc(OCc3ccccn3)cc2/C1=[N+](/C)[O-]
InChIKey: DQONEIMWVVMFBU-SOYKGTTHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in NIH3T3 cells by GAL4 transactivation assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 414.46, ALogP 3.97, HBA 5, HBD 0, PSA 74.49, QED 0.26
Compound (SMILES): N=C(N)NOCCNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2cccc3cccnc23)c1F
InChIKey: BWTBWSDWTDXUBD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin after 15 mins by standard chromogenic assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 494.91, ALogP 3.3, HBA 5, HBD 5, PSA 125.15, QED 0.13
Compound (SMILES): O=C(C(=O)N1CCC[C@H]1CN1CCCC1)N1CC[C@H](CNS(=O)(=O)/C=C/c2ccc(Cl)s2)C1
InChIKey: RJOMTDLTLDWPIA-SUHLXZCWSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 515.1, ALogP 2.23, HBA 6, HBD 1, PSA 90.03, QED 0.56
Compound (SMILES): NCCCc1cc2c(-c3ccc(Cl)cc3Cl)c[nH]c(=O)c2c2cc(-c3cn[nH]c3)ccc12
InChIKey: XKEASKIOEKUJCF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 463.37, ALogP 5.94, HBA 3, HBD 3, PSA 87.56, QED 0.28
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)c2ccc(OCCc3ccccn3)cc2/C1=[N+](/C)[O-]
InChIKey: ZLSVJOBNLADCBL-AZPGRJICSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in NIH3T3 cells by GAL4 transactivation assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 428.49, ALogP 4.01, HBA 5, HBD 0, PSA 74.49, QED 0.25
Compound (SMILES): N=C(N)NOCCNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2cccc3cnccc23)c1F
InChIKey: NAZGFTFVJXEZIV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin after 15 mins by standard chromogenic assay
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 494.91, ALogP 3.3, HBA 5, HBD 5, PSA 125.15, QED 0.13
Compound (SMILES): Cc1nccc(N2CCC(C(=O)N3CC[C@@H](CNS(=O)(=O)/C=C/c4ccc(Cl)s4)C3)CC2)n1
InChIKey: ZJIKRVGFKZZERW-YJJOXIQCSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 510.09, ALogP 3.16, HBA 7, HBD 1, PSA 95.5, QED 0.62
Compound (SMILES): N=C(N)NOCCNC(=O)Cc1c(Cl)ccc(NS(=O)(=O)c2ccccc2)c1F
InChIKey: XEUDJVXTZVCPSK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin after 15 mins by standard chromogenic assay
Measurement: Ki = 1281 nM (pChEMBL 5.889999866485596)
Descriptors: MW 443.89, ALogP 1.35, HBA 5, HBD 5, PSA 146.4, QED 0.17
Compound (SMILES): COC(=O)C1=C(c2ccccc2)c2ccc(OCCN3CCOCC3)cc2/C1=[N+](/C)[O-]
InChIKey: HLZHFYOVRWUAMQ-WJTDDFOZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in NIH3T3 cells by GAL4 transactivation assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 422.48, ALogP 2.32, HBA 6, HBD 0, PSA 74.07, QED 0.31
Compound (SMILES): Cc1nccc(N2CCC(C(=O)N3CC[C@H](CNS(=O)(=O)/C=C/c4ccc(Cl)s4)C3)CC2)n1
InChIKey: ZJIKRVGFKZZERW-MSGBMKDASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a
Measurement: IC50 = 718 nM (pChEMBL 6.139999866485596)
Descriptors: MW 510.09, ALogP 3.16, HBA 7, HBD 1, PSA 95.5, QED 0.62
Compound (SMILES): CC(C)(CNc1ccc(Cl)c(CC(=O)NCCONC(=N)N)c1F)c1ccccn1
InChIKey: XAUBSIHTLVRBTE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin after 15 mins by standard chromogenic assay
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 436.92, ALogP 2.34, HBA 5, HBD 5, PSA 125.15, QED 0.17
Compound (SMILES): CC(C)(CNc1ccc(Cl)c(CC(=O)NCCONC(=N)N)c1F)c1cccnc1
InChIKey: RMAUNYYVUZOEBQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin after 15 mins by standard chromogenic assay
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 436.92, ALogP 2.34, HBA 5, HBD 5, PSA 125.15, QED 0.17
Compound (SMILES): Cc1nccc(N2CCC(C(=O)N3CC[C@@H](CNS(=O)(=O)c4ccc(-c5ccc(Cl)s5)s4)C3)CC2)n1
InChIKey: LMPUFOVWGXBROO-KRWDZBQOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 566.17, ALogP 4.27, HBA 8, HBD 1, PSA 95.5, QED 0.46
Compound (SMILES): CC(C)OC(=O)C1=C(c2ccccc2)c2ccc(OCCN3CCOCC3)cc2/C1=[N+](/C)[O-]
InChIKey: HZJGOJRFUQKQFO-IMVLJIQESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in NIH3T3 cells by GAL4 transactivation assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 450.54, ALogP 3.09, HBA 6, HBD 0, PSA 74.07, QED 0.28
Compound (SMILES): N=C(N)NOCCNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccc(F)c3ccccc23)c1F
InChIKey: LSSPSEWHOYRDFX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin after 15 mins by standard chromogenic assay
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 511.91, ALogP 4.05, HBA 4, HBD 5, PSA 112.26, QED 0.09
Compound (SMILES): O=C(N1CCCC1)N1CC[C@H](CNS(=O)(=O)c2ccc(-c3ccc(Cl)s3)s2)C1
InChIKey: QVLLDGXZULDJFZ-CYBMUJFWSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 460.05, ALogP 3.95, HBA 5, HBD 1, PSA 69.72, QED 0.74
Compound (SMILES): N=C(N)NOCCNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccccn2)c1F
InChIKey: LLNRZRRTDNFXSV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin after 15 mins by standard chromogenic assay
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 444.85, ALogP 2.15, HBA 5, HBD 5, PSA 125.15, QED 0.17
Compound (SMILES): CC(C)NC(=O)C1=C(c2ccccc2)c2ccc(OCCN3CCOCC3)cc2/C1=[N+](/C)[O-]
InChIKey: PABDRXDANVHXTC-AZPGRJICSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in NIH3T3 cells by GAL4 transactivation assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 449.55, ALogP 2.67, HBA 5, HBD 1, PSA 76.87, QED 0.4
Compound (SMILES): O=C(N1CC[C@H](CNS(=O)(=O)c2ccc(-c3ccc(Cl)s3)s2)C1)N1CCC[C@H]1CN1CCCC1
InChIKey: PUGOCDAJBXFDDE-MSOLQXFVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 543.18, ALogP 4.41, HBA 6, HBD 1, PSA 72.96, QED 0.56
Compound (SMILES): N=C(N)NOCCNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2cnc3ccccc3c2)c1F
InChIKey: SDHFAYFTMCYDOB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin after 15 mins by standard chromogenic assay
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 494.91, ALogP 3.3, HBA 5, HBD 5, PSA 125.15, QED 0.13
Compound (SMILES): N=C(N)NOCCNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccc(Cl)cn2)c1F
InChIKey: RIZASLRZPYVOOR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin after 15 mins by standard chromogenic assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 479.29, ALogP 2.8, HBA 5, HBD 5, PSA 125.15, QED 0.15
Compound (SMILES): C/[N+]([O-])=C1\C(C(=O)NC2CC2)=C(c2ccccc2)c2ccc(OCCN3CCOCC3)cc21
InChIKey: HNGMJPXPBDKFKR-AZPGRJICSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in NIH3T3 cells by GAL4 transactivation assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 447.54, ALogP 2.42, HBA 5, HBD 1, PSA 76.87, QED 0.4
Compound (SMILES): C/[N+]([O-])=C1\C=C(c2ccccc2)c2ccc(OCCN3CCOCC3)cc21
InChIKey: VMNAVSTWRINRKP-FCQUAONHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in NIH3T3 cells by GAL4 transactivation assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 364.45, ALogP 2.77, HBA 4, HBD 0, PSA 47.77, QED 0.47
Compound (SMILES): N=C(N)NOCCNC(=O)Cc1c(Cl)ccc(NCC2(c3ccccn3)CC2)c1F
InChIKey: LIYGVYZZXXGPIG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin after 15 mins by standard chromogenic assay
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 434.9, ALogP 2.09, HBA 5, HBD 5, PSA 125.15, QED 0.17
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)c2ccc(OCCN3CCOCC3)cc2/C1=[N+](\C)[O-]
InChIKey: IPMKXUPPEBQHQL-LCUIJRPUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in NIH3T3 cells by GAL4 transactivation assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 436.51, ALogP 2.71, HBA 6, HBD 0, PSA 74.07, QED 0.29
Compound (SMILES): N=C(N)NOCCNC(=O)Cc1c(Cl)ccc(NCC2(c3cccnc3)CC2)c1F
InChIKey: FEKRCUYOLHODEZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin after 15 mins by standard chromogenic assay
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 434.9, ALogP 2.09, HBA 5, HBD 5, PSA 125.15, QED 0.17
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccccc2)c1F
InChIKey: PTZXMCCDZKPNFR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin after 15 mins by standard chromogenic assay
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 462.9, ALogP 4.83, HBA 4, HBD 3, PSA 80.04, QED 0.45
Compound (SMILES): Cc1cc(N)nc(C)c1CNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccccc2)c1F
InChIKey: FBBLKDUPIRTTHY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin after 15 mins by standard chromogenic assay
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 476.93, ALogP 5.14, HBA 4, HBD 3, PSA 80.04, QED 0.42
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccc(F)c3ccccc23)c1F
InChIKey: GPJIYMVTTVFTEO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin after 15 mins by standard chromogenic assay
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 530.95, ALogP 6.12, HBA 4, HBD 3, PSA 80.04, QED 0.24
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccc(Cl)cn2)c1F
InChIKey: ICIDKLQTWCPYFC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin after 15 mins by standard chromogenic assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 498.34, ALogP 4.88, HBA 5, HBD 3, PSA 92.93, QED 0.41
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccc(Cl)c[n+]2[O-])c1F
InChIKey: FQTRGRFZKPTFBR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin after 15 mins by standard chromogenic assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 514.34, ALogP 4.11, HBA 5, HBD 3, PSA 106.98, QED 0.31
Compound (SMILES): CCC(CC)Nc1nc(C)c(Oc2cc(C)ccn2)nc1C
InChIKey: SOCOWSRTCGCCFM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in IMR32 cells
Measurement: Ki = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 300.41, ALogP 4.19, HBA 5, HBD 1, PSA 59.93, QED 0.87
Compound (SMILES): CCc1nc(Oc2cc(C)ccn2)c(CC)nc1NC(CC)CC
InChIKey: UJPIOHATYVOVOE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in IMR32 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 328.46, ALogP 4.7, HBA 5, HBD 1, PSA 59.93, QED 0.76
Compound (SMILES): CCc1nc(Oc2cc(C)ccn2)c(CC)nc1NC(COC)COC
InChIKey: UTEQUUCZKPHPNW-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in IMR32 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 360.46, ALogP 3.17, HBA 7, HBD 1, PSA 78.39, QED 0.7
Compound (SMILES): CCCN(CCC)c1nc(CC)c(Oc2cc(C)ccn2)nc1CC
InChIKey: AVHWNDQSZCKEDJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in IMR32 cells
Measurement: Ki = 711 nM (pChEMBL 6.150000095367432)
Descriptors: MW 342.49, ALogP 4.72, HBA 5, HBD 0, PSA 51.14, QED 0.66
Compound (SMILES): CCCN(CCC)c1nc(C)c(Oc2cc(C)ccn2)nc1C
InChIKey: LABGPXJCAKDDDN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in IMR32 cells
Measurement: Ki = 1185 nM (pChEMBL 5.929999828338623)
Descriptors: MW 314.43, ALogP 4.22, HBA 5, HBD 0, PSA 51.14, QED 0.77
Compound (SMILES): CCCN(CC1CC1)c1nc(C)c(Oc2cc(C)ccn2)nc1C
InChIKey: WTNLDPKRAJDQIM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in IMR32 cells
Measurement: Ki = 1207 nM (pChEMBL 5.920000076293945)
Descriptors: MW 326.44, ALogP 4.22, HBA 5, HBD 0, PSA 51.14, QED 0.76
Compound (SMILES): CCc1nc(NC(CC)CC)c(CC)nc1Nc1ncc(Cl)cc1Cl
InChIKey: SPZYMZVLPWCGQG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in IMR32 cells
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 382.34, ALogP 5.65, HBA 5, HBD 2, PSA 62.73, QED 0.62
Compound (SMILES): CCc1nc(NC(CC)CC)c(CC)nc1Nc1c(Cl)cc(Cl)cc1Cl
InChIKey: UTONCNNCGVSCRX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in IMR32 cells
Measurement: Ki = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 415.8, ALogP 6.91, HBA 4, HBD 2, PSA 49.84, QED 0.49
Compound (SMILES): CCc1nc(NC(CC)CC)c(CC)nc1Nc1ccc(Cl)cc1
InChIKey: LJBCWDXTKWTFCE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in IMR32 cells
Measurement: Ki = 2703 nM (pChEMBL 5.570000171661377)
Descriptors: MW 346.91, ALogP 5.6, HBA 4, HBD 2, PSA 49.84, QED 0.65
Compound (SMILES): CCc1nc(NC(CC)CC)c(CC)nc1Nc1cccc(C)n1
InChIKey: NHLUIFIKRDTBRC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in IMR32 cells
Measurement: Ki = 3382 nM (pChEMBL 5.46999979019165)
Descriptors: MW 327.48, ALogP 4.65, HBA 5, HBD 2, PSA 62.73, QED 0.74
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1ccccc1OC
InChIKey: XLYUKWSGXILQAP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 285.3, ALogP 2.73, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): CCC(CC)Nc1nc(C)c(Nc2ncc(Cl)cc2Cl)nc1C
InChIKey: RGIVFAKJRTZQGY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in IMR32 cells
Measurement: Ki = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 354.29, ALogP 5.14, HBA 5, HBD 2, PSA 62.73, QED 0.75
Compound (SMILES): CCc1nc(NC(CC)CC)c(CC)nc1Nc1ccc(Cl)cc1Cl
InChIKey: LPDVLZKIALMVSI-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in IMR32 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 381.35, ALogP 6.25, HBA 4, HBD 2, PSA 49.84, QED 0.57
Compound (SMILES): CCc1nc(NC(CC)CC)c(CC)nc1Nc1cc(C)ccn1
InChIKey: ODTCNZCUTIESNJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in IMR32 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 327.48, ALogP 4.65, HBA 5, HBD 2, PSA 62.73, QED 0.74
Compound (SMILES): CCc1nc(NC(COC)COC)c(CC)nc1Nc1cc(C)ccn1
InChIKey: APLSMHUKAJIEEJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in IMR32 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 359.47, ALogP 3.12, HBA 7, HBD 2, PSA 81.19, QED 0.67
Compound (SMILES): CCc1nc(NC(COC)COC)c(CC)nc1Nc1ncc(Cl)cc1Cl
InChIKey: BPRPWSIDDAZAMV-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in IMR32 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 414.34, ALogP 4.12, HBA 7, HBD 2, PSA 81.19, QED 0.61
Compound (SMILES): CCc1nc(NC(CC)CC)c(CC)nc1Nc1ccccn1
InChIKey: HABJOEYHFWFMHS-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in IMR32 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 313.45, ALogP 4.34, HBA 5, HBD 2, PSA 62.73, QED 0.76
Compound (SMILES): CCc1nc(NC(CC)CC)c(CC)nc1Nc1ncccc1[N+](=O)[O-]
InChIKey: GLTYGQZUPWFIAB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in IMR32 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 4.25, HBA 7, HBD 2, PSA 105.87, QED 0.51
Compound (SMILES): CCc1nc(NC(CC)CC)c(CC)nc1Nc1ccc([N+](=O)[O-])cn1
InChIKey: DUUQGQLLFQEBIG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in IMR32 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 4.25, HBA 7, HBD 2, PSA 105.87, QED 0.51
Compound (SMILES): CCc1nc(NC(CC)CC)c(CC)nc1Nc1c(C)cc(C)c2nsnc12
InChIKey: IXMRKADNZIDZKT-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in IMR32 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 398.58, ALogP 5.57, HBA 7, HBD 2, PSA 75.62, QED 0.52
Compound (SMILES): CCc1nc(Oc2cc(C)ccn2)c(CC)nc1NC(CC)c1ccccc1
InChIKey: MQLZABXNLPPZBU-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in IMR32 cells
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 376.5, ALogP 5.66, HBA 5, HBD 1, PSA 59.93, QED 0.55
Compound (SMILES): CCc1nc(Oc2cc(C)ccn2)c(CC)nc1NC(C)c1ccccc1
InChIKey: SINICVYFWKASAP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in IMR32 cells
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 362.48, ALogP 5.27, HBA 5, HBD 1, PSA 59.93, QED 0.62
Compound (SMILES): CCOCC(Nc1nc(CC)c(Oc2cc(C)ccn2)nc1CC)c1ccccc1
InChIKey: ZYVUTMAUPHRUIF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in IMR32 cells
Measurement: Ki = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 406.53, ALogP 5.29, HBA 6, HBD 1, PSA 69.16, QED 0.49
Compound (SMILES): CCc1nc(Oc2cc(C)ccn2)c(CC)nc1NC(c1ccccc1)C(C)C
InChIKey: OVYMAROKNXYMIK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in IMR32 cells
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 390.53, ALogP 5.91, HBA 5, HBD 1, PSA 59.93, QED 0.52
Compound (SMILES): CCC(Nc1nc(C)c(Oc2cc(C)ccn2)nc1C)c1ccccc1
InChIKey: WREQFRHVBVFFIS-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in IMR32 cells
Measurement: Ki = 2123 nM (pChEMBL 5.670000076293945)
Descriptors: MW 348.45, ALogP 5.15, HBA 5, HBD 1, PSA 59.93, QED 0.67
Compound (SMILES): Cc1ccnc(Oc2nc(C)c(NC(c3ccccc3)C(C)C)nc2C)c1
InChIKey: FNPQLDDEJNBIMV-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in IMR32 cells
Measurement: Ki = 2376 nM (pChEMBL 5.619999885559082)
Descriptors: MW 362.48, ALogP 5.4, HBA 5, HBD 1, PSA 59.93, QED 0.64
Compound (SMILES): CCc1nc(Oc2ncccc2C)c(CC)nc1NC(CC)c1ccccc1
InChIKey: BCBJNWHOTOYKGN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in IMR32 cells
Measurement: Ki = 2434 nM (pChEMBL 5.610000133514404)
Descriptors: MW 376.5, ALogP 5.66, HBA 5, HBD 1, PSA 59.93, QED 0.55
Compound (SMILES): CCc1nc(Oc2cc(C)ccn2)c(CC)nc1NC(CO)c1ccccc1
InChIKey: VTCADMPFZDCETP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in IMR32 cells
Measurement: Ki = 4688 nM (pChEMBL 5.329999923706055)
Descriptors: MW 378.48, ALogP 4.24, HBA 6, HBD 2, PSA 80.16, QED 0.61
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1ccc(F)cc1
InChIKey: KIAPWMKFHIKQOZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 273.26, ALogP 2.86, HBA 3, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): CCc1nc(Oc2cc(C)ccn2)c(CC)nc1NC(COC(C)C)c1ccccc1
InChIKey: OLYJMQZJBSEVGY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in IMR32 cells
Measurement: Ki = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 420.56, ALogP 5.68, HBA 6, HBD 1, PSA 69.16, QED 0.46
Compound (SMILES): CCc1nc(Oc2cc(C)ccn2)c(CC)nc1NC(COC)c1ccccc1
InChIKey: VNBMFWKQQFOHHG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in IMR32 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 392.5, ALogP 4.9, HBA 6, HBD 1, PSA 69.16, QED 0.56
Compound (SMILES): CCc1nc(NC(CC)c2ccccc2)c(CC)nc1Nc1ncc(Cl)cc1Cl
InChIKey: NIMHOJJVTQKDIQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in IMR32 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 430.38, ALogP 6.61, HBA 5, HBD 2, PSA 62.73, QED 0.42
Compound (SMILES): CCc1nc(NC(C)c2ccccc2)c(CC)nc1Nc1ncc(Cl)cc1Cl
InChIKey: LDEKKTLRXJSKCX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in IMR32 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 416.36, ALogP 6.22, HBA 5, HBD 2, PSA 62.73, QED 0.48
Compound (SMILES): CCc1nc(Oc2cc(C)ccn2)c(CC)nc1N[C@H]1c2ccccc2C[C@H]1O
InChIKey: REIZDIHXIMBMRP-CTNGQTDRSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in IMR32 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 390.49, ALogP 4.17, HBA 6, HBD 2, PSA 80.16, QED 0.66
Compound (SMILES): CCO[C@H]1Cc2ccccc2[C@H]1Nc1nc(CC)c(Oc2cc(C)ccn2)nc1CC
InChIKey: ZMRNNGNFCBYSLG-JTHBVZDNSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in IMR32 cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 418.54, ALogP 5.21, HBA 6, HBD 1, PSA 69.16, QED 0.54
Compound (SMILES): CCc1nc(Oc2cc(C)ccn2)c(CC)nc1N[C@@H]1c2ccccc2C[C@@H]1OCCF
InChIKey: CZDYVVMDBOUYST-JTHBVZDNSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in IMR32 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 436.53, ALogP 5.16, HBA 6, HBD 1, PSA 69.16, QED 0.5
Compound (SMILES): CCc1nc(Oc2ccccn2)c(CC)nc1N[C@@H]1c2ccccc2C[C@@H]1OCCF
InChIKey: RLOIJQIGCDMWFP-RBBKRZOGSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in IMR32 cells
Measurement: Ki = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 422.5, ALogP 4.85, HBA 6, HBD 1, PSA 69.16, QED 0.53
Compound (SMILES): CCc1nc(Oc2cc(C)ccn2)c(CC)nc1N[C@@H]1c2ccccc2C[C@@H]1OC(C)=O
InChIKey: HRDRFPBINRORRQ-JTHBVZDNSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in IMR32 cells
Measurement: Ki = 2021 nM (pChEMBL 5.690000057220459)
Descriptors: MW 432.52, ALogP 4.74, HBA 7, HBD 1, PSA 86.23, QED 0.54
Compound (SMILES): CCO[C@@H]1Cc2ccccc2[C@@H]1Nc1nc(CC)c(Oc2cc(C)ccn2)nc1CC
InChIKey: ZMRNNGNFCBYSLG-GGAORHGYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in IMR32 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 418.54, ALogP 5.21, HBA 6, HBD 1, PSA 69.16, QED 0.54
Compound (SMILES): CCO[C@H]1Cc2ccccc2[C@@H]1Nc1nc(CC)c(Oc2cc(C)ccn2)nc1CC
InChIKey: ZMRNNGNFCBYSLG-GMAHTHKFSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in IMR32 cells
Measurement: Ki = 5473 nM (pChEMBL 5.260000228881836)
Descriptors: MW 418.54, ALogP 5.21, HBA 6, HBD 1, PSA 69.16, QED 0.54
Compound (SMILES): CCO[C@@H]1Cc2ccccc2[C@H]1Nc1nc(CC)c(Oc2cc(C)ccn2)nc1CC
InChIKey: ZMRNNGNFCBYSLG-FYYLOGMGSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in IMR32 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 418.54, ALogP 5.21, HBA 6, HBD 1, PSA 69.16, QED 0.54
Compound (SMILES): CCO[C@H]1Cc2ccccc2[C@H]1Nc1nc(CC)c(Oc2cccc(C)c2)nc1CC
InChIKey: DMQLXMXYNAJBCN-BJKOFHAPSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in IMR32 cells
Measurement: Ki = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 417.55, ALogP 5.82, HBA 5, HBD 1, PSA 56.27, QED 0.5
Compound (SMILES): CCCO[C@H]1Cc2ccccc2[C@H]1Nc1nc(CC)c(Oc2cc(C)ccn2)nc1CC
InChIKey: JRZYFNWKXMUXEA-LADGPHEKSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in IMR32 cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 432.57, ALogP 5.6, HBA 6, HBD 1, PSA 69.16, QED 0.47
Compound (SMILES): CCc1nc(Oc2cc(C)ccn2)c(CC)nc1N[C@@H]1c2ccccc2C[C@@H]1OC(C)C
InChIKey: SKFGLBGENUOICG-LADGPHEKSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in IMR32 cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 432.57, ALogP 5.6, HBA 6, HBD 1, PSA 69.16, QED 0.5
Compound (SMILES): CCc1nc(Oc2cc(C)ccn2)c(CC)nc1N[C@@H]1c2ccccc2C[C@@H]1OC
InChIKey: GCCNDJMGLBASBD-RBBKRZOGSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in IMR32 cells
Measurement: Ki = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 404.51, ALogP 4.82, HBA 6, HBD 1, PSA 69.16, QED 0.61
Compound (SMILES): CCc1nc(N(C)[C@@H]2c3ccccc3C[C@@H]2OC)c(CC)nc1Oc1cc(C)ccn1
InChIKey: IOXFDQSXOBRTCR-JTHBVZDNSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in IMR32 cells
Measurement: Ki = 1261 nM (pChEMBL 5.900000095367432)
Descriptors: MW 418.54, ALogP 4.85, HBA 6, HBD 0, PSA 60.37, QED 0.55
Compound (SMILES): CCO[C@H]1Cc2ccccc2[C@H]1Nc1nc(C)c(Oc2cc(C)ccn2)nc1C
InChIKey: VKFYEHRFXBMZJK-PZJWPPBQSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in IMR32 cells
Measurement: Ki = 1217 nM (pChEMBL 5.920000076293945)
Descriptors: MW 390.49, ALogP 4.7, HBA 6, HBD 1, PSA 69.16, QED 0.66
Compound (SMILES): Cc1ccnc(Oc2nc(C)c(N[C@@H]3c4ccccc4C[C@@H]3Oc3nc(C)cnc3C)nc2C)c1
InChIKey: DJZUDIXXYGBMFU-LADGPHEKSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in IMR32 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 468.56, ALogP 5.15, HBA 8, HBD 1, PSA 94.94, QED 0.41
Compound (SMILES): Cc1ccnc(Oc2nc(C)c(N[C@@H]3c4ccccc4C[C@@H]3OC(C)C)nc2C)c1
InChIKey: DKFKFEAWFWGNOM-RBBKRZOGSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in IMR32 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 404.51, ALogP 5.09, HBA 6, HBD 1, PSA 69.16, QED 0.62
Compound (SMILES): CCO[C@H]1Cc2ccccc2[C@H]1Nc1nc(CC)c(Oc2cc(CC)ccn2)nc1CC
InChIKey: QJHDQBSLVVDKTN-LADGPHEKSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in IMR32 cells
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 432.57, ALogP 5.47, HBA 6, HBD 1, PSA 69.16, QED 0.48
Compound (SMILES): CCO[C@H]1Cc2ccccc2[C@H]1Nc1nc(CC)c(Oc2ncccc2C)nc1CC
InChIKey: DELOIKUHVLMGAZ-FCHUYYIVSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in IMR32 cells
Measurement: Ki = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 418.54, ALogP 5.21, HBA 6, HBD 1, PSA 69.16, QED 0.54
Compound (SMILES): CCO[C@H]1Cc2ccccc2[C@H]1Nc1nc(CC)c(Oc2ccc(C)cn2)nc1CC
InChIKey: OROWAFDBBMNLPV-JTHBVZDNSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in IMR32 cells
Measurement: Ki = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 418.54, ALogP 5.21, HBA 6, HBD 1, PSA 69.16, QED 0.54
Compound (SMILES): CCO[C@H]1Cc2ccccc2[C@H]1Nc1nc(CC)c(Oc2cccc(C)n2)nc1CC
InChIKey: HZDVPISTKNEOJS-JTHBVZDNSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in IMR32 cells
Measurement: Ki = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 418.54, ALogP 5.21, HBA 6, HBD 1, PSA 69.16, QED 0.54
Compound (SMILES): CCc1nc(Oc2cc(C)ccn2)c(CC)nc1N[C@@H]1c2ccccc2C[C@@H]1OC1CCCC1
InChIKey: NJISJKWUAGTCPC-AZGAKELHSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in IMR32 cells
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 458.61, ALogP 6.13, HBA 6, HBD 1, PSA 69.16, QED 0.44
Compound (SMILES): CCc1nc(Oc2cc(C)ccn2)c(CC)nc1N[C@@H]1c2ccccc2C[C@@H]1OC1CCOCC1
InChIKey: XGGKUCGJWXDILN-AZGAKELHSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in IMR32 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 474.61, ALogP 5.37, HBA 7, HBD 1, PSA 78.39, QED 0.47
Compound (SMILES): CCc1nc(Oc2cc(C)ccn2)c(CC)nc1N[C@@H]1c2ccccc2C[C@@H]1OCCO
InChIKey: GCBNYKFTHPFEKE-JTHBVZDNSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in IMR32 cells
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 434.54, ALogP 4.18, HBA 7, HBD 2, PSA 89.39, QED 0.52
Compound (SMILES): CCO[C@H]1Cc2ccccc2[C@H]1Nc1nc(CC)c(Oc2cc(C)cc(C)n2)nc1CC
InChIKey: OHGDKOGPXYYKAS-LADGPHEKSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in IMR32 cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 432.57, ALogP 5.52, HBA 6, HBD 1, PSA 69.16, QED 0.51
Compound (SMILES): CCc1nc(Oc2cc(C)ccn2)c(CC)nc1N[C@@H]1c2ccccc2C[C@@H]1OC1CC1
InChIKey: LQZHSSVWXFJEPH-LADGPHEKSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in IMR32 cells
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 430.55, ALogP 5.35, HBA 6, HBD 1, PSA 69.16, QED 0.52
Compound (SMILES): CCCO[C@H]1Cc2ccccc2[C@H]1Nc1nc(CC)c(Oc2cc(C)cc(C)n2)nc1CC
InChIKey: VVEXSQRBCQXPAV-UKILVPOCSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in IMR32 cells
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 446.6, ALogP 5.91, HBA 6, HBD 1, PSA 69.16, QED 0.44
Compound (SMILES): CCc1nc(Oc2cc(C)ncn2)c(CC)nc1N[C@@H]1c2ccccc2C[C@@H]1OCCF
InChIKey: PFCPSCXSKDSMJY-RBBKRZOGSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in IMR32 cells
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 437.52, ALogP 4.56, HBA 7, HBD 1, PSA 82.05, QED 0.53
Compound (SMILES): CCO[C@H]1Cc2ccccc2[C@H]1Nc1nc(CC)c(Nc2cc(C)ccn2)nc1CC
InChIKey: QOCSJPNHPYALAG-JTHBVZDNSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in IMR32 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 417.56, ALogP 5.16, HBA 6, HBD 2, PSA 71.96, QED 0.53
Compound (SMILES): CC(=O)c1ccc(-c2ccc(CC3(C)SC(=O)C(C)=C3O)cc2)cc1
InChIKey: KPRDRIQXWXYRGZ-UHFFFAOYSA-N
Target: Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNG3
Assay: Inhibition of Mycobacterium tuberculosis FabH
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 352.46, ALogP 4.96, HBA 4, HBD 1, PSA 54.37, QED 0.79
Compound (SMILES): CCc1nc(N[C@@H]2c3ccccc3C[C@@H]2OCCF)c(CC)nc1Nc1ncc(Cl)cc1Cl
InChIKey: WIMVCPNLHBNSFE-LEWJYISDSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in IMR32 cells
Measurement: Ki = 1733 nM (pChEMBL 5.760000228881836)
Descriptors: MW 490.41, ALogP 6.11, HBA 6, HBD 2, PSA 71.96, QED 0.38
Compound (SMILES): CCc1nc(N(C)c2ncc(Cl)cc2Cl)c(CC)nc1N[C@@H]1c2ccccc2C[C@@H]1OCCF
InChIKey: AXRGGNRDBYIQOI-FCHUYYIVSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in IMR32 cells
Measurement: Ki = 1208 nM (pChEMBL 5.920000076293945)
Descriptors: MW 504.44, ALogP 6.14, HBA 6, HBD 1, PSA 63.17, QED 0.38
Compound (SMILES): CCc1nc(N(CC)c2ncc(Cl)cc2Cl)c(CC)nc1N[C@@H]1c2ccccc2C[C@@H]1OCCF
InChIKey: KSIADLUJUXBOCA-XZOQPEGZSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in IMR32 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 518.46, ALogP 6.53, HBA 6, HBD 1, PSA 63.17, QED 0.33
Compound (SMILES): COC(=O)c1ccc(Cl)cc1NC(=O)c1ccccc1OC
InChIKey: DYKDDVUDQHGXHA-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Leuconostoc mesenteroides
UniProt: P11411
Assay: PUBCHEM_BIOASSAY: G6DPH counterscreen for TbHK1 inhibitors - Analogues series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2230, AID2600, AID449725, AID492951]
Measurement: IC50  25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 319.74, ALogP 3.39, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): CC1=C(O)C(C)(Cc2ccc(-c3ccc(-c4ccccc4)cc3)cc2)SC1=O
InChIKey: KORWPZLFVYKIER-UHFFFAOYSA-N
Target: Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNG3
Assay: Inhibition of Mycobacterium tuberculosis FabH
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 386.52, ALogP 6.43, HBA 3, HBD 1, PSA 37.3, QED 0.56
Compound (SMILES): COC(=O)c1ccc(Cl)cc1NC(=O)c1ccc(Cl)cc1
InChIKey: RPWGOHXBTFNPKI-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 324.16, ALogP 4.03, HBA 3, HBD 1, PSA 55.4, QED 0.87