lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1ccc(-c2nnc(C3CCN(Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)[nH]2)c[nH]1
InChIKey: WODXCEOADJHAKH-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 by cellular assay
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 555.64, ALogP 5.11, HBA 6, HBD 3, PSA 123.42, QED 0.26
Compound (SMILES): Nc1ccc(-c2nnc(C3CCN(Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)[nH]2)cn1
InChIKey: RPJKTTWXGDPQJT-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 by cellular assay
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 554.66, ALogP 5.4, HBA 7, HBD 3, PSA 129.47, QED 0.25
Compound (SMILES): O=c1[nH]ccc2nc(-c3ccc(CN4CCC(c5nnc(-c6cnccn6)[nH]5)CC4)cc3)c(-c3ccccc3)cc12
InChIKey: GDHFXVDRDHDCCN-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 by cellular assay
Measurement: IC50 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 540.63, ALogP 5.21, HBA 7, HBD 2, PSA 116.34, QED 0.3
Compound (SMILES): COc1ccc(-c2nnc(C3CCN(Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)[nH]2)cn1
InChIKey: JLQPVVYLBVGTJX-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 by cellular assay
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 569.67, ALogP 5.83, HBA 7, HBD 2, PSA 112.68, QED 0.25
Compound (SMILES): CC(C)Oc1cc(-c2ccc(C[C@@H](C)NC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O
InChIKey: KCTBUMIGOBQWOE-CLOONOSVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O02662
Assay: Agonist activity at dog recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 433.55, ALogP 5.09, HBA 4, HBD 3, PSA 78.79, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1
InChIKey: YUMYYTORLYHUFW-MSKIIMLESA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Blockade of conjugation of cathepsin C in human B721 cells to I125-labeled (S)-2-amino-N-((S)-1-(4-hydroxy-3-iodophenylsulfonyl)-5-phenylpent-1-en-3-yl)pentanamide pretreated for 30 mins before addition of I125-labeled (S)-2-amino-N-((S)-1-(4-hydroxy-3-iodophenylsulfonyl)-5-phenylpent-1-en-3-yl)pentanamide by SDS-PAGE
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 527.69, ALogP 3.55, HBA 5, HBD 2, PSA 104.81, QED 0.47
Compound (SMILES): O=C([C@@H]1C[C@H](Nc2cccc3ccccc23)CN1)N1Cc2ccccc2C1
InChIKey: WARLRLQWEAJUET-UGKGYDQZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 357.46, ALogP 3.52, HBA 3, HBD 2, PSA 44.37, QED 0.75
Compound (SMILES): O=C([C@@H]1C[C@H](Nc2ccc3ccccc3c2)CN1)N1Cc2ccccc2C1
InChIKey: WFOFPRCEEYVLCT-VXKWHMMOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 357.46, ALogP 3.52, HBA 3, HBD 2, PSA 44.37, QED 0.75
Compound (SMILES): NC(=O)Nc1sc(-c2ccccc2)cc1C(=O)N[C@H]1CCCNC1
InChIKey: UXZRCIBKIDILEF-LBPRGKRZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 31600 nM (pChEMBL 4.5)
Descriptors: MW 344.44, ALogP 2.39, HBA 4, HBD 4, PSA 96.25, QED 0.69
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)c2ccccn2)cc1)OCC1CCCO1
InChIKey: PLUSCNOLGPTWEQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK-499 from human ERG channel in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 481.53, ALogP 3.84, HBA 7, HBD 2, PSA 123.69, QED 0.47
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@@H](CC1CCCCC1)C(=O)O
InChIKey: UEAKFJHZEFJNCU-DEOSSOPVSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human glycogen phosphorylase alpha in absence of glucose
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 508.02, ALogP 6.6, HBA 3, HBD 4, PSA 107.53, QED 0.29
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3ccc4nccnc4c3N)cc2)c1
InChIKey: FJZXDUKUMALHNP-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCD
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 369.43, ALogP 4.83, HBA 4, HBD 3, PSA 92.93, QED 0.45
Compound (SMILES): CC(C)Oc1cc(-c2ccc(CCN[C@@H](C)[C@H](O)c3ccccc3)cc2)ccc1C(=O)O
InChIKey: WVYCDLWTGGHFDH-SIBVEZHUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O02662
Assay: Agonist activity at dog recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 433.55, ALogP 5.09, HBA 4, HBD 3, PSA 78.79, QED 0.41
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)c2ccc(F)cn2)cc1)OCC1CCCO1
InChIKey: DOCMMXGLCNAMKG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK-499 from human ERG channel in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 499.52, ALogP 3.98, HBA 7, HBD 2, PSA 123.69, QED 0.45
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@H](C(=O)O)C1CCCCC1
InChIKey: JLZZODAWIHKLRO-DEOSSOPVSA-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 absence of glucose
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 493.99, ALogP 6.21, HBA 3, HBD 4, PSA 107.53, QED 0.33
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cnc4c(-c5cnn(C)c5)cnn4c3N)cc2)c1
InChIKey: ZGDSBEUMPIMXBM-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 438.5, ALogP 4.33, HBA 7, HBD 3, PSA 115.16, QED 0.39
Compound (SMILES): COc1ccc(-c2cnc3c(Br)cnn3c2)cc1
InChIKey: PEXKNSGOEOREKM-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 304.15, ALogP 3.17, HBA 4, HBD 0, PSA 39.42, QED 0.73
Compound (SMILES): CCCOc1cc(-c2ccc(C[C@@H](C)NC[C@H](O)c3cccnc3)cc2)ccc1C(=O)O
InChIKey: PAMFWLSSFZPHMC-KOSHJBKYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O02662
Assay: Agonist activity at dog recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 0.51 nM (pChEMBL 9.289999961853027)
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 in human T47D cells assessed as alkaline phosphatase activity
Measurement: EC50 = 4.3 nM (pChEMBL 8.369999885559082)
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 absence of glucose
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
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: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3 by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 437.51, ALogP 4.94, HBA 6, HBD 3, PSA 102.27, QED 0.37
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N1CCCC1
InChIKey: PVIKRKVTPIEUAJ-RQJHMYQMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 9900 nM (pChEMBL 5)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 319.4, ALogP 1.64, HBA 4, HBD 2, PSA 84.66, QED 0.75
Compound (SMILES): CN1CCN(CC(c2cccc(Cl)c2)C2(O)CCCCC2)CC1.Cl.Cl
InChIKey: KVRIVKGFVFCJEI-UHFFFAOYSA-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 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 336.91, ALogP 3.37, HBA 3, HBD 1, PSA 26.71, QED 0.91
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 VEGFR2-mediated survival of HUVEC
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
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: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met phosphorylation by HTRF assay
Measurement: Ki = 1 nM (pChEMBL 9)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 227.31, ALogP -0.8, HBA 3, HBD 4, PSA 108.23, QED 0.28
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCCC1
InChIKey: IZWPGYBNYFIMCH-VIFPVBQESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 198.31, ALogP 1.37, HBA 2, HBD 1, PSA 46.33, QED 0.74
Compound (SMILES): Cl.Cl.OC1(C(CN2CCNCC2)c2cccc(Cl)c2)CCCCC1
InChIKey: NESUISGAACOCQG-UHFFFAOYSA-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 = 45 nM (pChEMBL 7.349999904632568)
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 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 = 340 nM (pChEMBL 6.46999979019165)
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 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 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 322.88, ALogP 3.02, HBA 3, HBD 2, PSA 35.5, QED 0.89
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst4 receptor by autoradiography
Measurement: IC50 = 349 nM (pChEMBL 6.460000038146973)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst4 receptor by autoradiography
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst4 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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst4 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst4 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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst4 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst4 receptor by autoradiography
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst4 receptor by autoradiography
Measurement: IC50 = 715 nM (pChEMBL 6.150000095367432)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst4 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst4 receptor by autoradiography
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst4 receptor by autoradiography
Measurement: IC50 = 908 nM (pChEMBL 6.039999961853027)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst4 receptor by autoradiography
Measurement: IC50 = 479 nM (pChEMBL 6.320000171661377)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst4 receptor by autoradiography
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst4 receptor by autoradiography
Measurement: IC50 = 831 nM (pChEMBL 6.079999923706055)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst4 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst4 receptor by autoradiography
Measurement: IC50 = 728 nM (pChEMBL 6.139999866485596)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst4 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst4 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst4 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst4 receptor by autoradiography
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst4 receptor by autoradiography
Measurement: IC50 = 551 nM (pChEMBL 6.260000228881836)
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 VEGFR2-mediated survival of HUVEC
Measurement: IC50 = 329 nM (pChEMBL 6.480000019073486)
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 VEGFR2-mediated survival of HUVEC
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
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 phosphorylation by HTRF assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
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(Cl)C1
InChIKey: OBJBAOJVSFXKFS-SMOXQLQSSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
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 = 2100 nM (pChEMBL 5.679999828338623)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst4 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst4 receptor by autoradiography
Measurement: IC50 = 883 nM (pChEMBL 6.050000190734863)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst4 receptor by autoradiography
Measurement: IC50 = 813 nM (pChEMBL 6.090000152587891)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst4 receptor by autoradiography
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst4 receptor by autoradiography
Measurement: IC50 = 905 nM (pChEMBL 6.039999961853027)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst4 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst4 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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst4 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst4 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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst4 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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst4 receptor by autoradiography
Measurement: IC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 1667.63
Compound (SMILES): c1coc(C2CCCN2)c1
InChIKey: LIFJPSLQRGQNMM-UHFFFAOYSA-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 = 16595.87 nM (pChEMBL 4.78000020980835)
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 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 = 89125.09 nM (pChEMBL 4.050000190734863)
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 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 = 51286.14 nM (pChEMBL 4.289999961853027)
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 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 = 29512.09 nM (pChEMBL 4.53000020980835)
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 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 = 69183.1 nM (pChEMBL 4.159999847412109)
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 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 = 79432.82 nM (pChEMBL 4.099999904632568)
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 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 = 56234.13 nM (pChEMBL 4.25)
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 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 = 24547.09 nM (pChEMBL 4.610000133514404)
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 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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 165.24, ALogP 2.35, HBA 2, HBD 0, PSA 16.38, QED 0.63
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 VEGFR2-mediated survival of HUVEC
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
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: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met phosphorylation by HTRF assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
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 M1250T mutant by HTRF assay
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 539.59, ALogP 4.71, HBA 9, HBD 2, PSA 120.5, QED 0.29
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN
InChIKey: BEXSRKUIBIGLOG-UWVGGRQHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 224.31, ALogP -0.04, HBA 4, HBD 2, PSA 96.14, QED 0.64
Compound (SMILES): N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N1CCSC1
InChIKey: DWAKHDJEQWYPSW-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 351.47, ALogP 1.94, HBA 5, HBD 2, PSA 84.66, QED 0.7
Compound (SMILES): Cc1ccc([C@@H]2CCCN2C)o1
InChIKey: NTRCVGKENRJOLL-VIFPVBQESA-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 = 47863.01 nM (pChEMBL 4.320000171661377)
Descriptors: MW 165.24, ALogP 2.35, HBA 2, HBD 0, PSA 16.38, QED 0.63
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 type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of 11beta-HSD2 by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of 11beta-HSD2 by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of 11beta-HSD2 by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of 11beta-HSD2 by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 265.32, ALogP 0.25, HBA 5, HBD 2, PSA 144.9, 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 in presence of 3% human serum albumin
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
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 type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of 11beta-HSD2 by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Inverse agonist activity at human H3 receptor expressed in CHOK1 cells by GTPgammaS binding assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 408.59, ALogP 4, HBA 3, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): O=C(NCc1ccc(F)cc1)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)C2C1
InChIKey: SFRQIPRTNYHJHP-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at neuropeptide S receptor (unknown origin) expressed in CHO cells assessed as cAMP level after 30 mins by phosphate-buffered saline assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 445.49, ALogP 4.12, HBA 3, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): N#C[C@@H]1C[C@H](N=[N+]=[N-])CN1C(=O)[C@@H](N)CCCCNC(=O)OCc1ccccc1
InChIKey: QAXBLMRSELOUNT-ULQDDVLXSA-N
Target: Dipeptidyl peptidase IV (SINGLE PROTEIN), Porphyromonas gingivalis
UniProt: O31048
Assay: Inhibition of Porphyromonas gingivalis N-terminal His-tagged DPP4 expressed in Escherichia coli using Gly-Pro-p-nitroanilide as substrate
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 399.46, ALogP 2.21, HBA 6, HBD 2, PSA 157.21, QED 0.28
Compound (SMILES): CC[C@@H](C)[C@H](N)C(=O)N1C[C@H](N=[N+]=[N-])C[C@H]1C#N
InChIKey: QZBJOAGVNBRVQF-IMSYWVGJSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
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(c1cccc2ccccc12)c1cccc2ccccc12
InChIKey: NIEOSVALBWLZSH-VBOOUTDYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 517.64, ALogP 6.43, HBA 5, HBD 1, PSA 122.12, QED 0.12
Compound (SMILES): N#C[C@@H]1C[C@H](N=[N+]=[N-])CN1C(=O)[C@@H](N)CCCCNc1ccc2ccccc2c1
InChIKey: JRGWJCOGZPLJDY-UFYCRDLUSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 391.48, ALogP 3.55, HBA 5, HBD 2, PSA 130.91, QED 0.31
Compound (SMILES): FC(F)(F)c1nc2c(N3CCN(CCOc4cccc5nc(C(F)(F)F)[nH]c45)CC3)cccc2[nH]1
InChIKey: RAWNXBFPDHQTHO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5HT1A receptor
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 498.43, ALogP 4.68, HBA 5, HBD 2, PSA 73.07, QED 0.39
Compound (SMILES): FC(F)(F)c1nc2c(N3CCN(CCOc4cccc5[nH]c(=S)[nH]c45)CC3)cccc2[nH]1
InChIKey: ZPFVOMYXTKCCLP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5HT1A receptor
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 462.5, ALogP 4.32, HBA 5, HBD 3, PSA 75.97, QED 0.39
Compound (SMILES): Cn1cc(/C=C2\C(=O)Nc3ccccc32)c2ccccc21
InChIKey: TUEUOKHPXFAOIV-GDNBJRDFSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of GAL4 fused TrkA (unknown origin) expressed in PC12 cells transfected with pFA2-Elk plasmid and pFR-luciferase plasmid measured for 18 hrs by luciferase reporter gene assay
Measurement: IC50 = 997.7 nM (pChEMBL 6)
Descriptors: MW 274.32, ALogP 3.67, HBA 2, HBD 1, PSA 34.03, QED 0.67
Compound (SMILES): COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2
InChIKey: ACRHBAYQBXXRTO-OAQYLSRUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 468.59, ALogP 3.31, HBA 6, HBD 0, PSA 60.47, QED 0.53
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-n2c(-c3cccnc3)nc3cccnc32)cc1)NC1=C(Br)C(=O)C12CCCCC2
InChIKey: WQKGOLGYPXZSSX-QFIPXVFZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 572.46, ALogP 5.21, HBA 7, HBD 2, PSA 110, QED 0.31
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ccccc34)CNC2=O)cc(OC)c1OC
InChIKey: YTFRDKYCZHOSMM-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human recombinant FAK
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 364.4, ALogP 3.23, HBA 4, HBD 2, PSA 72.58, QED 0.73
Compound (SMILES): FC1(F)CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)C1
InChIKey: PXLDHSKDCUXBTE-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 phosphorylation in human by C33a cells by IPKA assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 629.72, ALogP 6.76, HBA 8, HBD 1, PSA 99.61, QED 0.21