lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc(CC(=O)N[C@H](C(=O)O)C(C)C)cc2Br)ccc1O
InChIKey: QDOUMGDWMBUGEC-FQEVSTJZSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Binding affinity at human thyroid hormone receptor alpha 1 expressed in CHOK1 cells
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 543.25, ALogP 5.6, HBA 4, HBD 3, PSA 95.86, QED 0.4
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc(CC(=O)N[C@@H](C(=O)O)C(C)C)cc2Br)ccc1O
InChIKey: QDOUMGDWMBUGEC-HXUWFJFHSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Binding affinity at human thyroid hormone receptor alpha 1 expressed in CHOK1 cells
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 543.25, ALogP 5.6, HBA 4, HBD 3, PSA 95.86, QED 0.4
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc(CC(=O)N[C@H](C(=O)O)c3ccccc3)cc2Br)ccc1O
InChIKey: RTHIDWPAXBKXPV-QHCPKHFHSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Binding affinity at human thyroid hormone receptor alpha 1 expressed in CHOK1 cells
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 577.27, ALogP 6.32, HBA 4, HBD 3, PSA 95.86, QED 0.29
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc(CC(=O)N[C@@H](C(=O)O)c3ccccc3)cc2Br)ccc1O
InChIKey: RTHIDWPAXBKXPV-HSZRJFAPSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Binding affinity at human thyroid hormone receptor alpha 1 expressed in CHOK1 cells
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 577.27, ALogP 6.32, HBA 4, HBD 3, PSA 95.86, QED 0.29
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc(CC(=O)N[C@@H](CC(=O)O)C(=O)O)cc2Br)ccc1O
InChIKey: PVUIJHOHMVLYQT-INIZCTEOSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Binding affinity at human thyroid hormone receptor alpha 1 expressed in CHOK1 cells
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 559.21, ALogP 4.42, HBA 5, HBD 4, PSA 133.16, QED 0.36
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc(CC(=O)N[C@H](CC(=O)O)C(=O)O)cc2Br)ccc1O
InChIKey: PVUIJHOHMVLYQT-MRXNPFEDSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Binding affinity at human thyroid hormone receptor alpha 1 expressed in CHOK1 cells
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 559.21, ALogP 4.42, HBA 5, HBD 4, PSA 133.16, QED 0.36
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc(CC(=O)N[C@H](C(=O)O)C(C)C)cc2Br)cc(F)c1O
InChIKey: MBDWXBYHNXYRAW-IBGZPJMESA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Binding affinity at human thyroid hormone receptor alpha 1 expressed in CHOK1 cells
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 561.24, ALogP 5.74, HBA 4, HBD 3, PSA 95.86, QED 0.38
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc(CC(=O)N[C@H](C(=O)O)C(C)C)cc2Br)cc(Cl)c1O
InChIKey: LETOFLYMWYPOIY-IBGZPJMESA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Binding affinity at human thyroid hormone receptor alpha 1 expressed in CHOK1 cells
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 577.7, ALogP 6.25, HBA 4, HBD 3, PSA 95.86, QED 0.34
Compound (SMILES): Cc1cc(Oc2c(Br)cc(CC(=O)N[C@H](C(=O)O)C(C)C)cc2Br)cc(C(C)C)c1O
InChIKey: QIPJDYIHXFNJAE-FQEVSTJZSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Binding affinity at human thyroid hormone receptor alpha 1 expressed in CHOK1 cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 557.28, ALogP 5.91, HBA 4, HBD 3, PSA 95.86, QED 0.38
Compound (SMILES): Nc1nc(O)c2ncn(CCCCC(F)(F)P(=O)(O)O)c2n1
InChIKey: JANQQPWTLXUSCD-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Compound was evaluated for inhibition of PNP-catalyzed inosine phosphorylation in human erythrocyte
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 337.22, ALogP 1.05, HBA 7, HBD 4, PSA 147.38, QED 0.45
Compound (SMILES): Nc1nc2c(CCCCC(F)(F)P(=O)(O)O)c[nH]c2c(=O)[nH]1
InChIKey: OISKFAFOKMNXNK-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Binding affinity to calf recombinant PNP Phe200Trp mutant expressed in Escherichia coli BL21 (DE3) by competitive binding fluorimetric analysis in presence of (S)-PMP-Ada
Measurement: Kd = 0.1 nM (pChEMBL 10)
Descriptors: MW 336.24, ALogP 1.32, HBA 4, HBD 5, PSA 145.09, QED 0.4
Compound (SMILES): Nc1nc2c(CCCC(F)(F)P(=O)(O)O)c[nH]c2c(=O)[nH]1
InChIKey: RPSJMYPIWSSFQA-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human PNP in presence of 1 mM phosphate
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 322.21, ALogP 0.93, HBA 4, HBD 5, PSA 145.09, QED 0.52
Compound (SMILES): Nc1nc2c(CCCCCC(F)(F)P(=O)(O)O)c[nH]c2c(=O)[nH]1
InChIKey: OUWQMLDMMGTQER-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human PNP in presence of 1 mM phosphate
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 350.26, ALogP 1.71, HBA 4, HBD 5, PSA 145.09, QED 0.38
Compound (SMILES): COC(=O)C(CC1(C)CC2CCC1CC2C(C)(C)CCNC(=O)CCC(C)C)C(=O)OC
InChIKey: MYSGDFWHXRUYHX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of iodoacetamide-fluorescein-labeled SRC3 from ERalpha by TR-FRET assay
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 451.65, ALogP 4.75, HBA 5, HBD 1, PSA 81.7, QED 0.36
Compound (SMILES): COC(=O)C(CC1(C)CC2CCC1CC2C(C)(C)CCNC(=O)CCC(C)C)C(=O)O
InChIKey: XFCUISZFGUBJPI-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of iodoacetamide-fluorescein-labeled SRC3 from ERalpha by TR-FRET assay
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 437.62, ALogP 4.66, HBA 4, HBD 2, PSA 92.7, QED 0.36
Compound (SMILES): COC(=O)C(N)CC1(C)CC2CCC1CC2C(C)(C)CCNC(=O)CCC(C)C
InChIKey: UASYBMLHVWZBST-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of iodoacetamide-fluorescein-labeled SRC3 from ERalpha by TR-FRET assay
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 408.63, ALogP 4.29, HBA 4, HBD 2, PSA 81.42, QED 0.53
Compound (SMILES): COC(=O)C(=CC1(C)CC2C=CC1CC2C(C)(C)CCNC(=O)CCC(C)C)C(=O)OC
InChIKey: OJZBQLXSVGNHBY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of iodoacetamide-fluorescein-labeled SRC3 from ERalpha by TR-FRET assay
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 447.62, ALogP 4.45, HBA 5, HBD 1, PSA 81.7, QED 0.18
Compound (SMILES): COC(=O)C(CC1(C)CC2CCC1CC2C(C)(C)CCNC(=O)CCC(C)C)NC(=O)OCc1ccccc1
InChIKey: CJMKLXDZWAIISD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of iodoacetamide-fluorescein-labeled SRC3 from ERalpha by TR-FRET assay
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 542.76, ALogP 6.26, HBA 5, HBD 2, PSA 93.73, QED 0.29
Compound (SMILES): CC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CC(C)C)CC(C)C)cc3n2CCCN)cc1
InChIKey: HFCDCALJUCRELK-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 463.63, ALogP 5.09, HBA 6, HBD 2, PSA 93.25, QED 0.39
Compound (SMILES): CCOC(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccccn2)CC1
InChIKey: PHGVYKVBWHVXMK-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from cloned human delta opioid receptor
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 390.49, ALogP 3.86, HBA 5, HBD 0, PSA 60.25, QED 0.66
Compound (SMILES): N[C@@H](CSCC1c2ccccc2-c2ccccc21)C(=O)O
InChIKey: SFRBQYRAZQGDPW-INIZCTEOSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 assessed as inhibition ATP hydrolysis by ATPase assay
Measurement: IC50 > 63000 nM (pChEMBL 4.201000213623047)
Descriptors: MW 299.39, ALogP 2.94, HBA 3, HBD 2, PSA 63.32, QED 0.89
Compound (SMILES): N[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@H]1c1ccc(F)cc1
InChIKey: GWMPMXXJEAVCDZ-YJBOKZPZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 426.42, ALogP 2.64, HBA 6, HBD 2, PSA 101.45, QED 0.67
Compound (SMILES): COc1ccccc1[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@@H]1N
InChIKey: VCHCNXOIPHDGLQ-QAPCUYQASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 438.46, ALogP 2.51, HBA 7, HBD 2, PSA 110.68, QED 0.63
Compound (SMILES): COc1ccccc1[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@@H]1N
InChIKey: VCHCNXOIPHDGLQ-YJBOKZPZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 438.46, ALogP 2.51, HBA 7, HBD 2, PSA 110.68, QED 0.63
Compound (SMILES): N[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@H]1c1ccccc1
InChIKey: HSDXRVDGNNEUNW-YJBOKZPZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 408.43, ALogP 2.5, HBA 6, HBD 2, PSA 101.45, QED 0.69
Compound (SMILES): Nc1ccc([C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)C[C@@H]2N)cc1
InChIKey: SYRBZUQRQPSKJY-YJBOKZPZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 423.45, ALogP 2.08, HBA 7, HBD 3, PSA 127.47, QED 0.55
Compound (SMILES): CC(C)c1ccc([C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)C[C@@H]2N)cc1
InChIKey: YENFXTHFLMOIAQ-RXVVDRJESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 450.51, ALogP 3.62, HBA 6, HBD 2, PSA 101.45, QED 0.62
Compound (SMILES): COC(=O)c1ccc([C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)C[C@@H]2N)cc1
InChIKey: BGCBNMVZAIPJRP-LPHOPBHVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 466.47, ALogP 2.29, HBA 8, HBD 2, PSA 127.75, QED 0.55
Compound (SMILES): COc1ccc([C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)C[C@@H]2N)cc1
InChIKey: GHJQPYXMXWLRCK-LPHOPBHVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 438.46, ALogP 2.51, HBA 7, HBD 2, PSA 110.68, QED 0.63
Compound (SMILES): N[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIKey: LEVQUAMFJJJRCG-UGSOOPFHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 477.32, ALogP 3.81, HBA 6, HBD 2, PSA 101.45, QED 0.59
Compound (SMILES): CN(C)c1ccc([C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)C[C@@H]2N)cc1
InChIKey: IVLRZGQOMWJGOW-PXNSSMCTSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 451.5, ALogP 2.57, HBA 7, HBD 2, PSA 104.69, QED 0.61
Compound (SMILES): N[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@H]1c1ccc(O)cc1
InChIKey: JWVQBGHTIYQVCM-YJBOKZPZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 424.43, ALogP 2.21, HBA 7, HBD 3, PSA 121.68, QED 0.59
Compound (SMILES): COc1ccc2cc(-c3nc(-c4ccc([S+](C)[O-])cc4)n(C)c3-c3ccncc3)ccc2c1
InChIKey: BFLSLPWACMHGTI-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 kinase by autophosphorylation assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 453.57, ALogP 5.72, HBA 5, HBD 0, PSA 63, QED 0.32
Compound (SMILES): COc1ccc2cc(-c3c(-c4ccncc4)nc(-c4ccc([S+](C)[O-])cc4)n3C)ccc2c1
InChIKey: GVSGFNAEUPRUIM-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 kinase by autophosphorylation assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 453.57, ALogP 5.72, HBA 5, HBD 0, PSA 63, QED 0.32
Compound (SMILES): COc1ccc2cc(-c3c(-c4ccncc4)nc(-c4ccc(SC)cc4C)n3C)ccc2c1
InChIKey: RJIADKACBPYYFS-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 451.6, ALogP 7.01, HBA 5, HBD 0, PSA 39.94, QED 0.27
Compound (SMILES): COc1ccc2cc(-c3c(-c4ccncc4)nc(-c4ccc([S+](C)[O-])cc4C)n3C)ccc2c1
InChIKey: BARYYLFEOIUPEY-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 467.59, ALogP 6.02, HBA 5, HBD 0, PSA 63, QED 0.3
Compound (SMILES): COc1ccc2cc(-c3c(-c4ccncc4)nc(-c4ccc(S(C)(=O)=O)cc4C)n3C)ccc2c1
InChIKey: ZDSNJSQTPLXCSG-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 483.59, ALogP 5.69, HBA 6, HBD 0, PSA 74.08, QED 0.32
Compound (SMILES): N[C@H](C(=O)N1Cc2ccccc2C1)C12CC3CC(CC(O)(C3)C1)C2
InChIKey: GEMKNHBZBCPKAL-FCESLPICSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 326.44, ALogP 2.19, HBA 3, HBD 2, PSA 66.56, QED 0.88
Compound (SMILES): C[C@H](Cc1ccc2[nH]c(C(=O)NCc3nccs3)cc2c1)NC[C@H](O)c1ccc(O)c(CO)c1
InChIKey: OGINPBJQJGLWLK-CMJOXMDJSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant adrenergic beta-2 receptor expressed in CHO cells assessed as elevation in cAMP levels
Measurement: EC50 = 0.031 nM (pChEMBL 10.510000228881836)
Descriptors: MW 480.59, ALogP 3.01, HBA 7, HBD 6, PSA 130.5, QED 0.21
Compound (SMILES): CC(=O)Nc1cc(C)c(-c2nnc3n2N=C(c2cc(F)c(Cl)cc2Cl)/C(=C/c2ccccc2Cl)S3)s1
InChIKey: XFEZKJCBFNSFOG-UWVJOHFNSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 3284 nM (pChEMBL 5.480000019073486)
Descriptors: MW 578.91, ALogP 7.77, HBA 7, HBD 1, PSA 72.17, QED 0.25
Compound (SMILES): Cc1cc(NC(=O)CCl)sc1-c1nnc2n1N=C(c1cc(F)c(Cl)cc1Cl)/C(=C/c1ccccc1Cl)S2
InChIKey: DLLHBSCJYVRSNB-WSVATBPTSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 613.35, ALogP 7.99, HBA 7, HBD 1, PSA 72.17, QED 0.18
Compound (SMILES): CC(=O)Nc1cc(C)c(-c2nnc3n2N=C(c2cc(F)c(Cl)cc2Cl)/C(=C/c2ccc(Cl)cc2)S3)s1
InChIKey: KFCZKCFNGBMACQ-UWVJOHFNSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 3386 nM (pChEMBL 5.46999979019165)
Descriptors: MW 578.91, ALogP 7.77, HBA 7, HBD 1, PSA 72.17, QED 0.25
Compound (SMILES): Cc1cc(NC(=O)CCl)sc1-c1nnc2n1N=C(c1cc(F)c(Cl)cc1Cl)/C(=C/c1ccc(Cl)cc1)S2
InChIKey: MMKYUZDIEUBNFS-WSVATBPTSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 2968 nM (pChEMBL 5.53000020980835)
Descriptors: MW 613.35, ALogP 7.99, HBA 7, HBD 1, PSA 72.17, QED 0.18
Compound (SMILES): CC(=O)Nc1cc(C)c(-c2nnc3n2N=C(c2cc(F)c(Cl)cc2Cl)/C(=C/c2cccc([N+](=O)[O-])c2)S3)s1
InChIKey: UDZCVHOUMWMGBP-UWVJOHFNSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 3046 nM (pChEMBL 5.519999980926514)
Descriptors: MW 589.46, ALogP 7.03, HBA 9, HBD 1, PSA 115.31, QED 0.15
Compound (SMILES): Cc1cc(NC(=O)CCl)sc1-c1nnc2n1N=C(c1cc(F)c(Cl)cc1Cl)/C(=C/c1cccc([N+](=O)[O-])c1)S2
InChIKey: AADNAGOZXXREIF-WSVATBPTSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 3074 nM (pChEMBL 5.510000228881836)
Descriptors: MW 623.91, ALogP 7.25, HBA 9, HBD 1, PSA 115.31, QED 0.1
Compound (SMILES): CC(=O)Nc1cc(-c2ccccc2)c(-c2nnc3n2N=C(c2cc(F)c(Cl)cc2Cl)/C(=C/c2ccccc2)S3)s1
InChIKey: CRNLIDJMKWFHLG-MSXFZWOLSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 1452 nM (pChEMBL 5.840000152587891)
Descriptors: MW 606.54, ALogP 8.48, HBA 7, HBD 1, PSA 72.17, QED 0.2
Compound (SMILES): O=C(CCl)Nc1cc(-c2ccccc2)c(-c2nnc3n2N=C(c2cc(F)c(Cl)cc2Cl)/C(=C/c2ccccc2)S3)s1
InChIKey: KHBUBILTILJRKY-KSEXSDGBSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 2486 nM (pChEMBL 5.599999904632568)
Descriptors: MW 640.98, ALogP 8.7, HBA 7, HBD 1, PSA 72.17, QED 0.15
Compound (SMILES): CC(=O)Nc1cc(-c2ccccc2)c(-c2nnc3n2N=C(c2cc(F)c(Cl)cc2Cl)/C(=C/c2ccccc2Cl)S3)s1
InChIKey: WPGMIZMIKIKBCY-MYKKPKGFSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 2464 nM (pChEMBL 5.610000133514404)
Descriptors: MW 640.98, ALogP 9.13, HBA 7, HBD 1, PSA 72.17, QED 0.19
Compound (SMILES): O=C(CCl)Nc1cc(-c2ccccc2)c(-c2nnc3n2N=C(c2cc(F)c(Cl)cc2Cl)/C(=C/c2ccccc2Cl)S3)s1
InChIKey: LZZHYKIONUDZDT-RMORIDSASA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 2458 nM (pChEMBL 5.610000133514404)
Descriptors: MW 675.43, ALogP 9.35, HBA 7, HBD 1, PSA 72.17, QED 0.14
Compound (SMILES): CC(=O)Nc1cc(-c2ccccc2)c(-c2nnc3n2N=C(c2cc(F)c(Cl)cc2Cl)/C(=C/c2ccc(Cl)cc2)S3)s1
InChIKey: BGSIGDITUQDHKZ-MYKKPKGFSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 2482 nM (pChEMBL 5.610000133514404)
Descriptors: MW 640.98, ALogP 9.13, HBA 7, HBD 1, PSA 72.17, QED 0.19
Compound (SMILES): O=C(CCl)Nc1cc(-c2ccccc2)c(-c2nnc3n2N=C(c2cc(F)c(Cl)cc2Cl)/C(=C/c2ccc(Cl)cc2)S3)s1
InChIKey: WYVSUBKAMKEZEI-RMORIDSASA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 2448 nM (pChEMBL 5.610000133514404)
Descriptors: MW 675.43, ALogP 9.35, HBA 7, HBD 1, PSA 72.17, QED 0.14
Compound (SMILES): CC(=O)Nc1cc(-c2ccccc2)c(-c2nnc3n2N=C(c2cc(F)c(Cl)cc2Cl)/C(=C/c2cccc([N+](=O)[O-])c2)S3)s1
InChIKey: DKARSVCQWLXQEX-MYKKPKGFSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 2436 nM (pChEMBL 5.610000133514404)
Descriptors: MW 651.53, ALogP 8.39, HBA 9, HBD 1, PSA 115.31, QED 0.11
Compound (SMILES): O=C(CCl)Nc1cc(-c2ccccc2)c(-c2nnc3n2N=C(c2cc(F)c(Cl)cc2Cl)/C(=C/c2cccc([N+](=O)[O-])c2)S3)s1
InChIKey: QXJGNDDYFCSGJE-RMORIDSASA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 2684 nM (pChEMBL 5.570000171661377)
Descriptors: MW 685.98, ALogP 8.6, HBA 9, HBD 1, PSA 115.31, QED 0.08
Compound (SMILES): O=S(=O)(C1=C(Cl)NC2SC=CN12)c1cn(C2CCNC2)c2ncccc12
InChIKey: JLAWXYIPKGMPKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5HT6 expressed in HeLa cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 409.92, ALogP 2.12, HBA 8, HBD 2, PSA 79.26, QED 0.75
Compound (SMILES): CN1CCC(n2cc(S(=O)(=O)C3=C(Cl)NC4SC=CN34)c3cccnc32)C1
InChIKey: NHFFWJHSJOPKFU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5HT6 expressed in HeLa cells
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 423.95, ALogP 2.46, HBA 8, HBD 1, PSA 70.47, QED 0.76
Compound (SMILES): CCN1CCC(n2cc(S(=O)(=O)C3=C(Cl)NC4SC=CN34)c3cccnc32)C1
InChIKey: GDVOGCNBWCWEPL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5HT6 expressed in HeLa cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 437.98, ALogP 2.85, HBA 8, HBD 1, PSA 70.47, QED 0.74
Compound (SMILES): O=S(=O)(C1=C(Cl)NC2SC=CN12)c1cn(C2CCCNC2)c2ncccc12
InChIKey: AMYAFRNDXPYXNZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5HT6 expressed in HeLa cells
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 423.95, ALogP 2.51, HBA 8, HBD 2, PSA 79.26, QED 0.73
Compound (SMILES): CN1CCCC(n2cc(S(=O)(=O)C3=C(Cl)NC4SC=CN34)c3cccnc32)C1
InChIKey: AGURDUIHGPJRCR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5HT6 expressed in HeLa cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 437.98, ALogP 2.85, HBA 8, HBD 1, PSA 70.47, QED 0.74
Compound (SMILES): CCN1CCCC(n2cc(S(=O)(=O)C3=C(Cl)NC4SC=CN34)c3cccnc32)C1
InChIKey: HNXCSVZLBCMJNS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5HT6 expressed in HeLa cells
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 452.01, ALogP 3.24, HBA 8, HBD 1, PSA 70.47, QED 0.72
Compound (SMILES): CC(C)N1CCCC(n2cc(S(=O)(=O)C3=C(Cl)NC4SC=CN34)c3cccnc32)C1
InChIKey: DHDLGBHAWVJLTH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5HT6 expressed in HeLa cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 466.03, ALogP 3.63, HBA 8, HBD 1, PSA 70.47, QED 0.69
Compound (SMILES): OB(O)c1cc2cc(Cn3ccnc3)ccc2s1
InChIKey: PUCQEQODRLZNBJ-UHFFFAOYSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibition of Escherichia coli beta-lactamase
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 258.11
Compound (SMILES): O=C(CCc1ccn(-c2ccc(O)cn2)n1)Nc1ccccc1C(=O)O
InChIKey: PLXBCICQWMMKFY-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human GPR109A
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 352.35, ALogP 2.24, HBA 6, HBD 3, PSA 117.34, QED 0.63
Compound (SMILES): COc1cccc(-n2c(=O)c3c(n(Cc4c(F)cccc4F)c2=O)CN(Cc2ccc(-n4ccnc4)cc2)CC3)c1
InChIKey: RTBDTTRVAZNIGB-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 555.59, ALogP 4.08, HBA 8, HBD 0, PSA 74.29, QED 0.3
Compound (SMILES): Cc1ncccc1-n1c(CCc2ccccc2)nnc1[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCNC1
InChIKey: GORZTKVOBMTKPC-RBJSKKJNSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human cloned GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 533.68, ALogP 4.64, HBA 6, HBD 3, PSA 100.52, QED 0.26
Compound (SMILES): Cc1ncccc1-n1c(CCc2ccccc2)nnc1[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C1CCNCC1
InChIKey: NVNCQQIGYBHTMU-MUUNZHRXSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human cloned GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 533.68, ALogP 4.64, HBA 6, HBD 3, PSA 100.52, QED 0.26
Compound (SMILES): N[C@H]1CN(c2cc(-c3ccccc3)ncn2)C[C@@H]1c1ccccc1
InChIKey: STHGHQQXJVLKME-MSOLQXFVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 316.41, ALogP 3.07, HBA 4, HBD 1, PSA 55.04, QED 0.81
Compound (SMILES): N#Cc1cccc(-c2cc(N3C[C@H](c4ccccc4)[C@@H](N)C3)ncn2)c1
InChIKey: OLVBFYOCZFHXQN-MOPGFXCFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 341.42, ALogP 2.95, HBA 5, HBD 1, PSA 78.83, QED 0.79
Compound (SMILES): COc1ccc(-c2cc(N3C[C@H](c4ccccc4)[C@@H](N)C3)ncn2)cc1
InChIKey: UPNCTCNWGLVTOU-MOPGFXCFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 346.43, ALogP 3.08, HBA 5, HBD 1, PSA 64.27, QED 0.79
Compound (SMILES): N[C@H]1CN(c2cc(-c3cccc(Cl)c3)ncn2)C[C@@H]1c1ccccc1
InChIKey: OAUNHUCZQQGDTH-MSOLQXFVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 350.85, ALogP 3.73, HBA 4, HBD 1, PSA 55.04, QED 0.78
Compound (SMILES): N#Cc1cccnc1N1C[C@H](c2ccccc2)[C@@H](N)C1
InChIKey: HIBCUGJOCUJWOL-CABCVRRESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 264.33, ALogP 1.88, HBA 4, HBD 1, PSA 65.94, QED 0.9
Compound (SMILES): N[C@H]1CN(c2cc(-c3ccccc3Cl)ncn2)C[C@@H]1c1ccccc1
InChIKey: GSNJKIPTWIIKRG-AEFFLSMTSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 350.85, ALogP 3.73, HBA 4, HBD 1, PSA 55.04, QED 0.78
Compound (SMILES): N[C@H]1CN(c2cc(Cl)nc(-c3ccccc3)n2)C[C@@H]1c1ccccc1
InChIKey: SFOGDHGESJHEDT-SJORKVTESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 350.85, ALogP 3.73, HBA 4, HBD 1, PSA 55.04, QED 0.73
Compound (SMILES): Cn1cnc2c(N3C[C@H](c4ccccc4)[C@@H](N)C3)ncnc21
InChIKey: IBDOJUOZICFLNV-OLZOCXBDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 294.36, ALogP 1.29, HBA 6, HBD 1, PSA 72.86, QED 0.77
Compound (SMILES): N[C@H]1CN(c2cc(-c3ccc(O)cc3)ncn2)C[C@@H]1c1ccccc1
InChIKey: VOUVWNRHJGKJMG-MSOLQXFVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 332.41, ALogP 2.78, HBA 5, HBD 2, PSA 75.27, QED 0.77
Compound (SMILES): N[C@H]1CN(c2cc(-c3ccc(Cl)cc3)ncn2)C[C@@H]1c1ccccc1
InChIKey: ZDKRZCJEEWDMBK-MSOLQXFVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 350.85, ALogP 3.73, HBA 4, HBD 1, PSA 55.04, QED 0.78
Compound (SMILES): CC(=O)c1ccc(N2C[C@H](c3ccccc3)[C@@H](N)C2)nc1
InChIKey: POVDGIVTFVKTCW-CVEARBPZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 281.36, ALogP 2.22, HBA 4, HBD 1, PSA 59.22, QED 0.88
Compound (SMILES): N[C@H]1CN(c2cnc3ccccc3n2)C[C@@H]1c1ccccc1
InChIKey: RCADPDWGALCVLN-CABCVRRESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 290.37, ALogP 2.56, HBA 4, HBD 1, PSA 55.04, QED 0.79
Compound (SMILES): N[C@H]1CN(c2ccc3ccccc3n2)C[C@@H]1c1ccccc1
InChIKey: UKCSAZBZHORLSB-SJORKVTESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 289.38, ALogP 3.17, HBA 3, HBD 1, PSA 42.15, QED 0.79
Compound (SMILES): N[C@H]1CN(c2cc(-c3ccccc3)ncn2)C[C@@H]1c1cc(F)c(F)cc1F
InChIKey: VMMSXEPJIRGODV-KDOFPFPSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 370.38, ALogP 3.49, HBA 4, HBD 1, PSA 55.04, QED 0.72
Compound (SMILES): N[C@H]1CN(c2cc(-c3ccccc3Cl)ncn2)C[C@@H]1c1cc(F)c(F)cc1F
InChIKey: ZMQYJZYJNALMFG-ACJLOTCBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 404.82, ALogP 4.15, HBA 4, HBD 1, PSA 55.04, QED 0.67
Compound (SMILES): N#Cc1ccccc1-c1cc(N2C[C@H](c3cc(F)c(F)cc3F)[C@@H](N)C2)ncn1
InChIKey: LIQBVODJDKFMCM-BEFAXECRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 395.39, ALogP 3.36, HBA 5, HBD 1, PSA 78.83, QED 0.69
Compound (SMILES): CC(=O)c1ccccc1-c1cc(N2C[C@H](c3cc(F)c(F)cc3F)[C@@H](N)C2)ncn1
InChIKey: MDDJASPMMYWKOU-UZLBHIALSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 412.42, ALogP 3.69, HBA 5, HBD 1, PSA 72.11, QED 0.52
Compound (SMILES): N[C@H]1CN(c2cc(-c3ccccc3F)ncn2)C[C@@H]1c1cc(F)c(F)cc1F
InChIKey: OLTMLWNZLFHZKA-ACJLOTCBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 388.37, ALogP 3.63, HBA 4, HBD 1, PSA 55.04, QED 0.55
Compound (SMILES): COc1ccccc1-c1cc(N2C[C@H](c3cc(F)c(F)cc3F)[C@@H](N)C2)ncn1
InChIKey: NAPVNDOANHIBED-KDOFPFPSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 400.4, ALogP 3.5, HBA 5, HBD 1, PSA 64.27, QED 0.68
Compound (SMILES): N[C@H]1CN(c2cc(-c3cccc(Cl)c3)ncn2)C[C@@H]1c1cc(F)c(F)cc1F
InChIKey: PULSUJWEIAPMEE-KDOFPFPSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 404.82, ALogP 4.15, HBA 4, HBD 1, PSA 55.04, QED 0.67
Compound (SMILES): N#Cc1cccc(-c2cc(N3C[C@H](c4cc(F)c(F)cc4F)[C@@H](N)C3)ncn2)c1
InChIKey: JIHFKASOSYQECO-BEFAXECRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 395.39, ALogP 3.36, HBA 5, HBD 1, PSA 78.83, QED 0.69
Compound (SMILES): CC(=O)c1cccc(-c2cc(N3C[C@H](c4cc(F)c(F)cc4F)[C@@H](N)C3)ncn2)c1
InChIKey: AXDTZAXSHKWBCA-UZLBHIALSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 412.42, ALogP 3.69, HBA 5, HBD 1, PSA 72.11, QED 0.52
Compound (SMILES): N[C@H]1CN(c2cc(-c3cccc(F)c3)ncn2)C[C@@H]1c1cc(F)c(F)cc1F
InChIKey: XDQKNXBLASGZHN-KDOFPFPSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 388.37, ALogP 3.63, HBA 4, HBD 1, PSA 55.04, QED 0.55
Compound (SMILES): COc1cccc(-c2cc(N3C[C@H](c4cc(F)c(F)cc4F)[C@@H](N)C3)ncn2)c1
InChIKey: OJFKBWJKRGJBRX-BEFAXECRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 400.4, ALogP 3.5, HBA 5, HBD 1, PSA 64.27, QED 0.68
Compound (SMILES): N[C@H]1CN(c2cc(-c3ccc(Cl)cc3)ncn2)C[C@@H]1c1cc(F)c(F)cc1F
InChIKey: ZCVKZRJHNSGYDR-KDOFPFPSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 404.82, ALogP 4.15, HBA 4, HBD 1, PSA 55.04, QED 0.67
Compound (SMILES): N#Cc1ccc(-c2cc(N3C[C@H](c4cc(F)c(F)cc4F)[C@@H](N)C3)ncn2)cc1
InChIKey: WDTRYCMKSSYGFS-BEFAXECRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 395.39, ALogP 3.36, HBA 5, HBD 1, PSA 78.83, QED 0.69
Compound (SMILES): CC(=O)c1ccc(-c2cc(N3C[C@H](c4cc(F)c(F)cc4F)[C@@H](N)C3)ncn2)cc1
InChIKey: GWCDLVNJWTVOIP-UZLBHIALSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 412.42, ALogP 3.69, HBA 5, HBD 1, PSA 72.11, QED 0.52
Compound (SMILES): N[C@H]1CN(c2cc(-c3ccc(F)cc3)ncn2)C[C@@H]1c1cc(F)c(F)cc1F
InChIKey: VKWZUDRAIRYSNA-KDOFPFPSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 388.37, ALogP 3.63, HBA 4, HBD 1, PSA 55.04, QED 0.55
Compound (SMILES): COc1ccc(-c2cc(N3C[C@H](c4cc(F)c(F)cc4F)[C@@H](N)C3)ncn2)cc1
InChIKey: JZLYPFHPTQSICE-BEFAXECRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 400.4, ALogP 3.5, HBA 5, HBD 1, PSA 64.27, QED 0.68
Compound (SMILES): N[C@H]1CN(c2cc(-c3cccc(C(F)(F)F)c3)ncn2)C[C@@H]1c1cc(F)c(F)cc1F
InChIKey: FPTQROWVJQTCIK-KDOFPFPSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 438.38, ALogP 4.51, HBA 4, HBD 1, PSA 55.04, QED 0.48
Compound (SMILES): N[C@H]1CN(c2cc(-c3cccc(OC(F)(F)F)c3)ncn2)C[C@@H]1c1cc(F)c(F)cc1F
InChIKey: HVMHDJDTXQIXFN-KDOFPFPSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 454.37, ALogP 4.39, HBA 5, HBD 1, PSA 64.27, QED 0.47
Compound (SMILES): N[C@H]1CN(c2cc(-c3cccc(CO)c3)ncn2)C[C@@H]1c1cc(F)c(F)cc1F
InChIKey: IKHJNNVQIHFMCA-BEFAXECRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 400.4, ALogP 2.98, HBA 5, HBD 2, PSA 75.27, QED 0.66
Compound (SMILES): COCc1cc(O)cc2c1O[C@@H](c1ccc(O)cc1)[C@H]1CCC[C@@H]21
InChIKey: RHQLNMNKTIOREN-AOIWGVFYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from human recombinant ERalpha
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 326.39, ALogP 4.26, HBA 4, HBD 2, PSA 58.92, QED 0.88
Compound (SMILES): N[C@H]1CN(c2cc(-c3cccc(C(=O)O)c3)ncn2)C[C@@H]1c1cc(F)c(F)cc1F
InChIKey: PAEWYHLNDGOPKM-KDOFPFPSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 414.39, ALogP 3.19, HBA 5, HBD 2, PSA 92.34, QED 0.64
Compound (SMILES): Oc1ccc([C@@H]2Oc3ccc(O)cc3[C@@H]3CC(F)(F)C[C@@H]32)cc1
InChIKey: QJSMFUTULGSHNQ-ZOBUZTSGSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 318.32, ALogP 4.36, HBA 3, HBD 2, PSA 49.69, QED 0.82
Compound (SMILES): CC(=O)Nc1cccc(-c2cc(N3C[C@H](c4cc(F)c(F)cc4F)[C@@H](N)C3)ncn2)c1
InChIKey: UZEDXEOMEUBGRP-UZLBHIALSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 427.43, ALogP 3.45, HBA 5, HBD 2, PSA 84.14, QED 0.62
Compound (SMILES): N[C@H]1CN(c2cc(-c3cccc([N+](=O)[O-])c3)ncn2)C[C@@H]1c1cc(F)c(F)cc1F
InChIKey: ROBSCBIJPYHSLD-KDOFPFPSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 415.38, ALogP 3.4, HBA 6, HBD 1, PSA 98.18, QED 0.4
Compound (SMILES): COCc1cc(O)cc2c1O[C@@H](c1ccc(O)cc1)[C@H]1CC(F)(F)C[C@@H]21
InChIKey: GPFRMIHXGMVMGF-BZSNNMDCSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity at ERbeta
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 362.37, ALogP 4.51, HBA 4, HBD 2, PSA 58.92, QED 0.84
Compound (SMILES): N[C@H]1CN(c2cc(-c3cccc(O)c3)ncn2)C[C@@H]1c1cc(F)c(F)cc1F
InChIKey: TYOBQYHBJRYXKB-KDOFPFPSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 386.38, ALogP 3.2, HBA 5, HBD 2, PSA 75.27, QED 0.68
Compound (SMILES): COCc1cc(O)cc2c1O[C@H](c1ccc(O)cc1)[C@@H]1CC(F)(F)C[C@H]21
InChIKey: GPFRMIHXGMVMGF-KZNAEPCWSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity at ERbeta
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 362.37, ALogP 4.51, HBA 4, HBD 2, PSA 58.92, QED 0.84
Compound (SMILES): N[C@H]1CN(c2cc(-c3cccnc3)ncn2)C[C@@H]1c1cc(F)c(F)cc1F
InChIKey: MTSSNGDBYNDLCZ-DYVFJYSZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 371.37, ALogP 2.89, HBA 5, HBD 1, PSA 67.93, QED 0.72
Compound (SMILES): COc1ccc(-c2cc(N3C[C@H](c4cc(F)c(F)cc4F)[C@@H](N)C3)ncn2)cn1
InChIKey: IFKWHPAWYJARQJ-DYVFJYSZSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 401.39, ALogP 2.9, HBA 6, HBD 1, PSA 77.16, QED 0.68
Compound (SMILES): O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](Cc1ccccc1)C[S+]([O-])C[C@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: HHSVXEFQUUMNOF-XKCOPMADSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 recombinant protease
Measurement: IC50 = 53.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 636.81, ALogP 4, HBA 5, HBD 4, PSA 121.72, QED 0.18
Compound (SMILES): O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@@H](Cc1ccccc1)C[S+]([O-])C[C@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: HHSVXEFQUUMNOF-NIKXTCQWSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 recombinant protease
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 636.81, ALogP 4, HBA 5, HBD 4, PSA 121.72, QED 0.18
Compound (SMILES): OC(CNC1CCCCC1)COc1cccc2[nH]ccc12
InChIKey: PITGAFMHSKTZOO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]DPAT from human 5HT1A receptor
Measurement: Ki = 3.58 nM (pChEMBL 8.449999809265137)
Descriptors: MW 288.39, ALogP 2.83, HBA 3, HBD 3, PSA 57.28, QED 0.77
Compound (SMILES): OC(CNC12CC3CC(CC(C3)C1)C2)COc1cccc2[nH]ccc12
InChIKey: NILCXRPLMSLFEG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]DPAT from human 5HT1A receptor
Measurement: Ki = 9.29 nM (pChEMBL 8.029999732971191)
Descriptors: MW 340.47, ALogP 3.47, HBA 3, HBD 3, PSA 57.28, QED 0.75
Compound (SMILES): OC(CNC1CCCC1)COc1cccc2[nH]ccc12
InChIKey: NJLIMDZJYJOPOS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]DPAT from human 5HT1A receptor
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 274.36, ALogP 2.44, HBA 3, HBD 3, PSA 57.28, QED 0.76
Compound (SMILES): OC(CNC1CCCCCC1)COc1cccc2[nH]ccc12
InChIKey: ZGTRLWZJTLPALO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]DPAT from human 5HT1A receptor
Measurement: Ki = 6.82 nM (pChEMBL 8.170000076293945)
Descriptors: MW 302.42, ALogP 3.22, HBA 3, HBD 3, PSA 57.28, QED 0.72
Compound (SMILES): CCC(CC)NCC(O)COc1cccc2[nH]ccc12
InChIKey: KPSXOWDYMRQPSA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]DPAT from human 5HT1A receptor
Measurement: Ki = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 276.38, ALogP 2.69, HBA 3, HBD 3, PSA 57.28, QED 0.69
Compound (SMILES): c1cc(OCCCNC2CCCCC2)c2cc[nH]c2c1
InChIKey: QVATUGJQJMJAPA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]DPAT from human 5HT1A receptor
Measurement: Ki = 78.4 nM (pChEMBL 7.110000133514404)
Descriptors: MW 272.39, ALogP 3.86, HBA 2, HBD 2, PSA 37.05, QED 0.78
Compound (SMILES): c1cc(OCCCNC2CCCC2)c2cc[nH]c2c1
InChIKey: IYOLOIDWTZSJFT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]DPAT from human 5HT1A receptor
Measurement: Ki = 94.3 nM (pChEMBL 7.03000020980835)
Descriptors: MW 258.36, ALogP 3.47, HBA 2, HBD 2, PSA 37.05, QED 0.78
Compound (SMILES): COC(CNC1CCCCC1)COc1cccc2[nH]ccc12
InChIKey: GQRGXDLRBVFYJM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]DPAT from human 5HT1A receptor
Measurement: Ki = 40.6 nM (pChEMBL 7.389999866485596)
Descriptors: MW 302.42, ALogP 3.48, HBA 3, HBD 2, PSA 46.28, QED 0.82
Compound (SMILES): COC(CNC12CC3CC(CC(C3)C1)C2)COc1cccc2[nH]ccc12
InChIKey: KNLGXVUCQVUDIQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]DPAT from human 5HT1A receptor
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 354.49, ALogP 4.12, HBA 3, HBD 2, PSA 46.28, QED 0.79
Compound (SMILES): O[C@@H](CNC1CCCCC1)COc1cccc2[nH]ccc12
InChIKey: PITGAFMHSKTZOO-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]DPAT from human 5HT1A receptor
Measurement: Ki = 1.33 nM (pChEMBL 8.880000114440918)
Descriptors: MW 288.39, ALogP 2.83, HBA 3, HBD 3, PSA 57.28, QED 0.77
Compound (SMILES): O[C@@H](CNC12CC3CC(CC(C3)C1)C2)COc1cccc2[nH]ccc12
InChIKey: NILCXRPLMSLFEG-HQHQJUQOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]DPAT from human 5HT1A receptor
Measurement: Ki = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 340.47, ALogP 3.47, HBA 3, HBD 3, PSA 57.28, QED 0.75
Compound (SMILES): O[C@@H](CNC1C2CC3CC(C2)CC1C3)COc1cccc2[nH]ccc12
InChIKey: YBHDYSORKFCAGR-KNVKKHEKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]DPAT from human 5HT1A receptor
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 340.47, ALogP 3.32, HBA 3, HBD 3, PSA 57.28, QED 0.76
Compound (SMILES): O[C@H](CNC1CCCCC1)COc1cccc2[nH]ccc12
InChIKey: PITGAFMHSKTZOO-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]DPAT from human 5HT1A receptor
Measurement: Ki = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 288.39, ALogP 2.83, HBA 3, HBD 3, PSA 57.28, QED 0.77
Compound (SMILES): O[C@H](CNC12CC3CC(CC(C3)C1)C2)COc1cccc2[nH]ccc12
InChIKey: NILCXRPLMSLFEG-JRQWYPPZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]DPAT from human 5HT1A receptor
Measurement: Ki = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 340.47, ALogP 3.47, HBA 3, HBD 3, PSA 57.28, QED 0.75
Compound (SMILES): C[C@](O)(CNC1CCCCC1)COc1cccc2[nH]ccc12
InChIKey: CDQRFZVYJRTNCW-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]DPAT from human 5HT1A receptor
Measurement: Ki = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 302.42, ALogP 3.22, HBA 3, HBD 3, PSA 57.28, QED 0.77
Compound (SMILES): C[C@](O)(CNC12CC3CC(CC(C3)C1)C2)COc1cccc2[nH]ccc12
InChIKey: BFVUBWWYMQYGAJ-QFEQRGIUSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]DPAT from human 5HT1A receptor
Measurement: Ki = 868 nM (pChEMBL 6.059999942779541)
Descriptors: MW 354.49, ALogP 3.86, HBA 3, HBD 3, PSA 57.28, QED 0.74
Compound (SMILES): CC(C)NCC(O)CCOc1cccc2[nH]ccc12
InChIKey: DJWOTJGQRBWXIN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]DPAT from human 5HT1A receptor
Measurement: Ki = 1772 nM (pChEMBL 5.75)
Descriptors: MW 262.35, ALogP 2.3, HBA 3, HBD 3, PSA 57.28, QED 0.72
Compound (SMILES): OC(CCOc1cccc2[nH]ccc12)CNC1CCCCC1
InChIKey: YYWSGBYGXAWKNL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]DPAT from human 5HT1A receptor
Measurement: Ki = 872 nM (pChEMBL 6.059999942779541)
Descriptors: MW 302.42, ALogP 3.22, HBA 3, HBD 3, PSA 57.28, QED 0.74
Compound (SMILES): OC(CCOc1cccc2[nH]ccc12)CNC12CC3CC(CC(C3)C1)C2
InChIKey: GSFWJKZNVNNKLE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]DPAT from human 5HT1A receptor
Measurement: Ki = 551 nM (pChEMBL 6.260000228881836)
Descriptors: MW 354.49, ALogP 3.86, HBA 3, HBD 3, PSA 57.28, QED 0.71