lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)Oc1cc(-c2ccc(C[C@@H](C)NC[C@H](O)c3cccnc3)cc2)ccc1C(=O)O
InChIKey: KUTLABBTBPWHLG-KOSHJBKYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 434.54, ALogP 4.49, HBA 5, HBD 3, PSA 91.68, QED 0.44
Compound (SMILES): CCCOc1cc(-c2ccc(C[C@@H](C)NC[C@H](O)c3cccnc3)cc2)ccc1C(=O)O
InChIKey: PAMFWLSSFZPHMC-KOSHJBKYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 434.54, ALogP 4.49, HBA 5, HBD 3, PSA 91.68, QED 0.41
Compound (SMILES): CC1=C[C@@H]([C@@H]2Oc3c(F)cc(F)cc3-c3ccc4c(c32)C(C)=CC(C)(C)N4)CCC1
InChIKey: NNEGFNICKYKFDF-FYSMJZIKSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human progesterone receptor
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 407.5, ALogP 7.42, HBA 2, HBD 1, PSA 21.26, QED 0.5
Compound (SMILES): CC1=C[C@H]([C@@H]2Oc3c(F)cc(F)cc3-c3ccc4c(c32)C(C)=CC(C)(C)N4)CCC1
InChIKey: NNEGFNICKYKFDF-GYCJOSAFSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity at human progesterone receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 407.5, ALogP 7.42, HBA 2, HBD 1, PSA 21.26, QED 0.5
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: RQUJNDCXWQUVCP-SFHVURJKSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human glycogen phosphorylase alpha in presence of glucose
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 469.88, ALogP 4.1, HBA 4, HBD 5, PSA 144.83, QED 0.35
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1CCCC1
InChIKey: IMCMJLZQYAUSFW-IUCAKERBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of human Dipeptidylpeptidase IV.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 184.28, ALogP 0.98, HBA 2, HBD 1, PSA 46.33, QED 0.71
Compound (SMILES): CC[C@@H](C)[C@H](N)C(=O)N1CCCC1
InChIKey: IMCMJLZQYAUSFW-BDAKNGLRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 184.28, ALogP 0.98, HBA 2, HBD 1, PSA 46.33, QED 0.71
Compound (SMILES): CC(C)C[C@H](N)C(=O)N1CCCC1
InChIKey: SDPYMZWEYMJMGO-VIFPVBQESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 184.28, ALogP 0.98, HBA 2, HBD 1, PSA 46.33, QED 0.71
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cnc4c(-c5cnn(C)c5)ccn4c3N)cc2)c1
InChIKey: HZIZEKOMOILAJT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of Flt1 by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 437.51, ALogP 4.94, HBA 6, HBD 3, PSA 102.27, QED 0.37
Compound (SMILES): CCCN1CCC(c2nc3cccc(C(N)=O)c3[nH]2)CC1
InChIKey: KXSIHXHEHABEJX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 286.38, ALogP 2.25, HBA 3, HBD 2, PSA 75.01, QED 0.9
Compound (SMILES): CC(C)N1CCC(c2nc3c(C(N)=O)cccc3[nH]2)CC1
InChIKey: UGDXZOURHPLYNW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 286.38, ALogP 2.25, HBA 3, HBD 2, PSA 75.01, QED 0.91
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)[C@H]([C@H]1CCC[C@@]2(C)O[C@@H]12)Oc1c(F)cc(F)cc1-3
InChIKey: ZQAXPAQOUWPHMI-PYTIWUIXSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity at human progesterone receptor
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 423.5, ALogP 6.63, HBA 3, HBD 1, PSA 33.79, QED 0.52
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N1CCCC1
InChIKey: PVIKRKVTPIEUAJ-RQJHMYQMSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 34200 nM (pChEMBL 4.46999979019165)
Descriptors: MW 172.23, ALogP -0.68, HBA 3, HBD 2, PSA 66.56, QED 0.58
Compound (SMILES): N[C@@H](CS)C(=O)N1CCCC1
InChIKey: INFUKHMAOAPBIJ-LURJTMIESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 174.27, ALogP -0.13, HBA 3, HBD 2, PSA 46.33, QED 0.57
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCCC1
InChIKey: NVAGWWHGWFBHBH-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 43500 nM (pChEMBL 4.360000133514404)
Descriptors: MW 234.3, ALogP 0.88, HBA 3, HBD 2, PSA 66.56, QED 0.82
Compound (SMILES): NCCCC[C@H](N)C(=O)N1CCCC1
InChIKey: NERFQQPUBDASEO-VIFPVBQESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 199.3, ALogP 0.07, HBA 3, HBD 2, PSA 72.35, QED 0.62
Compound (SMILES): N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N1CCCC1
InChIKey: QUCGMGPKIXAWPQ-INIZCTEOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 333.43, ALogP 2.03, HBA 4, HBD 2, PSA 84.66, QED 0.71
Compound (SMILES): N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)N1CCCC1
InChIKey: HVUCUDQSNADOAT-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 319.4, ALogP 1.64, HBA 4, HBD 2, PSA 84.66, QED 0.75
Compound (SMILES): C=C(C)C1CC=C(CO)CC1
InChIKey: NDTYTMIUWGWIMO-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 expressed in supersomes using ethoxyresorufin as substrate after 20 mins in presence of NADPH by fluorescence assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 152.24, ALogP 2.28, HBA 1, HBD 1, PSA 20.23, QED 0.6
Compound (SMILES): CN(C)C[C@@H](c1cccc(Cl)c1)C1(O)CCCCC1
InChIKey: ZUFCXVFSSJFSOT-HNNXBMFYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5HT uptake at human SERT expressed in human JAR cells
Measurement: IC50 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 281.83, ALogP 3.68, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CN(C)C[C@H](c1cccc(Cl)c1)C1(O)CCCCC1
InChIKey: ZUFCXVFSSJFSOT-OAHLLOKOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5HT uptake at human SERT expressed in human JAR cells
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 281.83, ALogP 3.68, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CN1CCN(CC(c2cccc(Cl)c2)C2(O)CCCCC2)CC1.Cl.Cl
InChIKey: KVRIVKGFVFCJEI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5HT uptake at human SERT expressed in human JAR cells
Measurement: IC50 = 18795 nM (pChEMBL 4.730000019073486)
Descriptors: MW 336.91, ALogP 3.37, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): CN1CCN(C[C@@H](c2cccc(Cl)c2)C2(O)CCCCC2)CC1.Cl.Cl
InChIKey: KVRIVKGFVFCJEI-NTEVMMBTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human recombinant dopamine transporter expressed in CHO cells
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 336.91, ALogP 3.37, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): NC(=O)c1cccc2[nH]c([C@@H]3CCC(=O)N3)nc12
InChIKey: IOHRTULIGFHGAL-QMMMGPOBSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 244.25, ALogP 0.61, HBA 3, HBD 3, PSA 100.87, QED 0.72
Compound (SMILES): NC(=O)c1cccc2[nH]c(C3CCN(S(=O)(=O)c4ccccc4)CC3)nc12
InChIKey: LWYGAYYSBCIGHJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 384.46, ALogP 2.23, HBA 4, HBD 2, PSA 109.15, QED 0.72
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIKey: MINABFBKQMEGEQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 498.51, ALogP 5.22, HBA 7, HBD 1, PSA 87.38, QED 0.35
Compound (SMILES): CCCn1c(C)c(C(=O)Nc2ccc(Oc3ccnc4cc(OC)ccc34)c(F)c2)c(=O)n1-c1ccccc1
InChIKey: QQANYCOFSUVVIT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 526.57, ALogP 6.1, HBA 7, HBD 1, PSA 87.38, QED 0.26
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)N1CCCC1
InChIKey: XJVGPMCJHIUBCD-QMMMGPOBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 227.31, ALogP -0.8, HBA 3, HBD 4, PSA 108.23, QED 0.28
Compound (SMILES): N=C(NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCCC1)NC(=O)OCc1ccccc1
InChIKey: GIFZRHZKWOBJFQ-QFIPXVFZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 495.58, ALogP 3.13, HBA 6, HBD 4, PSA 132.85, QED 0.23
Compound (SMILES): N[C@@H](Cc1c[nH]cn1)C(=O)N1CCCC1
InChIKey: TVLAAZVYMRMYSE-VIFPVBQESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 208.26, ALogP -0.1, HBA 3, HBD 2, PSA 75.01, QED 0.73
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCCC1
InChIKey: IZWPGYBNYFIMCH-VIFPVBQESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 184.28, ALogP 1.13, HBA 2, HBD 1, PSA 46.33, QED 0.71
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1CCCCC1
InChIKey: CGPFEPGLMSJJPP-UWVGGRQHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 198.31, ALogP 1.37, HBA 2, HBD 1, PSA 46.33, QED 0.74
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1CC=CC1
InChIKey: JYUUCEVKOOBPLE-IUCAKERBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 182.27, ALogP 0.76, HBA 2, HBD 1, PSA 46.33, QED 0.65
Compound (SMILES): CN1CCN(C[C@H](c2cccc(Cl)c2)C2(O)CCCCC2)CC1.Cl.Cl
InChIKey: KVRIVKGFVFCJEI-JPKZNVRTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human recombinant dopamine transporter expressed in CHO cells
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 336.91, ALogP 3.37, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): Cl.Cl.OC1(C(CN2CCNCC2)c2cccc(Cl)c2)CCCCC1
InChIKey: NESUISGAACOCQG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5HT uptake at human SERT expressed in human JAR cells
Measurement: IC50 = 4962 nM (pChEMBL 5.300000190734863)
Descriptors: MW 322.88, ALogP 3.02, HBA 3, HBD 2, PSA 35.5, QED 0.89
Compound (SMILES): Cl.Cl.OC1([C@@H](CN2CCNCC2)c2cccc(Cl)c2)CCCCC1
InChIKey: NESUISGAACOCQG-RMRYJAPISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5HT uptake at human SERT expressed in human JAR cells
Measurement: IC50 = 6102 nM (pChEMBL 5.210000038146973)
Descriptors: MW 322.88, ALogP 3.02, HBA 3, HBD 2, PSA 35.5, QED 0.89
Compound (SMILES): Cl.Cl.OC1([C@H](CN2CCNCC2)c2cccc(Cl)c2)CCCCC1
InChIKey: NESUISGAACOCQG-ZEECNFPPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5HT uptake at human SERT expressed in human JAR cells
Measurement: IC50 = 2669 nM (pChEMBL 5.570000171661377)
Descriptors: MW 322.88, ALogP 3.02, HBA 3, HBD 2, PSA 35.5, QED 0.89
Compound (SMILES): CN1CCN(CC(c2ccc(OC(F)(F)F)cc2)C2(O)CCCCC2)CC1.Cl.Cl
InChIKey: YYJIBHFMUZUGND-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5HT uptake at human SERT expressed in human JAR cells
Measurement: IC50 = 1214 nM (pChEMBL 5.920000076293945)
Descriptors: MW 386.46, ALogP 3.61, HBA 4, HBD 1, PSA 35.94, QED 0.84
Compound (SMILES): CC(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H]1CSSC[C@@H](C(=O)N[C@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: RDTVTSXTFYXNSG-VDJJYNAHSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst3 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1197.36
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSC[C@@H](C(=O)N[C@H](Cc2ccc(O)cc2)C(N)=O)NC1=O
InChIKey: CHHIPNJJEBORFF-RAXMXZHQSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst3 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1541.73
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSC[C@@H](C(=O)N[C@H](Cc2ccc(O)cc2)C(N)=O)NC1=O
InChIKey: IACBBBQNAJFAFV-IYYHOOIISA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst3 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1560.74
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc([N+](=O)[O-])cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: HOAQFSRQYFNWHM-REVPGNRISA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst3 receptor by autoradiography
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 1208.39
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: ZVTPXCLAUHRNCD-BHOFPIRXSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst3 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1594.8
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](Cc2ccc(NC(=O)[C@@H]3CC(=O)NC(=O)N3)cc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc([N+](=O)[O-])cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: COAMWEYLYLSVCM-AQPQCNDHSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst3 receptor by autoradiography
Measurement: IC50 = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 1347.51
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: KYHOGWCSGFSFNN-PUADLLEESA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst3 receptor by autoradiography
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 1178.84
Compound (SMILES): CNCCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: QIRVFTJJSHEARZ-BPBSOZPZSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst3 receptor by autoradiography
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 1192.86
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](N(C)C(=O)c2ccccc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: FXNXFWJCFNNAGW-FRNCAALFSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst3 receptor by autoradiography
Measurement: IC50 = 827 nM (pChEMBL 6.079999923706055)
Descriptors: MW 1205.86
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N(C)C(=O)c2ccccc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: FXNXFWJCFNNAGW-ORNBTOTJSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst3 receptor by autoradiography
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 1205.86
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: HWONPRTUWQWZEL-PGWXRHKCSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst3 receptor by autoradiography
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 1128.82
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: BZAYOOJOPITECN-PUADLLEESA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst3 receptor by autoradiography
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 1220.88
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(N)=O)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: NUDYDMKAGGKUJL-YKOWYFKLSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst3 receptor by autoradiography
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 1263.9
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: YBFNHZBTLNAFLE-FKKAZWNESA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst3 receptor by autoradiography
Measurement: IC50 = 972 nM (pChEMBL 6.010000228881836)
Descriptors: MW 1607.28
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: AQPTXVNPBKVPKV-XQNVDWLZSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst3 receptor by autoradiography
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 1678.36
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CCOCCOCCOCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: KEQLKLNNERRVOU-YSDDOURYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst3 receptor by autoradiography
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 1810.52
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(N)=O)NC1=O
InChIKey: YRGDPKNQHDGATE-AFEFVFPDSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst3 receptor by autoradiography
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 1023.64
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@@H](CC2CCCCC2)C(N)=O)NC1=O
InChIKey: AKICOXAXTFVPHX-JSTKZNKXSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst3 receptor by autoradiography
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 1176.87
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(NC(=O)[C@@H]3CC(=O)NC(=O)N3)cc2)C(N)=O)NC1=O
InChIKey: WJEXPJGSGBZZOP-JWTYNQANSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst3 receptor by autoradiography
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 1325.93
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@H](Cc2ccc(NC(N)=O)cc2)C(N)=O)NC1=O
InChIKey: WXYLGZXPSGFEPH-HTCOSKFYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst3 receptor by autoradiography
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 1228.86
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(NC(N)=O)cc2)C(N)=O)NC1=O
InChIKey: WXYLGZXPSGFEPH-MQPLHKJVSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst3 receptor by autoradiography
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 1228.86
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)C)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIKey: AROMUEFGOQGFHF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: Ki = 999 nM (pChEMBL 6)
Descriptors: MW 540.6, ALogP 6.34, HBA 7, HBD 1, PSA 87.38, QED 0.25
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(C[C@@H](C)O)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIKey: OHLUERTUZNIQEE-GOSISDBHSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: Ki = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 542.57, ALogP 5.07, HBA 8, HBD 2, PSA 107.61, QED 0.28
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(C[C@H](C)O)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIKey: OHLUERTUZNIQEE-SFHVURJKSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 542.57, ALogP 5.07, HBA 8, HBD 2, PSA 107.61, QED 0.28
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1CC=CCC1
InChIKey: JQIKQYOPMLBMRB-UWVGGRQHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 196.29, ALogP 1.15, HBA 2, HBD 1, PSA 46.33, QED 0.69
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1CCC(N=[N+]=[N-])C1
InChIKey: HWTNFEAOISTJSS-SMOXQLQSSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 225.3, ALogP 1.27, HBA 3, HBD 1, PSA 95.09, QED 0.44
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1CCC(F)C1
InChIKey: INAAURZIHBQNQA-SMOXQLQSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 202.27, ALogP 0.93, HBA 2, HBD 1, PSA 46.33, QED 0.74
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1CCC(Cl)C1
InChIKey: OBJBAOJVSFXKFS-SMOXQLQSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 218.73, ALogP 1.2, HBA 2, HBD 1, PSA 46.33, QED 0.72
Compound (SMILES): NCCCC[C@H](N)C(=O)N1CCCCC1
InChIKey: MDGXMHHGFICIAS-JTQLQIEISA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity of compound against Dipeptidylpeptidase II (DPP II)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 213.32, ALogP 0.46, HBA 3, HBD 2, PSA 72.35, QED 0.65
Compound (SMILES): NCCCC[C@H](N)C(=O)N1CCSC1
InChIKey: OIOCYLDAIBUSNI-QMMMGPOBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 217.34, ALogP -0.02, HBA 4, HBD 2, PSA 72.35, QED 0.63
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@H](Cc2ccc(NC(N)=O)cc2)C(=O)NCC(=O)O)NC1=O
InChIKey: AYMGLXRMUVDDGT-OUPMBCEASA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst3 receptor by autoradiography
Measurement: IC50 = 661 nM (pChEMBL 6.179999828338623)
Descriptors: MW 1286.89
Compound (SMILES): CONC(=O)Nc1ccc(C[C@@H]2NC(=O)[C@H](NC(=O)[C@H](N)Cc3ccc(Cl)cc3)CSSC[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC2=O)cc1
InChIKey: FAZJEADZIKXOCO-BPBSOZPZSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst3 receptor by autoradiography
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1250.9
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(NC(=O)NO)cc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: WTIXWXBCEROCIJ-PUADLLEESA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst3 receptor by autoradiography
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 1236.88
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: WRFDVWJMOYKIII-SUZYPONXSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst3 receptor by autoradiography
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 1238.87
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: WRFDVWJMOYKIII-FRVWVGAISA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst3 receptor by autoradiography
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 1238.87
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: KJDUOKCGMSIBIC-REVPGNRISA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst3 receptor by autoradiography
Measurement: IC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 1197.84
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: VBCVGVFQPMHIIF-BHOFPIRXSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst3 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1584.24
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](Cc2ccc(NC(=O)[C@@H]3CC(=O)NC(=O)N3)cc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: NVAWGHCXUQRXLB-AQPQCNDHSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst3 receptor by autoradiography
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 1336.95
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](Cc2ccc(NC(=O)[C@@H]3CC(=O)NC(=O)N3)cc2)NC(=O)[C@H](NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: LYOJIMKKOGLBNP-ZORMTNKESA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst3 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1723.36
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](Cc2ccc(NC(=O)[C@@H]3CC(=O)NC(=O)N3)cc2)NC(=O)[C@H](NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSC[C@@H](C(=O)N[C@H](Cc2ccc(O)cc2)C(N)=O)NC1=O
InChIKey: ZJZDXGQUNVNYQP-WEIVSFBVSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst3 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1689.3
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)c(I)c2)NC(=O)[C@H](NC(=O)[C@@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSC[C@@H](C(=O)N[C@H](Cc2ccc(O)cc2)C(N)=O)NC1=O
InChIKey: DMMUAYZKIXMLRE-AHPGSYNGSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst3 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1667.63
Compound (SMILES): c1coc(C2CCCN2)c1
InChIKey: LIFJPSLQRGQNMM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 87096.36 nM (pChEMBL 4.059999942779541)
Descriptors: MW 137.18, ALogP 1.7, HBA 2, HBD 1, PSA 25.17, QED 0.64
Compound (SMILES): c1coc([C@H]2CCCN2)c1
InChIKey: LIFJPSLQRGQNMM-SSDOTTSWSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 137.18, ALogP 1.7, HBA 2, HBD 1, PSA 25.17, QED 0.64
Compound (SMILES): c1coc([C@@H]2CCCN2)c1
InChIKey: LIFJPSLQRGQNMM-ZETCQYMHSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 47863.01 nM (pChEMBL 4.320000171661377)
Descriptors: MW 137.18, ALogP 1.7, HBA 2, HBD 1, PSA 25.17, QED 0.64
Compound (SMILES): Cc1ccc(C2CCCN2)o1
InChIKey: LGGXPKQFJZIICN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 18197.01 nM (pChEMBL 4.739999771118164)
Descriptors: MW 151.21, ALogP 2.01, HBA 2, HBD 1, PSA 25.17, QED 0.66
Compound (SMILES): Cc1ccc([C@H]2CCCN2)o1
InChIKey: LGGXPKQFJZIICN-MRVPVSSYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 151.21, ALogP 2.01, HBA 2, HBD 1, PSA 25.17, QED 0.66
Compound (SMILES): CN1CCCC1c1ccco1
InChIKey: KMVFIIBYOFOADI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 44668.36 nM (pChEMBL 4.349999904632568)
Descriptors: MW 151.21, ALogP 2.05, HBA 2, HBD 0, PSA 16.38, QED 0.61
Compound (SMILES): CN1CCC[C@@H]1c1ccco1
InChIKey: KMVFIIBYOFOADI-MRVPVSSYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 81283.05 nM (pChEMBL 4.090000152587891)
Descriptors: MW 151.21, ALogP 2.05, HBA 2, HBD 0, PSA 16.38, QED 0.61
Compound (SMILES): CN1CCC[C@H]1c1ccco1
InChIKey: KMVFIIBYOFOADI-QMMMGPOBSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 52480.75 nM (pChEMBL 4.28000020980835)
Descriptors: MW 151.21, ALogP 2.05, HBA 2, HBD 0, PSA 16.38, QED 0.61
Compound (SMILES): Cc1ccc(C2CCCN2C)o1
InChIKey: NTRCVGKENRJOLL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 22908.68 nM (pChEMBL 4.639999866485596)
Descriptors: MW 165.24, ALogP 2.35, HBA 2, HBD 0, PSA 16.38, QED 0.63
Compound (SMILES): Cc1ccc([C@H]2CCCN2C)o1
InChIKey: NTRCVGKENRJOLL-SECBINFHSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 58884.37 nM (pChEMBL 4.230000019073486)
Descriptors: MW 165.24, ALogP 2.35, HBA 2, HBD 0, PSA 16.38, QED 0.63
Compound (SMILES): CCN(C(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1)C1CCCCC1
InChIKey: WLWHNXMTVCKXGI-KRWDZBQOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells in presence of 3% human serum albumin
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 343.39, ALogP 4.25, HBA 2, HBD 1, PSA 40.54, QED 0.89
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(CC(F)(F)F)C2CCCCC2)cc1)C(F)(F)F
InChIKey: UVKZPYBKHMVGSW-INIZCTEOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells in presence of 3% human serum albumin
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 397.36, ALogP 4.79, HBA 2, HBD 1, PSA 40.54, QED 0.74
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)=O)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIKey: GZMFYPWWSXGVTC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 540.55, ALogP 5.28, HBA 8, HBD 1, PSA 104.45, QED 0.29
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)(C)O)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIKey: UYMSIPINLJNNOU-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of RON (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 556.59, ALogP 5.46, HBA 8, HBD 2, PSA 107.61, QED 0.26
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)(C)O)n(-c5ccccc5)c4=O)nc3)ccnc2c1
InChIKey: GLBZSOQDAOLMGC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition c-Met D1228H mutant by HTRF assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 539.59, ALogP 4.71, HBA 9, HBD 2, PSA 120.5, QED 0.29
Compound (SMILES): O=C(Nc1cc2ccccc2cc1C(=O)N[C@H](C(=O)O)C1CCCCC1)Nc1c(Cl)cccc1Cl
InChIKey: SYEKIFOUPHJXCG-QFIPXVFZSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase A by fluorescence intensity endpoint assay in presence of glucose
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 514.41, ALogP 6.55, HBA 3, HBD 4, PSA 107.53, QED 0.3
Compound (SMILES): [N-]=[N+]=NC1CCN(C(=O)[C@@H](N)CCCCN)C1
InChIKey: SSCKJTXGMUKYBW-GKAPJAKFSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 240.31, ALogP 0.35, HBA 4, HBD 2, PSA 121.11, QED 0.3
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN
InChIKey: BEXSRKUIBIGLOG-UWVGGRQHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against Dipeptidylpeptidase IV (DPP IV)
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 224.31, ALogP -0.04, HBA 4, HBD 2, PSA 96.14, QED 0.64
Compound (SMILES): N#C[C@@H]1CCCCN1C(=O)[C@@H](N)CCCCN
InChIKey: RVIRSPCRFRPYII-QWRGUYRKSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 238.34, ALogP 0.35, HBA 4, HBD 2, PSA 96.14, QED 0.68
Compound (SMILES): N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N1CCSC1
InChIKey: DWAKHDJEQWYPSW-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 351.47, ALogP 1.94, HBA 5, HBD 2, PSA 84.66, QED 0.7
Compound (SMILES): Cc1cccc(-c2ccccc2C(Oc2cc(-c3ccc(C[C@H](N)C(=O)O)cc3)nc(N)n2)C(F)(F)F)c1
InChIKey: UVQUGMFVHPEDLT-XADRRFQNSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: Inhibition of TPH2 in human BON cells assessed as inhibition of serotonin biosynthesis
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 522.53, ALogP 5.34, HBA 6, HBD 3, PSA 124.35, QED 0.29
Compound (SMILES): Nc1nc(OC(c2ccccc2-c2ccco2)C(F)(F)F)cc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1
InChIKey: FSCFHAGDJFDLFG-HXBUSHRASA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: Inhibition of TPH2 in human BON cells assessed as inhibition of serotonin biosynthesis
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 498.46, ALogP 4.62, HBA 7, HBD 3, PSA 137.49, QED 0.32
Compound (SMILES): Nc1nc(OC(c2ccccc2-n2ccc(C(F)(F)F)n2)C(F)(F)F)cc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1
InChIKey: ISRMFGJXBMZSMJ-BJQOMGFOSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: Inhibition of TPH2 in human BON cells assessed as inhibition of serotonin biosynthesis
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 566.46, ALogP 4.57, HBA 8, HBD 3, PSA 142.17, QED 0.26
Compound (SMILES): Cc1ccc([C@@H]2CCCN2C)o1
InChIKey: NTRCVGKENRJOLL-VIFPVBQESA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 33113.11 nM (pChEMBL 4.480000019073486)
Descriptors: MW 165.24, ALogP 2.35, HBA 2, HBD 0, PSA 16.38, QED 0.63
Compound (SMILES): CC(O)(c1ccc(C(=O)N(CC2CC2)C2CCCCC2)cc1)C(F)(F)F
InChIKey: LZPTUQPRKHRPEL-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells in presence of 3% human serum albumin
Measurement: IC50 = 849 nM (pChEMBL 6.070000171661377)
Descriptors: MW 369.43, ALogP 4.64, HBA 2, HBD 1, PSA 40.54, QED 0.82
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CCCCC2)C2CC2)cc1)C(F)(F)F
InChIKey: MMIDZOVIJQHNLX-SFHVURJKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells in presence of 3% human serum albumin
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 355.4, ALogP 4.39, HBA 2, HBD 1, PSA 40.54, QED 0.87
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@H](c3ccccc3)CC2)cc1)C(F)(F)F
InChIKey: GBXSZYKBVSEFOW-XZOYJPPVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells in presence of 3% human serum albumin
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 431.5, ALogP 5.79, HBA 2, HBD 1, PSA 40.54, QED 0.65
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@@H](c3ccccc3)CC2)cc1)C(F)(F)F
InChIKey: GBXSZYKBVSEFOW-VNZMSGEBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells in presence of 3% human serum albumin
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 431.5, ALogP 5.79, HBA 2, HBD 1, PSA 40.54, QED 0.65
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@H](c3ccc(C#N)cc3)CC2)cc1)C(F)(F)F
InChIKey: XRRFWTVWZPSRQE-JTJYXVOQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells in presence of 3% human serum albumin
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 456.51, ALogP 5.66, HBA 3, HBD 1, PSA 64.33, QED 0.63
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)CCCCNC(=O)OCc1ccccc1
InChIKey: WAVJGCCRPYAHLF-IRXDYDNUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 358.44, ALogP 1.92, HBA 5, HBD 2, PSA 108.45, QED 0.69
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1C[C@@H](N=[N+]=[N-])C[C@H]1C#N
InChIKey: QZBJOAGVNBRVQF-XKNYDFJKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 250.31, ALogP 1.16, HBA 4, HBD 1, PSA 118.88, QED 0.46
Compound (SMILES): CC[C@@H](C)[C@H](N)C(=O)N1C[C@@H](N=[N+]=[N-])C[C@H]1C#N
InChIKey: QZBJOAGVNBRVQF-KATARQTJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 250.31, ALogP 1.16, HBA 4, HBD 1, PSA 118.88, QED 0.46
Compound (SMILES): N#C[C@@H]1C[C@H](N=[N+]=[N-])CN1C(=O)[C@@H](N)CCCCN
InChIKey: IQDBJMFMTDQDMI-GUBZILKMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 265.32, ALogP 0.25, HBA 5, HBD 2, PSA 144.9, QED 0.31
Compound (SMILES): Nc1nc(OC(c2sccc2-c2ccco2)C(F)(F)F)cc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1
InChIKey: MCBFYQXJYBEXHO-OOJLDXBWSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: Inhibition of TPH2 in human BON cells assessed as inhibition of serotonin biosynthesis
Measurement: EC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 504.49, ALogP 4.68, HBA 8, HBD 3, PSA 137.49, QED 0.31
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@H](CCC#N)CC2)cc1)C(F)(F)F
InChIKey: IHSUMNRQVFTRRP-XERREHJYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 408.46, ALogP 4.92, HBA 3, HBD 1, PSA 64.33, QED 0.73
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@H](F)CC2)cc1)C(F)(F)F
InChIKey: MCQZOJFPSRKRQW-MPGHIAIKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells in presence of 3% human serum albumin
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 373.39, ALogP 4.34, HBA 2, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(C2=CC[C@H]3CN(C(=O)C4CCOCC4)C[C@@H]23)cc1
InChIKey: KTVGKRKFCUTGRP-HFRGRHLUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHOK1 cells by [3H]R(-)-alpha-methylhistamine displacement assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 408.59, ALogP 4, HBA 3, HBD 0, PSA 32.78, QED 0.74