lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3ccco3)c(C#N)c2)nc1
InChIKey: VZBWIMOYHBMUPN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: Inhibition of COX1 in canine whole blood
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 458.42, ALogP 4.49, HBA 7, HBD 0, PSA 101.78, QED 0.45
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3ccco3)c(F)c2)nc1
InChIKey: PVQGBHNBOMNFIF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: Inhibition of COX1 in canine whole blood
Measurement: IC50 = 27900 nM (pChEMBL 4.550000190734863)
Descriptors: MW 451.4, ALogP 4.76, HBA 6, HBD 0, PSA 77.99, QED 0.42
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)F)cc2-c2ccc(-c3ccco3)cc2)nc1
InChIKey: FJZDGABVDIUYOM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: Inhibition of COX1 in canine whole blood
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 415.42, ALogP 4.54, HBA 6, HBD 0, PSA 77.99, QED 0.48
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)F)cc2-c2ccc(-c3ccco3)c(Cl)c2)nc1
InChIKey: CHPVZUSZIQOXDQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: Inhibition of COX1 in canine whole blood
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 449.87, ALogP 5.19, HBA 6, HBD 0, PSA 77.99, QED 0.42
Compound (SMILES): COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2C)cc1OC
InChIKey: KGPAYJZAMGEDIQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 357.45, ALogP 3.49, HBA 5, HBD 0, PSA 40.16, QED 0.79
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(Br)cc3)nn2CC(O)CN2CCC(N3C(=O)NCc4cc(Cl)ccc43)CC2)C1
InChIKey: MMZSAHKUNZFXRJ-UHFFFAOYSA-N
Target: HLA class II histocompatibility antigen gamma chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04233
Assay: Inhibition of MHC2 invariant chain
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 678.05, ALogP 3.84, HBA 7, HBD 2, PSA 111.01, QED 0.39
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(N3C(=O)NCc4ccccc43)CC2)C1
InChIKey: WYSKAEXCXYHGLH-UHFFFAOYSA-N
Target: HLA class II histocompatibility antigen gamma chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04233
Assay: Inhibition of MHC2 invariant chain
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 632.71, ALogP 3.44, HBA 7, HBD 2, PSA 111.01, QED 0.41
Compound (SMILES): COc1ccc(Br)cc1CCc1c(F)cccc1C(=O)/N=C(\N)NCCCN1CCCCC1
InChIKey: ICGIRTPLODOMEO-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity against MC4R by cAMP functional assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 519.46, ALogP 4.3, HBA 3, HBD 2, PSA 79.95, QED 0.29
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCC[C@H]2CC(=O)N[C@@H]2CCCc3cc(CNC(C)(C)C)ccc32)cc1C(F)(F)F
InChIKey: MYDUUVNJCVEJIG-WNCULLNHSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibition of human B1 receptor by calcium influx functional assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 579.73, ALogP 6.03, HBA 4, HBD 2, PSA 78.51, QED 0.42
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2cccc(F)c2)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: CIUWURDWXWNZCC-PMACEKPBSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L
Measurement: IC50 = 2792 nM (pChEMBL 5.550000190734863)
Descriptors: MW 421.44, ALogP 4.74, HBA 3, HBD 2, PSA 64.92, QED 0.48
Compound (SMILES): CC(C)(C)NCc1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H]1CCCCN1S(=O)(=O)c1csc2ccccc12
InChIKey: LXBKFSGRBQGXOK-JYFHCDHNSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibition of human B1 receptor by calcium influx functional assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 553.79, ALogP 5.92, HBA 5, HBD 2, PSA 78.51, QED 0.38
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(F)cc2)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: NFCWEXBTWZUZMD-PMACEKPBSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L
Measurement: IC50 = 887 nM (pChEMBL 6.050000190734863)
Descriptors: MW 421.44, ALogP 4.74, HBA 3, HBD 2, PSA 64.92, QED 0.48
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(F)c(F)c2)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: QKEJYPYBQSRFEX-PMACEKPBSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L
Measurement: IC50 = 1001 nM (pChEMBL 6)
Descriptors: MW 439.43, ALogP 4.88, HBA 3, HBD 2, PSA 64.92, QED 0.46
Compound (SMILES): O=C(C[C@@H]1CCCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCCc2cc(CNC3CC3)ccc21
InChIKey: FFKACDXBYOADOF-JYFHCDHNSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibition of human B1 receptor by calcium influx functional assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 549.66, ALogP 5.08, HBA 4, HBD 2, PSA 78.51, QED 0.48
Compound (SMILES): O=C(C[C@@H]1CCCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCCc2cc(CNC3CCC3)ccc21
InChIKey: VSXMYZZRQPYSFV-RPLLCQBOSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibition of human B1 receptor
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 563.69, ALogP 5.47, HBA 4, HBD 2, PSA 78.51, QED 0.45
Compound (SMILES): Cc1cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)ccc1-c1ccco1
InChIKey: QXONQBDGROHEOE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: Inhibition of COX1 in canine whole blood
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 447.44, ALogP 4.93, HBA 6, HBD 0, PSA 77.99, QED 0.44
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3ccco3)c(C(N)=O)c2)nc1
InChIKey: RTYBDSFNSYNBEF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: Inhibition of COX1 in canine whole blood
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 476.44, ALogP 3.72, HBA 7, HBD 1, PSA 121.08, QED 0.47
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(Br)cc3)nn2CC(O)CN2CCC(N3C(=O)NCc4ccccc43)CC2)C1
InChIKey: AFUFPTUEAKAICH-UHFFFAOYSA-N
Target: HLA class II histocompatibility antigen gamma chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04233
Assay: Inhibition of MHC2 invariant chain
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 643.61, ALogP 3.19, HBA 7, HBD 2, PSA 111.01, QED 0.41
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(N3C(=O)OCc4ccccc43)CC2)C1
InChIKey: CPKFDNOZJRILFT-UHFFFAOYSA-N
Target: HLA class II histocompatibility antigen gamma chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04233
Assay: Inhibition of MHC2 invariant chain
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 633.69, ALogP 3.87, HBA 8, HBD 1, PSA 108.21, QED 0.42
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3cncs3)cc2)nc1
InChIKey: PRRPLFRTAPIUJF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: Inhibition of COX1 in canine whole blood
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 450.47, ALogP 4.48, HBA 7, HBD 0, PSA 77.74, QED 0.46
Compound (SMILES): CC(C)(C)NCc1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H]1CCCCN1S(=O)(=O)c1cccc2nsnc12
InChIKey: KQZASKFASAMWJU-JTHBVZDNSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibition of human B1 receptor by calcium influx functional assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 555.77, ALogP 4.71, HBA 7, HBD 2, PSA 104.29, QED 0.44
Compound (SMILES): CC(C)(C)NCc1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H]1CCCCN1S(=O)(=O)c1cccc2cccnc12
InChIKey: KTXQMKGEDUMKSB-AHKZPQOWSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibition of human B1 receptor by calcium influx functional assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 548.75, ALogP 5.25, HBA 5, HBD 2, PSA 91.4, QED 0.42
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccccc2)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: OANFHMRTEKMMQQ-PMACEKPBSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L
Measurement: IC50 = 1473 nM (pChEMBL 5.829999923706055)
Descriptors: MW 403.45, ALogP 4.6, HBA 3, HBD 2, PSA 64.92, QED 0.63
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccccc2F)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: HCERRVOHXYKRJP-PMACEKPBSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 421.44, ALogP 4.74, HBA 3, HBD 2, PSA 64.92, QED 0.48
Compound (SMILES): CC(C)(C)NCc1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H]1CCCCN1S(=O)(=O)c1cccc2cnccc12
InChIKey: FSQBVVLOKYRQEJ-LBNVMWSVSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibition of human B1 receptor
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 548.75, ALogP 5.25, HBA 5, HBD 2, PSA 91.4, QED 0.42
Compound (SMILES): N[C@H](COc1cncc(C(=O)Nc2ccncc2)c1)Cc1c[nH]c2ccccc12
InChIKey: MUSFVJUDKNXXKM-KRWDZBQOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt
Measurement: IC50 = 1659 nM (pChEMBL 5.78000020980835)
Descriptors: MW 387.44, ALogP 3.16, HBA 5, HBD 3, PSA 105.92, QED 0.45
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2cc(F)cc(F)c2)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: JCNSDZKPNRHBPD-PMACEKPBSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L
Measurement: IC50 = 3002 nM (pChEMBL 5.519999980926514)
Descriptors: MW 439.43, ALogP 4.88, HBA 3, HBD 2, PSA 64.92, QED 0.46
Compound (SMILES): Cc1ccc(-c2ccc([C@H](N[C@@H](CC(C)C)C(=O)NCC#N)C(F)(F)F)cc2)cc1
InChIKey: HSRNAGMZGLYZKO-SFTDATJTSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L
Measurement: IC50 = 809 nM (pChEMBL 6.090000152587891)
Descriptors: MW 417.48, ALogP 4.91, HBA 3, HBD 2, PSA 64.92, QED 0.6
Compound (SMILES): COc1cc(OC)c(NC(=O)Nc2cnc(C#N)cn2)cc1Cl
InChIKey: URQYPXQXSVUVRG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 333.74, ALogP 2.66, HBA 6, HBD 2, PSA 109.16, QED 0.89
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2CCCC[C@H]2CC(=O)N[C@@H]2CCCc3cc(CNC(C)(C)C)ccc32)cc1
InChIKey: WPWYNNQYWNWPOH-FREGXXQWSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibition of human B1 receptor by calcium influx functional assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 569.81, ALogP 5.88, HBA 5, HBD 2, PSA 87.74, QED 0.33
Compound (SMILES): COc1cc(C=O)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: YTIZDTKSGSSUMG-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.72, ALogP 2.47, HBA 6, HBD 2, PSA 117, QED 0.83
Compound (SMILES): CC(C)(C)NCc1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: QONWRVHIXNMRAN-JYFHCDHNSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibition of human B1 receptor by calcium influx functional assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 532.15, ALogP 5.36, HBA 4, HBD 2, PSA 78.51, QED 0.5
Compound (SMILES): COc1cc(CN2CCCCC2)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: MJMWZFLAXXUPEE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 400.87, ALogP 3.64, HBA 6, HBD 2, PSA 103.17, QED 0.79
Compound (SMILES): CCN(CC)CCCC(C)/N=C(/N)NC(=O)c1cccc(F)c1OCc1cc(Br)ccc1OC
InChIKey: CCJUWIYINCXFCD-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity against MC4R by cAMP functional assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 537.47, ALogP 4.73, HBA 5, HBD 2, PSA 89.18, QED 0.3
Compound (SMILES): C[C@@H](OC1CCC2NC1(c1ccccc1)CC2c1nnn(C)n1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ZKOGSLKSILTRTB-QEAPWSMKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-labeled MK499 from cloned hERG expressed in HEK cells
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 525.5, ALogP 5.53, HBA 6, HBD 1, PSA 64.86, QED 0.44
Compound (SMILES): C[C@@H](OC1CCC2NC1(c1ccccc1)CC2c1nnnn1C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: BWAMRYBZFXESAA-QEAPWSMKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-labeled MK499 from cloned hERG expressed in HEK cells
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 525.5, ALogP 5.53, HBA 6, HBD 1, PSA 64.86, QED 0.44
Compound (SMILES): Cn1nnc(C2(F)CC3(c4ccccc4)NC2CCC3OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIKey: UZFWWSXEIJUCEB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-labeled MK499 from cloned hERG expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 529.46, ALogP 5.05, HBA 6, HBD 1, PSA 64.86, QED 0.47
Compound (SMILES): COc1cccc2cc(C(=O)Nc3cc(Br)ccc3N3CCN(Cc4ccccc4)CC3)c(=O)oc12
InChIKey: ZKEDQDYNSHAHAO-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 548.44, ALogP 5.14, HBA 6, HBD 1, PSA 75.02, QED 0.34
Compound (SMILES): CC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[C@H]1C4=C(CC[C@@]13C)C(=O)OC4)[C@@H]2O
InChIKey: DFBIRQPKNDILPW-CIVMWXNOSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 360.41, ALogP 1.1, HBA 6, HBD 1, PSA 84.12, QED 0.56
Compound (SMILES): COc1cc(Nc2ncc3ccn(-c4ccccn4)c3n2)cc(OC)c1OC
InChIKey: YENZSPIOXMNEFF-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 377.4, ALogP 3.58, HBA 8, HBD 1, PSA 83.32, QED 0.55
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CC[C@@H](O)C3)c(Cc3c[nH]c4ccccc34)sc21
InChIKey: UHNVWCCKBJDIGZ-MRXNPFEDSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Displacement of [3H]5-[(3-hydroxypropyl)thio]-3-methyl-1-[2-(methyl-t)propyl-2,3-t2]-6-(1-naphthalenylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione from human MCT1 expressed in INS1 cell membrane
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 480.59, ALogP 2.7, HBA 7, HBD 2, PSA 100.33, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCC[C@H]2CC(=O)N[C@@H]2CCCc3cc(CNC(C)(C)C)ccc32)cc1
InChIKey: IDMGNMKRKSUVSK-WNCULLNHSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibition of human B1 receptor by calcium influx functional assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 527.73, ALogP 4.71, HBA 5, HBD 2, PSA 87.74, QED 0.52
Compound (SMILES): CCN(CC)CCCC(C)/N=C(\NC(=O)c1cccc(F)c1CCc1cc(Br)ccc1OC)NC(C)C
InChIKey: GOXFSBYYVFRCOC-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity against MC4R by cAMP functional assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 577.58, ALogP 5.98, HBA 4, HBD 2, PSA 65.96, QED 0.23
Compound (SMILES): Cc1nc(Cl)c(Cl)n1Cc1sc2c(c1C(=O)N1CC[C@@H](O)C1)c(=O)n(C)c(=O)n2CC(C)C
InChIKey: NEQSVLABUJREKW-GFCCVEGCSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Binding affinity to MCT1 by SPA
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 514.44, ALogP 2.48, HBA 9, HBD 1, PSA 102.36, QED 0.56
Compound (SMILES): CC(C)(C)NCc1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H]1CCCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: BFWDXOBUPPVYOP-JYFHCDHNSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibition of human B1 receptor by calcium influx functional assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 565.7, ALogP 5.72, HBA 4, HBD 2, PSA 78.51, QED 0.45
Compound (SMILES): Nc1c(-c2nc3cc(N4CCOCC4)ccc3[nH]2)c(O)nc2ccncc12
InChIKey: QXCNZYXAYYZRIY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibitory activity against VEGFR2
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 362.39, ALogP 2.3, HBA 7, HBD 3, PSA 113.18, QED 0.5
Compound (SMILES): CN1CCN(c2ccc3[nH]c(-c4c(O)nc5cccnc5c4N)nc3c2)CC1
InChIKey: KCJHQDVGQZJZAJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibitory activity against VEGFR2
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 375.44, ALogP 2.21, HBA 7, HBD 3, PSA 107.19, QED 0.49
Compound (SMILES): CC(C)(C)NCc1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H]1CCCCN1S(=O)(=O)c1cccc(Cl)c1
InChIKey: KQKJCANUMAILPB-JYFHCDHNSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibition of human B1 receptor
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 532.15, ALogP 5.36, HBA 4, HBD 2, PSA 78.51, QED 0.5
Compound (SMILES): C[C@@H](OC1CCC2NC1(c1ccccc1)CC2(F)c1nnn(C)n1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: VNEJEACQXCJUFD-QOLIVUAPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-labeled MK499 from cloned hERG expressed in HEK cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 543.49, ALogP 5.61, HBA 6, HBD 1, PSA 64.86, QED 0.42
Compound (SMILES): Nc1c(-c2nc3ccc[nH]c-3n2)c(O)nc2ccccc12
InChIKey: HZJFSGCBXSPJTM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibitory activity against VEGFR2
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 277.29, ALogP 2.41, HBA 5, HBD 3, PSA 100.71, QED 0.5
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)Nc2nc3ccccc3o2)cc1
InChIKey: VFNWTXUFNNOQHD-QFIPXVFZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Cathepsin K
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 436.56, ALogP 4.82, HBA 6, HBD 3, PSA 88.42, QED 0.4
Compound (SMILES): Nc1c(-c2nc3ccccc3[nH]2)c(O)nc2cnccc12
InChIKey: DDSTUHINLNZIIZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibitory activity against VEGFR2
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 277.29, ALogP 2.46, HBA 5, HBD 3, PSA 100.71, QED 0.5
Compound (SMILES): O=C(NCCNc1ccc(F)cc1)[C@H](CC1CCCCC1)Nc1nc2ccccc2o1
InChIKey: XIDFWMRZYZJKKT-NRFANRHFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Cathepsin K
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.52, ALogP 4.95, HBA 5, HBD 3, PSA 79.19, QED 0.42
Compound (SMILES): C[C@@H](CNc1cccc(S(C)(=O)=O)c1)NC(=O)[C@H](CC1CCCCC1)Nc1nc2cccc(Cl)c2o1
InChIKey: AIWUIXXWTABHNR-SBUREZEXSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Cathepsin K
Measurement: Ki = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 533.09, ALogP 5.25, HBA 7, HBD 3, PSA 113.33, QED 0.33
Compound (SMILES): Nc1c(-c2nc3cc(N4CCOCC4)ccc3[nH]2)c(O)nc2cnccc12
InChIKey: UYTRUCYRZKTLND-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibitory activity against VEGFR2
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 362.39, ALogP 2.3, HBA 7, HBD 3, PSA 113.18, QED 0.5
Compound (SMILES): CN1CCN(c2ccc3[nH]c(-c4c(O)nc5cnccc5c4N)nc3c2)CC1
InChIKey: CSGDFNSJHVTVHD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibitory activity against VEGFR2
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 375.44, ALogP 2.21, HBA 7, HBD 3, PSA 107.19, QED 0.49
Compound (SMILES): C[C@@H](CN1CCc2cc(F)ccc21)NC(=O)[C@H](CC1CCCCC1)Nc1nc2cccc(Cl)c2o1
InChIKey: XJZIQBQVGOEGFT-SBUREZEXSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Cathepsin K
Measurement: Ki = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 499.03, ALogP 5.94, HBA 5, HBD 2, PSA 70.4, QED 0.4
Compound (SMILES): C[C@@H](CN1c2ccc(F)cc2CC1(C)C)NC(=O)[C@H](CC1CCCCC1)Nc1nc2cccc(Cl)c2o1
InChIKey: OTPYWGXRZMJVQO-UUOWRZLLSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Cathepsin K
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 527.08, ALogP 6.72, HBA 5, HBD 2, PSA 70.4, QED 0.34
Compound (SMILES): COc1ccc(Br)cc1CCc1c(F)cccc1C(=O)/N=C(\N)NCCCN1CCN(C)CC1
InChIKey: QGGPYEJZCHFGAW-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity against MC4R by cAMP functional assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 534.47, ALogP 3.06, HBA 4, HBD 2, PSA 83.19, QED 0.29
Compound (SMILES): COc1ccc(Br)cc1CCc1c(F)cccc1C(=O)/N=C(\N)NCCCNC1CCCCC1
InChIKey: JTYZAUCARLGBAA-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity against MC4R by cAMP functional assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 533.49, ALogP 4.74, HBA 3, HBD 3, PSA 88.74, QED 0.23
Compound (SMILES): CCN(CC)CCCC(C)/N=C(/N)NC(=O)c1cccc(F)c1CCc1cc(Br)ccc1OC
InChIKey: BJZBZNFDKNOOIY-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity against MC4R by cAMP functional assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 535.5, ALogP 4.94, HBA 4, HBD 2, PSA 79.95, QED 0.3
Compound (SMILES): CSc1sc(C(=N)N)cc1S(=O)(=O)c1cc(Br)c2c(c1)ncn2Cc1cc(F)ccc1F
InChIKey: HEZXZGJJNMPIJM-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 557.47, ALogP 5.03, HBA 7, HBD 2, PSA 101.83, QED 0.2
Compound (SMILES): CN(C)Cc1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H]1CCCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: CREFAHYHJKYDJA-WIOPSUGQSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibition of human B1 receptor by calcium influx functional assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 537.65, ALogP 4.89, HBA 4, HBD 1, PSA 69.72, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCC[C@H]2CC(=O)N[C@@H]2CCCc3cc(CNC(C)(C)C)ccc32)cc1Cl
InChIKey: SBWGCQIBSAGBRU-WNCULLNHSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibition of human B1 receptor by calcium influx functional assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 546.18, ALogP 5.66, HBA 4, HBD 2, PSA 78.51, QED 0.47
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(SCCCO)c(Cc3cccc4ccccc34)sc21
InChIKey: SJZYZYMKFRJDEE-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13554
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2B
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 468.64, ALogP 4.64, HBA 7, HBD 1, PSA 64.23, QED 0.3
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(SCCCO)c(Cc3ccccc3C(F)(F)F)sc21
InChIKey: NZCREMNPFKLVGX-UHFFFAOYSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Displacement of [3H]5-[(3-hydroxypropyl)thio]-3-methyl-1-[2-(methyl-t)propyl-2,3-t2]-6-(1-naphthalenylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione from human MCT1 expressed in INS1 cell membrane
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 486.58, ALogP 4.5, HBA 7, HBD 1, PSA 64.23, QED 0.38
Compound (SMILES): C[C@@H](CNc1ccc(S(C)(=O)=O)cc1)NC(=O)[C@H](CC1CCCCC1)Nc1nc2cccc(Cl)c2o1
InChIKey: ZLQFJLTZZDELFZ-SBUREZEXSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Cathepsin K
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 533.09, ALogP 5.25, HBA 7, HBD 3, PSA 113.33, QED 0.33
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CCCC3)c(Cc3ccccc3C(F)(F)F)sc21
InChIKey: TVCYDCHGXOKBEG-UHFFFAOYSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Displacement of [3H]5-[(3-hydroxypropyl)thio]-3-methyl-1-[2-(methyl-t)propyl-2,3-t2]-6-(1-naphthalenylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione from human MCT1 expressed in INS1 cell membrane
Measurement: Ki = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 493.55, ALogP 4.26, HBA 6, HBD 0, PSA 64.31, QED 0.53
Compound (SMILES): Nc1ccc2[nH]c(-c3cc(CC(=O)O)cc(-c4cccc([N+](=O)[O-])c4)c3O)cc2n1
InChIKey: BVBGZXXLVHYBKI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to f10a
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 404.38, ALogP 3.72, HBA 6, HBD 4, PSA 155.37, QED 0.29
Compound (SMILES): FC(F)(F)c1cccc(Nc2nnc(-c3cccnc3CCCc3ccc4c(c3)OCO4)o2)c1
InChIKey: HFVSTLBPVWQSID-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.44, ALogP 5.8, HBA 7, HBD 1, PSA 82.3, QED 0.37
Compound (SMILES): Fc1ccc(CCc2ncccc2-c2nnc(Nc3cccc(C(F)(F)F)c3)o2)cc1F
InChIKey: FPGOIPSDOHTGRC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.38, ALogP 5.96, HBA 5, HBD 1, PSA 63.84, QED 0.37
Compound (SMILES): CC(C)(C)c1ccc(Nc2nnc(-c3cc4ccccc4nc3CCc3ccncc3)o2)cc1
InChIKey: SEUSNLQOSNVICG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.56, ALogP 6.51, HBA 6, HBD 1, PSA 76.73, QED 0.32
Compound (SMILES): FC(F)(Cl)Oc1ccc(Nc2nnc(-c3cccnc3CCc3ccncc3)o2)cc1
InChIKey: BJGRIFQHDVCHMB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 443.84, ALogP 5.22, HBA 7, HBD 1, PSA 85.96, QED 0.37
Compound (SMILES): Cc1ccc(Nc2nnc(-c3cccnc3CCc3ccncc3)o2)cc1C(F)(F)F
InChIKey: TXKJCQVOEAMXER-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 425.41, ALogP 5.38, HBA 6, HBD 1, PSA 76.73, QED 0.45
Compound (SMILES): FC(F)(F)Oc1ccc(Nc2nnc(-c3cccnc3CCc3ccncc3)o2)cc1
InChIKey: DAEICTYVNLISOG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 427.39, ALogP 4.95, HBA 7, HBD 1, PSA 85.96, QED 0.45
Compound (SMILES): Cc1cccc(Nc2nnc(-c3cccnc3CCc3ccncc3)o2)c1
InChIKey: SLLGSTXRWOLVGY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 357.42, ALogP 4.36, HBA 6, HBD 1, PSA 76.73, QED 0.55
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CC[C@@H](O)C3)c(Cc3c[nH]c4ncccc34)sc21
InChIKey: CKDWXXGKUKOVBA-OAHLLOKOSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Binding affinity to MCT1 by SPA
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 481.58, ALogP 2.09, HBA 8, HBD 2, PSA 113.22, QED 0.45
Compound (SMILES): COc1cccc(Nc2nnc(-c3cccnc3CCc3ccncc3)o2)c1
InChIKey: TUTUPBQGHHAXFQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 373.42, ALogP 4.06, HBA 7, HBD 1, PSA 85.96, QED 0.52
Compound (SMILES): CCN(CC)CCCC(C)/N=C(/N)NC(=O)c1cccc(F)c1CCc1ccccc1Cl
InChIKey: KZHZOQHFZWDJBS-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity against MC4R by cAMP functional assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 461.03, ALogP 4.82, HBA 3, HBD 2, PSA 70.72, QED 0.37
Compound (SMILES): FC(F)(F)c1cccc(Nc2nnc(-c3cccnc3CCc3ccncc3)o2)c1
InChIKey: XXGLWBARAGWFCS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 411.39, ALogP 5.07, HBA 6, HBD 1, PSA 76.73, QED 0.48
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(Br)cc3)nn2CC(O)CN2CCC(N3C(=O)COc4ccc(Cl)cc43)CC2)C1
InChIKey: SKERAAMRWSRRMF-UHFFFAOYSA-N
Target: HLA class II histocompatibility antigen gamma chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04233
Assay: Inhibition of MHC2 invariant chain
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 679.04, ALogP 3.53, HBA 8, HBD 1, PSA 108.21, QED 0.41
Compound (SMILES): FC(F)(F)c1cccc(Nc2nnc(-c3ccncc3CCCc3ccc4c(c3)OCO4)o2)c1
InChIKey: ZYQKQBUXHBAHNF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.44, ALogP 5.8, HBA 7, HBD 1, PSA 82.3, QED 0.37
Compound (SMILES): FC(F)(F)c1cccc(Nc2nnc(-c3cccnc3CCc3ccc4[nH]ncc4c3)o2)c1
InChIKey: XOXQAJUYKVJJCP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.42, ALogP 5.56, HBA 6, HBD 2, PSA 92.52, QED 0.35
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(S[C@@H]3CC[C@H](O)C3)c(Cc3ccccc3C(F)(F)F)sc21
InChIKey: FPZKMOBZAQYAOC-JKSUJKDBSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 512.62, ALogP 5.03, HBA 7, HBD 1, PSA 64.23, QED 0.5
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(Br)cc3)nn2CCCN2CCC(N3C(=O)COc4ccccc43)CC2)C1
InChIKey: AQQPFFXUJNSVOS-UHFFFAOYSA-N
Target: HLA class II histocompatibility antigen gamma chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04233
Assay: Inhibition of MHC2 invariant chain
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 628.59, ALogP 3.91, HBA 7, HBD 0, PSA 87.98, QED 0.39
Compound (SMILES): FC(F)(F)c1cccc(Nc2nnc(-c3cccnc3CCc3ccc4ccccc4n3)o2)c1
InChIKey: BMOJWUUEVJDMPI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.45, ALogP 6.23, HBA 6, HBD 1, PSA 76.73, QED 0.32
Compound (SMILES): FC(F)(F)c1ccc(Nc2nnc(-c3cccnc3CCc3ccncc3)o2)cc1
InChIKey: ZYWSQVXTWKKPQW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 411.39, ALogP 5.07, HBA 6, HBD 1, PSA 76.73, QED 0.48
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CC[C@@H](O)C3)c(Cc3ccnc4ccccc34)sc21
InChIKey: JOFQERPJMGKMMX-QGZVFWFLSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Binding affinity to MCT1 by SPA
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 492.6, ALogP 2.76, HBA 8, HBD 1, PSA 97.43, QED 0.46
Compound (SMILES): FC(F)(Cl)Oc1ccc(Nc2nnc(-c3ccncc3CCc3ccncc3)o2)cc1
InChIKey: YAABETSOYMTOSK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 443.84, ALogP 5.22, HBA 7, HBD 1, PSA 85.96, QED 0.37
Compound (SMILES): FC(F)(F)Oc1ccc(Nc2nnc(-c3ccncc3CCc3ccncc3)o2)cc1
InChIKey: BOANLQPPFKZUBL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 427.39, ALogP 4.95, HBA 7, HBD 1, PSA 85.96, QED 0.45
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CC[C@@H](O)C3)c(Cc3cccc4ncccc34)sc21
InChIKey: FHYIMZUERWPLHA-QGZVFWFLSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Binding affinity to MCT1 by SPA
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 492.6, ALogP 2.76, HBA 8, HBD 1, PSA 97.43, QED 0.46
Compound (SMILES): COc1ccccc1Nc1nnc(-c2cccnc2CCc2ccncc2)o1
InChIKey: UVZTZNILZOCDMT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.42, ALogP 4.06, HBA 7, HBD 1, PSA 85.96, QED 0.52
Compound (SMILES): Cc1ccccc1Nc1nnc(-c2cccnc2CCc2ccncc2)o1
InChIKey: RKPFZJBDSHJADW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.42, ALogP 4.36, HBA 6, HBD 1, PSA 76.73, QED 0.55
Compound (SMILES): CNc1nc2ccccc2n1Cc1sc2c(c1C(=O)N1CC[C@@H](O)C1)c(=O)n(C)c(=O)n2CC(C)C
InChIKey: YCHYUPBHYYIHNM-OAHLLOKOSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Binding affinity to MCT1 by SPA
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 510.62, ALogP 2.06, HBA 10, HBD 2, PSA 114.39, QED 0.41
Compound (SMILES): Clc1ccc(Nc2nnc(-c3cccnc3CCc3ccncc3)o2)cc1Cl
InChIKey: CIWUKGVMAYCXDC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 412.28, ALogP 5.36, HBA 6, HBD 1, PSA 76.73, QED 0.46
Compound (SMILES): COc1ccc(Nc2nnc(-c3cccnc3CCc3ccncc3)o2)cc1OC
InChIKey: ZZYCYTFKFSOZMZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 403.44, ALogP 4.07, HBA 8, HBD 1, PSA 95.19, QED 0.47
Compound (SMILES): CC(C)(C)NCc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H]1CCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: FBZDZCYWFSKGQK-NZQKXSOJSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibition of human B1 receptor
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 553.65, ALogP 4.78, HBA 5, HBD 2, PSA 87.74, QED 0.52
Compound (SMILES): O=[N+]([O-])c1cccc2nsnc12
InChIKey: IWQKAMJGVIHECB-UHFFFAOYSA-N
Target: Thioredoxin reductase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: P61076
Assay: Binding affinity to Plasmodium falciparum TrxR in presence of thioredoxin
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 181.18, ALogP 1.6, HBA 5, HBD 0, PSA 68.92, QED 0.49
Compound (SMILES): CC(C)(C(=O)O)c1ccc(-c2ccccc2)c(F)c1
InChIKey: UTJOTVGFUYHIRG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse COX2-mediated 2-arachidonoylglycerol oxygenation preincubated for 3 mins before 2-arachidonoylglycerol addition measured after 30 seconds
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 258.29, ALogP 3.85, HBA 1, HBD 1, PSA 37.3, QED 0.91
Compound (SMILES): CC(C)(C)c1ccc(Nc2nnc(-c3cnccc3CCc3ccncc3)o2)cc1
InChIKey: HDRMGLRNWDMPGT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 399.5, ALogP 5.35, HBA 6, HBD 1, PSA 76.73, QED 0.47
Compound (SMILES): CC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CCCN2CCC(N3C(=O)COc4ccccc43)CC2)C1
InChIKey: DXZBVPJKNGQDSA-UHFFFAOYSA-N
Target: HLA class II histocompatibility antigen gamma chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04233
Assay: Inhibition of MHC2 invariant chain
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 581.64, ALogP 4.75, HBA 6, HBD 0, PSA 70.91, QED 0.42
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(Br)cc3)nn2CCCN2CCC(N3C(=O)COc4ccc(Cl)cc43)CC2)C1
InChIKey: BNUKWTZNHHNSEF-UHFFFAOYSA-N
Target: HLA class II histocompatibility antigen gamma chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04233
Assay: Inhibition of MHC2 invariant chain
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 663.04, ALogP 4.56, HBA 7, HBD 0, PSA 87.98, QED 0.37
Compound (SMILES): Cc1cccc2c1N(C1CCN(CCCn3nc(-c4ccc(Br)cc4)c4c3CCN(S(C)(=O)=O)C4)CC1)C(=O)CO2
InChIKey: QQNJSLZFYGMUKV-UHFFFAOYSA-N
Target: HLA class II histocompatibility antigen gamma chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04233
Assay: Inhibition of MHC2 invariant chain
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 642.62, ALogP 4.22, HBA 7, HBD 0, PSA 87.98, QED 0.38
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CCCN2CCC(N3C(=O)COc4ccccc43)CC2)C1
InChIKey: OMDGGXZLVWQNQJ-UHFFFAOYSA-N
Target: HLA class II histocompatibility antigen gamma chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04233
Assay: Inhibition of MHC2 invariant chain
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 617.69, ALogP 4.17, HBA 7, HBD 0, PSA 87.98, QED 0.4
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(Br)cc3)nn2CC(O)CN2CCC(N3C(=O)COc4cccnc43)CC2)C1
InChIKey: JBLOHPBDSXSVNC-UHFFFAOYSA-N
Target: HLA class II histocompatibility antigen gamma chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04233
Assay: Inhibition of MHC2 invariant chain
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 645.58, ALogP 2.28, HBA 9, HBD 1, PSA 121.1, QED 0.42
Compound (SMILES): CCN(CC)CCCC(C)/N=C(/N)NC(=O)c1cccc(F)c1CCc1cc(Br)ccc1Cl
InChIKey: GDKSAZLODYQUIN-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity against MC4R by cAMP functional assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 539.92, ALogP 5.58, HBA 3, HBD 2, PSA 70.72, QED 0.29
Compound (SMILES): CCN(CC)CCCC(C)/N=C(/N)NC(=O)c1cccc(F)c1CCc1cc(OC)cc(OC)c1
InChIKey: ZNAXZUPTUUWGDD-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity against MC4R by cAMP functional assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 486.63, ALogP 4.18, HBA 5, HBD 2, PSA 89.18, QED 0.33
Compound (SMILES): CCN(CC)CCCC(C)/N=C(/N)NC(=O)c1cccc(F)c1CCc1cccc2ccccc12
InChIKey: PTDGJWDFBQJPES-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity against MC4R by cAMP functional assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 476.64, ALogP 5.32, HBA 3, HBD 2, PSA 70.72, QED 0.29
Compound (SMILES): FC(F)(F)c1cccc(Nc2nnc(-c3cccnc3CCc3cccc4ncccc34)o2)c1
InChIKey: XKVJYDWEZBIGNZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.45, ALogP 6.23, HBA 6, HBD 1, PSA 76.73, QED 0.32
Compound (SMILES): O=[N+]([O-])c1ccc(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIKey: DMIUPZAMXYQKBR-UHFFFAOYSA-N
Target: Thioredoxin reductase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: P61076
Assay: Binding affinity to Plasmodium falciparum TrxR in presence of thioredoxin
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 366.27, ALogP 3.47, HBA 9, HBD 0, PSA 172.56, QED 0.55
Compound (SMILES): CC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(N3C(=O)COc4ccccc43)CC2)C1
InChIKey: SGSPOYZDDMQIAD-UHFFFAOYSA-N
Target: HLA class II histocompatibility antigen gamma chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04233
Assay: Inhibition of MHC2 invariant chain
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 597.64, ALogP 3.72, HBA 7, HBD 1, PSA 91.14, QED 0.47
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(N3C(=O)COc4ccccc43)CC2)C1
InChIKey: AMSFCNUCSFWCJW-UHFFFAOYSA-N
Target: HLA class II histocompatibility antigen gamma chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04233
Assay: Inhibition of MHC2 invariant chain
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 633.69, ALogP 3.14, HBA 8, HBD 1, PSA 108.21, QED 0.43
Compound (SMILES): Cc1cccc2c1N(C1CCN(CCCn3nc(-c4ccc(C(F)(F)F)cc4)c4c3CCN(S(C)(=O)=O)C4)CC1)C(=O)CO2
InChIKey: RESXFZPYLTYNJX-UHFFFAOYSA-N
Target: HLA class II histocompatibility antigen gamma chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04233
Assay: Inhibition of MHC2 invariant chain
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 631.72, ALogP 4.48, HBA 7, HBD 0, PSA 87.98, QED 0.38
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(N3C(=O)COc4cccnc43)CC2)C1
InChIKey: ANFWDRBSMJXUMQ-UHFFFAOYSA-N
Target: HLA class II histocompatibility antigen gamma chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04233
Assay: Inhibition of MHC2 invariant chain
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 634.68, ALogP 2.53, HBA 9, HBD 1, PSA 121.1, QED 0.42
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(Br)cc3)nn2CC(O)CN2CCC(N3C(=O)COc4ccccc43)CC2)C1
InChIKey: BPDCKDZNPOCBFW-UHFFFAOYSA-N
Target: HLA class II histocompatibility antigen gamma chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04233
Assay: Inhibition of MHC2 invariant chain
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 644.59, ALogP 2.88, HBA 8, HBD 1, PSA 108.21, QED 0.42
Compound (SMILES): FC(F)(F)c1cccc(Nc2nnc(-c3ccncc3CCc3ccncc3)o2)c1
InChIKey: UTZSTGDMFZSABT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in HEK293 cells by cell-based ELISA
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 411.39, ALogP 5.07, HBA 6, HBD 1, PSA 76.73, QED 0.48
Compound (SMILES): CC(C)Cc1nn(C)c(=O)c2c(SCCCO)n(Cc3cccc4ccccc34)cc12
InChIKey: VDAVMXLEMHVXOG-UHFFFAOYSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Displacement of [3H]5-[(3-hydroxypropyl)thio]-3-methyl-1-[2-(methyl-t)propyl-2,3-t2]-6-(1-naphthalenylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione from human MCT1 expressed in INS1 cell membrane
Measurement: Ki = 0.7079 nM (pChEMBL 9.149999618530273)
Descriptors: MW 435.59, ALogP 4.61, HBA 6, HBD 1, PSA 60.05, QED 0.32
Compound (SMILES): FC(F)(F)c1ccc(Nc2nnc(-c3ccncc3CCc3ccncc3)o2)cc1
InChIKey: HMLHYQQXLLJWBY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 411.39, ALogP 5.07, HBA 6, HBD 1, PSA 76.73, QED 0.48
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(S(=O)(=O)[C@@H]3CC[C@H](O)C3)c(Cc3ccccc3C(F)(F)F)sc21
InChIKey: KLVPSHRCXIALKY-JKSUJKDBSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 544.62, ALogP 3.71, HBA 8, HBD 1, PSA 98.37, QED 0.51
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(S(=O)(=O)N3CC[C@@H](O)C3)c(Cc3ccccc3C(F)(F)F)sc21
InChIKey: QFJAWVIERUMTED-OAHLLOKOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 545.61, ALogP 2.78, HBA 8, HBD 1, PSA 101.61, QED 0.51
Compound (SMILES): CCN(CC)CCCC(C)/N=C(/N)NC(=O)c1cccc(F)c1CCc1ccc2ccccc2c1
InChIKey: BGDRDTOCXOOJQF-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity against MC4R by cAMP functional assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 476.64, ALogP 5.32, HBA 3, HBD 2, PSA 70.72, QED 0.29
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CC[C@@H](O)C3)c(Cc3ccccc3C(F)(F)F)sc21
InChIKey: NSWICKVFAPQAMB-OAHLLOKOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 509.55, ALogP 3.23, HBA 7, HBD 1, PSA 84.54, QED 0.57
Compound (SMILES): FC(F)(F)c1cccc(Nc2nnc(-c3cnccc3CCc3ccncc3)o2)c1
InChIKey: XMIXBZCDEAESLW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 411.39, ALogP 5.07, HBA 6, HBD 1, PSA 76.73, QED 0.48
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CC[C@@H](O)C3)c(Cc3cncc4ccccc34)sc21
InChIKey: CXYAINZZOIQMET-GOSISDBHSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Binding affinity to MCT1 by SPA
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 492.6, ALogP 2.76, HBA 8, HBD 1, PSA 97.43, QED 0.46