lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H]1CCCN1C(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C)C(C)C)C(C)C)[C@@H](C)O
InChIKey: XDIZWLNVJWPNLA-NQZUILSUSA-N
Target: Pituitary adenylate cyclase-activating polypeptide type I receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41586
Assay: Antagonist activity at human recombinant PAC1 receptor expressed in CHO cells assessed as reduction in PACAP38-induced calcium mobilization by FLIPR assay
Measurement: Kd = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 4544.37
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C)[C@@H](C)O
InChIKey: KAFUKYVYCJDKQM-DCDKHXQRSA-N
Target: Pituitary adenylate cyclase-activating polypeptide type I receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41586
Assay: Agonist activity at human recombinant PAC1 receptor expressed in CHO cells assessed as PACAP38-induced calcium mobilization by FLIPR assay
Measurement: EC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 3145.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C)C(C)C)C(C)C)[C@@H](C)O
InChIKey: LVYOIWNDYDNRGM-IBHKPIFSSA-N
Target: Pituitary adenylate cyclase-activating polypeptide type I receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41586
Assay: Agonist activity at human recombinant PAC1 receptor expressed in CHO cells assessed as PACAP38-induced calcium mobilization by FLIPR assay
Measurement: EC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 4532.36
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(C)(C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C)C(C)C)C(C)C)[C@@H](C)O
InChIKey: YDVOYYLDKKIDMW-YCRPHLJHSA-N
Target: Pituitary adenylate cyclase-activating polypeptide type I receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41586
Assay: Agonist activity at human recombinant PAC1 receptor expressed in CHO cells assessed as PACAP38-induced calcium mobilization by FLIPR assay
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 4562.39
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N1CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2cnc[nH]2)C1=O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C
InChIKey: WEQSSPCVZNLCTL-BBXYQMLXSA-N
Target: Pituitary adenylate cyclase-activating polypeptide type I receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41586
Assay: Agonist activity at human recombinant PAC1 receptor expressed in CHO cells assessed as PACAP38-induced calcium mobilization by FLIPR assay
Measurement: EC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 3173.7
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N1CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2cnc[nH]2)C1=O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C)C(C)C)C(C)C
InChIKey: AATIGMNUKQVYKM-LWSGJTSESA-N
Target: Pituitary adenylate cyclase-activating polypeptide type I receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41586
Assay: Agonist activity at human recombinant PAC1 receptor expressed in CHO cells assessed as PACAP38-induced calcium mobilization by FLIPR assay
Measurement: EC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 4560.37
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N1c2ccccc2CC1C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C)[C@@H](C)O
InChIKey: UJPZTCQQNJJMDP-FXUVBOKESA-N
Target: Pituitary adenylate cyclase-activating polypeptide type I receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41586
Assay: Agonist activity at human recombinant PAC1 receptor expressed in CHO cells assessed as PACAP38-induced calcium mobilization by FLIPR assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 3145.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C)[C@@H](C)O
InChIKey: OKNLYYKZGQNLMI-BODDWUHHSA-N
Target: Pituitary adenylate cyclase-activating polypeptide type I receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41586
Assay: Agonist activity at human recombinant PAC1 receptor expressed in CHO cells assessed as PACAP38-induced calcium mobilization by FLIPR assay
Measurement: EC50 = 564 nM (pChEMBL 6.25)
Descriptors: MW 3159.67
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C)C(C)C)C(C)C)[C@@H](C)O
InChIKey: RRAVOYYAEVZOLX-NKPJTOMSSA-N
Target: Pituitary adenylate cyclase-activating polypeptide type I receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41586
Assay: Agonist activity at human recombinant PAC1 receptor expressed in CHO cells assessed as PACAP38-induced calcium mobilization by FLIPR assay
Measurement: EC50 = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 4546.35
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C)C(C)C)C(C)C
InChIKey: BGZYREVJBMQLGS-ONKNJJKASA-N
Target: Pituitary adenylate cyclase-activating polypeptide type I receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41586
Assay: Antagonist activity at human recombinant PAC1 receptor expressed in CHO cells assessed as reduction in PACAP38-induced calcium mobilization by FLIPR assay
Measurement: Kd = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 4024.82
Compound (SMILES): O=C(N[C@H](CCCCCB(O)O)C(=O)Nc1cccc(-c2ccccc2)c1)c1ccccc1
InChIKey: QCMOMEOGDAWUFS-XMMPIXPASA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 by fluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 444.34
Compound (SMILES): O=C(N[C@@H](CCCCCB(O)O)C(=O)Nc1cccc(-c2ccccc2)c1)c1cccnc1
InChIKey: ABEDQOQTISCLFO-QHCPKHFHSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 by fluorimetry
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 445.33
Compound (SMILES): O=C(N[C@H](CCCCCB(O)O)C(=O)Nc1cccc(-c2ccccc2)c1)c1cccnc1
InChIKey: ABEDQOQTISCLFO-HSZRJFAPSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 by fluorimetry
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 445.33
Compound (SMILES): O=C(N[C@@H](CCCCCB(O)O)C(=O)Nc1cccc(-c2ccccc2)c1)c1cncs1
InChIKey: KWEAONYBPFXGPU-FQEVSTJZSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 by fluorimetry
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 451.36
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3c(c(N)c2C1c1ccc(-c2ccccc2)cc1)CCCC3
InChIKey: ZRWLPNPYQIGISH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 439.56, ALogP 5.6, HBA 5, HBD 2, PSA 77.24, QED 0.52
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(CN(c2ccc3c(c2)CCC3)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIKey: WFUXVTIXEWVFED-UHFFFAOYSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Displacement of [125I]porcine GIP from human recombinant GIPR receptor expressed in BHK cells by scintillation proximity assay
Measurement: IC50 = 1095 nM (pChEMBL 5.960000038146973)
Descriptors: MW 565.62, ALogP 6.86, HBA 5, HBD 2, PSA 82.53, QED 0.23
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(CN(c2ccc3c(c2)CCC3)c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)cc1
InChIKey: YZUIGWQMHIUXNA-UHFFFAOYSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Displacement of [125I]porcine GIP from human recombinant GIPR receptor expressed in BHK cells by scintillation proximity assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 581.62, ALogP 6.74, HBA 6, HBD 2, PSA 91.76, QED 0.22
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(CN(c2ccc3c(c2)CCC3)c2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1
InChIKey: MDDANNKYTHKAHR-UHFFFAOYSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Displacement of [125I]porcine GIP from human recombinant GIPR receptor expressed in BHK cells by scintillation proximity assay
Measurement: IC50 = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 566.51, ALogP 7.15, HBA 5, HBD 2, PSA 82.53, QED 0.22
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(CN(c2ccc3c(c2)CCCC3)c2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1
InChIKey: HHLCSKJKCZOHTH-UHFFFAOYSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Displacement of [125I]porcine GIP from human recombinant GIPR receptor expressed in BHK cells by scintillation proximity assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 580.54, ALogP 7.54, HBA 5, HBD 2, PSA 82.53, QED 0.21
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(CN(c2ccc3c(c2)CCCC3)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIKey: SGTLXOZGCVZYAN-UHFFFAOYSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Displacement of [125I]porcine GIP from human recombinant GIPR receptor expressed in BHK cells by scintillation proximity assay
Measurement: IC50 = 564 nM (pChEMBL 6.25)
Descriptors: MW 579.64, ALogP 7.25, HBA 5, HBD 2, PSA 82.53, QED 0.22
Compound (SMILES): COc1ccc(CC(=O)NC(N/C(=N/C#N)Nc2cccnc2C)C(C)(C)C)cc1OC
InChIKey: JCUVESKNHYAPDG-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 438.53, ALogP 2.98, HBA 6, HBD 3, PSA 120.66, QED 0.26
Compound (SMILES): COc1ccc(CC(=O)NC(N/C(=N/C#N)Nc2ccc(F)cc2)C(C)(C)C)cc1OC
InChIKey: FPBVLMYNOBHHKZ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 441.51, ALogP 3.41, HBA 5, HBD 3, PSA 107.77, QED 0.26
Compound (SMILES): COc1ccc(CC(=O)NC(N/C(=N/C#N)Nc2cccc(F)c2F)C(C)(C)C)cc1OC
InChIKey: ZUZVHVFHAIYDLQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 459.5, ALogP 3.55, HBA 5, HBD 3, PSA 107.77, QED 0.25
Compound (SMILES): COc1ccc(CC(=O)NC(N/C(=N/C#N)Nc2cc(F)cc(F)c2)C(C)(C)C)cc1OC
InChIKey: NMBBNVQJNLGIRN-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 459.5, ALogP 3.55, HBA 5, HBD 3, PSA 107.77, QED 0.25
Compound (SMILES): COc1ccc(CNc2ncnc3ccc(-c4ccccc4OC)cc23)c(OC)c1
InChIKey: OSVZIASUYIZLLS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 401.47, ALogP 4.93, HBA 6, HBD 1, PSA 65.5, QED 0.47
Compound (SMILES): COc1ccc(CNc2ncnc3ccc(-c4cccc(NS(C)(=O)=O)c4)cc23)c(OC)c1
InChIKey: RPJOKHULJJNVQW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 464.55, ALogP 4.3, HBA 7, HBD 2, PSA 102.44, QED 0.4
Compound (SMILES): Cc1cccc(CNc2ncnc3ccc(-c4ccc(C(=O)N(C)C)cc4)cc23)c1
InChIKey: UHPNAZQXPRYSMC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 396.49, ALogP 4.92, HBA 4, HBD 1, PSA 58.12, QED 0.52
Compound (SMILES): COc1ccc(NC(=S)N/N=C2\C(=O)Nc3ccccc32)cc1
InChIKey: FMJRZOAMRUEUOG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclinA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 326.38, ALogP 2.34, HBA 4, HBD 3, PSA 74.75, QED 0.6
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: NVJJSDYPFZXQGJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at recombinant human nAChRalpha7 expressed in HEK293 Flip-In cells co-expressing RIC3 assessed as increase in intra cellular calcium level after 10 mins by fluorescence relative to control
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 418.9, ALogP 3.93, HBA 5, HBD 1, PSA 91.39, QED 0.64
Compound (SMILES): O=C(N[C@H](CCCCCB(O)O)C(=O)Nc1cccc(-c2ccccc2)c1)c1cncs1
InChIKey: KWEAONYBPFXGPU-HXUWFJFHSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 by fluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 451.36
Compound (SMILES): CC(=O)c1c(Nc2ccc(Cl)cc2)[nH]c2c(Cl)cc([N+](=O)[O-])cc2c1=O
InChIKey: DVJGXMUWYFGXAS-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain by fluorometric assay using pep2 as substrate
Measurement: IC50 = 8080 nM (pChEMBL 5.090000152587891)
Descriptors: MW 392.2, ALogP 4.69, HBA 5, HBD 2, PSA 105.1, QED 0.38
Compound (SMILES): CC(=O)c1c(Nc2ccc(C(C)(C)C)cc2)[nH]c2c(Cl)cc([N+](=O)[O-])cc2c1=O
InChIKey: XXOWAPKTUPTIDL-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain by fluorometric assay using pep2 as substrate
Measurement: IC50 = 7430 nM (pChEMBL 5.130000114440918)
Descriptors: MW 413.86, ALogP 5.33, HBA 5, HBD 2, PSA 105.1, QED 0.34
Compound (SMILES): COc1ccc(C(=O)c2ccc(CN(C)Cc3ccccc3)cc2)cc1OC
InChIKey: QTEXQXLUTOICEV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE by Ellman's method
Measurement: IC50 = 60700 nM (pChEMBL 4.21999979019165)
Descriptors: MW 375.47, ALogP 4.57, HBA 4, HBD 0, PSA 38.77, QED 0.54
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3c(c(N)c2C1c1ccc(OC)c(OC)c1)CCCC3
InChIKey: AAEYHJGXSUBKQJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 423.51, ALogP 3.95, HBA 7, HBD 2, PSA 95.7, QED 0.7
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3c(c(N)c2C1c1cccnc1)CCCC3
InChIKey: ONYCNUPACZTCCG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.45, ALogP 3.33, HBA 6, HBD 2, PSA 90.13, QED 0.81
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3c(c(N)c2C1c1ccncc1)CCCC3
InChIKey: JYCNMGJHVNKCCF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.45, ALogP 3.33, HBA 6, HBD 2, PSA 90.13, QED 0.81
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3c(c(N)c2[C@H]1c1ccc(OC)cc1)CCCC3
InChIKey: ZNRGREFWBCWZAU-IBGZPJMESA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.49, ALogP 3.95, HBA 6, HBD 2, PSA 86.47, QED 0.77
Compound (SMILES): Cc1cc(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)ccc1C(C)C
InChIKey: MYYKZRMEYNXGOG-UHFFFAOYSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Displacement of [125I]porcine GIP from human recombinant GIPR receptor expressed in BHK cells by scintillation proximity assay
Measurement: IC50 = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 581.66, ALogP 7.8, HBA 5, HBD 2, PSA 82.53, QED 0.2
Compound (SMILES): Cc1cc(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)ccc1C(C)C
InChIKey: FDAPJZJLEIYQAN-UHFFFAOYSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Displacement of [125I]porcine GIP from human recombinant GIPR receptor expressed in BHK cells by scintillation proximity assay
Measurement: IC50 = 584 nM (pChEMBL 6.230000019073486)
Descriptors: MW 649.66, ALogP 8.82, HBA 5, HBD 2, PSA 82.53, QED 0.17
Compound (SMILES): CC(C)(C)c1ccc(-c2csc(N(Cc3ccc(C(=O)NCCC(=O)O)cc3)c3ccc(C(C)(C)C)cc3)n2)cc1
InChIKey: XKENBIHIHWFSFY-UHFFFAOYSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Displacement of [125I]porcine GIP from human recombinant GIPR receptor expressed in BHK cells by scintillation proximity assay
Measurement: IC50 = 729 nM (pChEMBL 6.139999866485596)
Descriptors: MW 569.77, ALogP 7.95, HBA 5, HBD 2, PSA 82.53, QED 0.21
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(CN(c2nc(-c3ccc(Cl)c(Cl)c3)cs2)C2CCCc3ccccc32)cc1
InChIKey: RFXQGXOPDUTHKY-UHFFFAOYSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Displacement of [125I]porcine GIP from human recombinant GIPR receptor expressed in BHK cells by scintillation proximity assay
Measurement: IC50 = 1113 nM (pChEMBL 5.949999809265137)
Descriptors: MW 580.54, ALogP 7.41, HBA 5, HBD 2, PSA 82.53, QED 0.22
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)CC(C)(C)C2
InChIKey: XNUIQJWHESYIAP-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB03
Assay: Inhibition of human ELOVL3 expressed in african green monkey COS7 cells assessed as stearoyl-CoA elongation
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 495.5, ALogP 4.96, HBA 4, HBD 1, PSA 75.17, QED 0.56
Compound (SMILES): CS(=O)(=O)Nc1ccccc1C(=O)O
InChIKey: VESLFCBOKMWCRG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 215.23, ALogP 0.76, HBA 3, HBD 2, PSA 83.47, QED 0.78
Compound (SMILES): COc1ccc(CC(=O)NC(N/C(=N/C#N)NCc2ccccc2Cl)C(C)(C)C)cc1OC
InChIKey: MJJHHGVOKPPXDU-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 471.99, ALogP 3.6, HBA 5, HBD 3, PSA 107.77, QED 0.23
Compound (SMILES): COc1ccc(CC(=O)NC(N/C(=N/C#N)Nc2ccc(F)c(F)c2)C(C)(C)C)cc1OC
InChIKey: AMOWZZLRWWFKJM-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 459.5, ALogP 3.55, HBA 5, HBD 3, PSA 107.77, QED 0.25
Compound (SMILES): COc1ccc(CC(=O)NC(N/C(=N/C#N)Nc2cccc(C)c2)C(C)(C)C)cc1OC
InChIKey: MKEZAJMPEUOUOT-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 437.54, ALogP 3.58, HBA 5, HBD 3, PSA 107.77, QED 0.26
Compound (SMILES): COc1ccc(CC(=O)NC(N/C(=N/C#N)Nc2ccc(C)cc2)C(C)(C)C)cc1OC
InChIKey: ZLQATYRCGGGMDV-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 437.54, ALogP 3.58, HBA 5, HBD 3, PSA 107.77, QED 0.26
Compound (SMILES): CN(C)c1ccc(-c2ccc3ncnc(NCc4ccccc4)c3c2)cc1
InChIKey: RUQXKKVIBSBOED-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 354.46, ALogP 4.97, HBA 4, HBD 1, PSA 41.05, QED 0.55
Compound (SMILES): COc1ccc(CNc2ncnc3ccc(-c4ccc(C(=O)N(C)C)cc4)cc23)c(OC)c1
InChIKey: IALFGRACFUYULM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 442.52, ALogP 4.63, HBA 6, HBD 1, PSA 76.58, QED 0.45
Compound (SMILES): N#Cc1ccccc1-c1ccc2ncnc(NCc3ccccc3)c2c1
InChIKey: UZMXTQWMTLSROV-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.4, ALogP 4.78, HBA 4, HBD 1, PSA 61.6, QED 0.58
Compound (SMILES): COc1ccccc1CNc1ncnc2ccc(-c3cccc(NS(C)(=O)=O)c3)cc12
InChIKey: AYQPDDHPUFPFIA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 434.52, ALogP 4.29, HBA 6, HBD 2, PSA 93.21, QED 0.45
Compound (SMILES): Cc1cccc(CNc2ncnc3ccc(-c4ccccc4CN(C)C)cc23)c1
InChIKey: XPZSKNGHSYTUML-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 382.51, ALogP 5.28, HBA 4, HBD 1, PSA 41.05, QED 0.49
Compound (SMILES): CC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: WIBYQJGBQDEORP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at recombinant human nAChRalpha7 expressed in HEK293 Flip-In cells co-expressing RIC3 assessed as increase in intra cellular calcium level after 10 mins by fluorescence relative to control
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 388.88, ALogP 3.96, HBA 4, HBD 1, PSA 82.16, QED 0.69
Compound (SMILES): CCC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: ABACVOXFUHDKNZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.9, ALogP 4.35, HBA 4, HBD 1, PSA 82.16, QED 0.64
Compound (SMILES): CC(=O)c1c(Nc2ccc(C)cc2Cl)[nH]c2c([N+](=O)[O-])cc(Cl)cc2c1=O
InChIKey: AWOGCPXUTJBQEG-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain by fluorometric assay using pep2 as substrate
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 406.23, ALogP 5, HBA 5, HBD 2, PSA 105.1, QED 0.36
Compound (SMILES): CC(=O)c1c(Nc2ccc(Cl)cc2Cl)[nH]c2c([N+](=O)[O-])cc(Cl)cc2c1=O
InChIKey: RPOGXQPJVKMLKU-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain by fluorometric assay using pep2 as substrate
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 426.64, ALogP 5.34, HBA 5, HBD 2, PSA 105.1, QED 0.33
Compound (SMILES): COc1ccc(C(=O)c2ccc(CN(C)CCN(C)C)cc2)cc1OC
InChIKey: VNQCVFGDGAJHND-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE by Ellman's method
Measurement: IC50 = 88800 nM (pChEMBL 4.050000190734863)
Descriptors: MW 356.47, ALogP 2.93, HBA 5, HBD 0, PSA 42.01, QED 0.65
Compound (SMILES): COc1ccc(C(=O)c2ccc(CN(C)Cc3cccc([N+](=O)[O-])c3)cc2)cc1OC
InChIKey: QWQUTXMNDAXDHI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.47, ALogP 4.48, HBA 6, HBD 0, PSA 81.91, QED 0.29
Compound (SMILES): c1ccc2c(C(c3c[nH]c4ccccc34)c3c[nH]c4ccccc34)c[nH]c2c1
InChIKey: AXZRNKFNIAOZEK-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO cells assessed as beta-arrestin recruitment after 90 mins by beta-galactosidase complementation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.45, ALogP 6.31, HBA 0, HBD 3, PSA 47.37, QED 0.33
Compound (SMILES): CC(=O)O[C@H](CCC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)CC/C=C/[C@H](C)CCCc1ccccc1)[C@H]2O)[C@H](C)Cc1ccccc1
InChIKey: KQMNJFMTGHRJHM-ZFSXNWTMSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 754.83, ALogP 4.08, HBA 11, HBD 5, PSA 223.42, QED 0.09
Compound (SMILES): O=c1c(-c2ccccc2)coc2cc(O)ccc12
InChIKey: WMKOZARWBMFKAS-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): COc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1
InChIKey: KQMVAGISDHMXJJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of human recombinant ALDH2
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 284.27, ALogP 2.88, HBA 5, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(O)c2)Oc2cc(O)ccc21
InChIKey: RGNXWPVNPFAADO-NSIKDUERSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 270.24, ALogP 2.42, HBA 5, HBD 3, PSA 86.99, QED 0.55
Compound (SMILES): O=C1CCCC[C@@H]1Cc1c(Br)c(O)c(O)c(Br)c1Br
InChIKey: LLMBLIAKCCQZSI-ZCFIWIBFSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 esterase activity using 4-nitrophenylacetate as substrate
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 456.96, ALogP 4.69, HBA 3, HBD 2, PSA 57.53, QED 0.5
Compound (SMILES): C[C@H]1CCCC(=O)CCCCCc2cc(O)cc(O)c2C(=O)O1
InChIKey: APJDQUGPCJRQRJ-LBPRGKRZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)
Measurement: IC50 = 42657.95 nM (pChEMBL 4.369999885559082)
Descriptors: MW 320.38, ALogP 3.5, HBA 5, HBD 2, PSA 83.83, QED 0.71
Compound (SMILES): C[C@H]1CCC[C@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1
InChIKey: DWTTZBARDOXEAM-GXTWGEPZSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 322.4, ALogP 3.29, HBA 5, HBD 3, PSA 86.99, QED 0.64
Compound (SMILES): C[C@H]1CCC[C@@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1
InChIKey: DWTTZBARDOXEAM-JSGCOSHPSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 322.4, ALogP 3.29, HBA 5, HBD 3, PSA 86.99, QED 0.64
Compound (SMILES): COc1ccc2c(c1O)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
InChIKey: QELDJEKNFOQJOY-ZDUSSCGKSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 341.41, ALogP 3.17, HBA 5, HBD 1, PSA 51.16, QED 0.93
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1O
InChIKey: XGEYXJDOVMEJNG-HTFDPZBKSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 450.4, ALogP -0.42, HBA 11, HBD 8, PSA 197.37, QED 0.16
Compound (SMILES): COc1ccc2c(c1OC)CN1CCc3cc4c(cc3[C@@H]1C2)OCO4
InChIKey: VZTUIEROBZXUFA-INIZCTEOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor (unknown origin) expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 339.39, ALogP 3.09, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): CC(C)=CCc1c(O)c(CC=C(C)C)c2occ(-c3ccc(O)cc3)c(=O)c2c1O
InChIKey: UCHYSPNEUSDFQR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 406.48, ALogP 5.59, HBA 5, HBD 3, PSA 90.9, QED 0.48
Compound (SMILES): CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21.Cl.Cl
InChIKey: JROGBPMEKVAPEH-GXGBFOEMSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 75.7 nM (pChEMBL 7.119999885559082)
Descriptors: MW 480.65, ALogP 4.94, HBA 6, HBD 1, PSA 52.19, QED 0.61
Compound (SMILES): CC1(C)N(O)C(c2ccc(C(=O)O)cc2)=[N+]([O-])C1(C)C
InChIKey: QSSNLQPWTLQYTB-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 278.31, ALogP 1.9, HBA 4, HBD 2, PSA 86.84, QED 0.64
Compound (SMILES): CC(C)=CCc1c(O)ccc2c1O[C@H](c1ccc(O)cc1)CC2=O
InChIKey: KYFBXCHUXFKMGQ-IBGZPJMESA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of Xanthine oxidase (unknown origin)
Measurement: IC50 = 14430 nM (pChEMBL 4.840000152587891)
Descriptors: MW 324.38, ALogP 4.31, HBA 4, HBD 2, PSA 66.76, QED 0.83
Compound (SMILES): C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3.[Cl-]
InChIKey: GIZKAXHWLRYMLE-UHFFFAOYSA-M
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 332.34, ALogP 3.43, HBA 4, HBD 0, PSA 40.8, QED 0.37
Compound (SMILES): Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ccncc2)cc1
InChIKey: MHSLDASSAFCCDO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: Immobilized Metal Affinity Polarization (IMAP) Assay: The MAPK13 blocking activity of test compounds was determined using an immobilized metal affinity polarization (IMAP) assay containing activated MAPK13, FITC-labeled substrate, and test compound. Full-length 6-His-tagged MAPK13 and constitutively active GST-MKK6 were prepared as described below. Activated MAPK13 was generated in 50 mM Hepes, 10 mM MgCl2 and 1 mM DTT, containing 1 uM MAPK13, 2 uM MKK6 and 50 uM ATP for 1 h at 25° C. MKK6 was removed by incubation with glutathione SEPHAROSE 4B beads (GE Healthcare Biosciences). MAPK13 activation was confirmed by Western blot using anti-phospho-p38-MAPK (T180/Y182) antibody (R& D Systems, Minneapolis, Minn.). IMAP assays were performed in 96-well non-treated half-area black plates or 384-well black plates (Corning Inc., Corning, N.Y.) in a final reaction volume of 20 ul using the linear phase of the rate kinetics. Assay reactions contained 0-100 uM test compound, 5-35 nM (EC80) activated MAPK13, 3 uM.
Measurement: IC50 = 82.72 nM (pChEMBL 7.079999923706055)
Descriptors: MW 365.44, ALogP 4.55, HBA 5, HBD 2, PSA 81.07, QED 0.71
Compound (SMILES): CC(C)CNc1nc(C#N)nc(N2CCOCC2)c1N
InChIKey: LADNPCFYVROVIW-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 276.34, ALogP 0.83, HBA 7, HBD 2, PSA 100.09, QED 0.84
Compound (SMILES): CC(C)(C)CNc1nc(C#N)nc(N2CCOCC2)c1N
InChIKey: HLZVKJIKNRQXFG-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 290.37, ALogP 1.23, HBA 7, HBD 2, PSA 100.09, QED 0.86
Compound (SMILES): Cc1cc(Nc2nccc(-c3nccs3)n2)cc(C(F)(F)F)c1
InChIKey: LZZSVMHMGFYOIP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: Ki = 1357 nM (pChEMBL 5.869999885559082)
Descriptors: MW 336.34, ALogP 4.67, HBA 5, HBD 1, PSA 50.7, QED 0.75
Compound (SMILES): Cc1cc(Nc2nn(CC(=O)c3ccccc3)c(=O)c3ccccc23)n[nH]1
InChIKey: ZYWAUCIAPLYMIZ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.39, ALogP 3.05, HBA 6, HBD 2, PSA 92.67, QED 0.53
Compound (SMILES): COc1ccc(NC(=O)c2ccc(C(=N)N(C)C)cc2F)c(C(=O)Nc2ccc(Cl)cn2)c1
InChIKey: LMFPOQCLAWEMKA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by patch-clamp method
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 469.9, ALogP 4.27, HBA 5, HBD 3, PSA 107.41, QED 0.37
Compound (SMILES): O=C(CCl)Nc1c[nH]c(=O)[nH]c1=O
InChIKey: HPHUJFLDBKOWSX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 203.59, ALogP -0.76, HBA 3, HBD 3, PSA 94.82, QED 0.55
Compound (SMILES): CC(C)CNc1nc(C#N)nc(N2CCNCC2)c1N
InChIKey: PCCGUZVUPBIHJH-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 275.36, ALogP 0.41, HBA 7, HBD 3, PSA 102.89, QED 0.73
Compound (SMILES): Cc1cc(Nc2nn(Cc3cc(F)ccc3F)c(=O)c3ccccc23)n[nH]1
InChIKey: SVTBFGDAWVMFBQ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.36, ALogP 3.5, HBA 5, HBD 2, PSA 75.6, QED 0.58
Compound (SMILES): NC(=O)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: CTJLVLGGZRLZTF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 308.38, ALogP 2.69, HBA 2, HBD 1, PSA 63.4, QED 0.95
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1CCC(F)(F)C1
InChIKey: QWEWGXUTRTXFRF-KBPBESRZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 366.42, ALogP 0.2, HBA 6, HBD 1, PSA 64.6, QED 0.82
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3noc4ccccc34)CC2)CN1)N1CCC(F)(F)C1
InChIKey: WEDPAVPEFJUWLX-HOCLYGCPSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 405.45, ALogP 1.55, HBA 6, HBD 1, PSA 64.85, QED 0.84
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3nc4ccccc4o3)CC2)CN1)N1CCC(F)(F)C1
InChIKey: OFPBATBPZPEUGZ-HOCLYGCPSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8
Measurement: IC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 405.45, ALogP 1.55, HBA 6, HBD 1, PSA 64.85, QED 0.84
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1/C=N/N1CCN(Cc2ccccc2)CC1
InChIKey: FOORCIAZMIWALX-JJIBRWJFSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smoothened transfected in HEK293 cells by binding assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 373.5, ALogP 3.64, HBA 5, HBD 0, PSA 36.66, QED 0.64
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)cn2[C@@H](CO)c1ccccc1
InChIKey: VWFOFGYBQLNHQS-KRWDZBQOSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of p60 c-Src tyrosine kinase mediated phosphorylation of Fak in IC8.1 fibroblasts
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 330.39, ALogP 3.26, HBA 5, HBD 2, PSA 76.96, QED 0.6
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3nc4ccncc4o3)CC2)CN1)N1CCC(F)(F)C1
InChIKey: LPIKRWDLQQKMQT-ZFWWWQNUSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 406.44, ALogP 0.94, HBA 7, HBD 1, PSA 77.74, QED 0.81
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3nc4cnccc4o3)CC2)CN1)N1CCC(F)(F)C1
InChIKey: YQVZUCGTBYZKJR-KBPBESRZSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 406.44, ALogP 0.94, HBA 7, HBD 1, PSA 77.74, QED 0.81
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3cnccn3)CC2)CN1)N1CCC(F)(F)C1
InChIKey: XFZMONZBKARRRP-KBPBESRZSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 366.42, ALogP 0.2, HBA 6, HBD 1, PSA 64.6, QED 0.82
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CN1)N1CCC(F)(F)C1
InChIKey: QNOWAPZUTKPHLM-GJZGRUSLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 433.43, ALogP 1.82, HBA 5, HBD 1, PSA 51.71, QED 0.74
Compound (SMILES): N#Cc1cccnc1N1CCN([C@@H]2CN[C@H](C(=O)N3CCC(F)(F)C3)C2)CC1
InChIKey: NOMKZQKLENFAJZ-HOTGVXAUSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant DPP2
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 390.44, ALogP 0.67, HBA 6, HBD 1, PSA 75.5, QED 0.82
Compound (SMILES): COc1cccc(CN(C(=O)CC(C)(C)C)[C@H]2C[C@@H](C(=O)N3CCNCC3)N(Cc3ccc4c(c3)OCO4)C2)c1
InChIKey: WPHXYKUPFJRJDK-AHWVRZQESA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH pathway in mouse Shh Light2 cells after 40 hrs by Gli-dependent luciferase reporter gene assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 550.7, ALogP 3.26, HBA 7, HBD 1, PSA 83.58, QED 0.54
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1
InChIKey: BPQMGSKTAYIVFO-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P02770
Assay: Binding affinity to low-affinity binding site of rat serum albumin at 20 degC by surface plasmon resonance assay
Measurement: Kd = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 421.31, ALogP 4.71, HBA 4, HBD 1, PSA 76.13, QED 0.66
Compound (SMILES): COc1cc(Nc2nc(N[C@H]3CCCC[C@H]3N)n3ncnc3c2C(N)=O)cc(OC)c1
InChIKey: RVIMFNLCTIXVKN-CABCVRRESA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 426.48, ALogP 1.67, HBA 10, HBD 4, PSA 154.71, QED 0.44
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3nc(C)c(C(=O)N[C@H](C)CO)s3)n2)c1
InChIKey: PEGXADGTBNRSGV-CYBMUJFWSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: Ki > 3330 nM (pChEMBL 5.478000164031982)
Descriptors: MW 397.5, ALogP 3.38, HBA 7, HBD 3, PSA 100.03, QED 0.59