lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(NCCCCc1ccccc1)NC(=O)c1ccco1
InChIKey: OQXAFBFLDYTRFF-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of sodium channel blockade in CHO cells expressing neuronal mammalian type IIA (CNaIIA) sodium channel
Measurement: IC50 = 13750 nM (pChEMBL 4.860000133514404)
Descriptors: MW 285.35, ALogP 2.56, HBA 3, HBD 3, PSA 78.12, QED 0.43
Compound (SMILES): COc1cc(C(=O)NC(=N)NCCCCc2ccccc2)cc(OC)c1OC
InChIKey: HIIDJDRWZXTWHJ-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of sodium channel blockade in CHO cells expressing neuronal mammalian type IIA (CNaIIA) sodium channel
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 385.46, ALogP 2.99, HBA 5, HBD 3, PSA 92.67, QED 0.35
Compound (SMILES): C=CC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: GRVFBUGOGFXMHS-RGFLIBBCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease
Measurement: IC50 = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 494.63, ALogP 3.84, HBA 5, HBD 4, PSA 107.89, QED 0.38
Compound (SMILES): CN(Cc1nc2ccc[nH]c-2n1)C(=O)c1ccc2c(c1)CN(CCC(C)(C)C)C(=O)[C@H](CC(=O)O)N2
InChIKey: JFGWITIVJGEHEK-FQEVSTJZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonistic activity for human vitronectin receptor (alphaV-beta3) from platelets
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 492.58, ALogP 3.22, HBA 6, HBD 3, PSA 131.52, QED 0.46
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1ccccc1CO
InChIKey: NFMRLIYGGXGINK-CONSDPRKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells transiently transfected with the hNK-1R
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 564.69, ALogP 4.71, HBA 4, HBD 3, PSA 101.98, QED 0.27
Compound (SMILES): Cc1ccc2[nH]c(CNC(=O)c3ccc4c(c3)CNC(=O)[C@H](CC(=O)O)N4)nc2n1
InChIKey: PMIIVEPMDAQGST-HNNXBMFYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonistic activity for human vitronectin receptor (alphaV-beta3) from platelets
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 408.42, ALogP 1.08, HBA 6, HBD 5, PSA 149.1, QED 0.42
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CN1CCCCCCNC(=O)CCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C1=O)C(N)=O
InChIKey: WWIIPPGDXFNDIN-AKHKZFQHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Effective concentration to activate Tachykinin receptor 1 in guinea pig ileum(GPI)
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 950.22, ALogP 0.53, HBA 10, HBD 9, PSA 302.4, QED 0.05
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CN1CCCNC(=O)CCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C1=O)C(N)=O
InChIKey: NCFCVGUQIMTNNB-XLIVJYPCSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Effective concentration to activate Tachykinin receptor 1 in guinea pig ileum(GPI)
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 922.17, ALogP -0.25, HBA 10, HBD 9, PSA 302.4, QED 0.05
Compound (SMILES): CCc1sc(NS(=O)(=O)/C=C/c2ccc3ccccc3c2)nc1-c1ccccc1
InChIKey: SSIDUVXUKRWKSN-CCEZHUSRSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: In vitro inhibitory activity against human recombinant Cdc25B phosphatase enzyme
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 420.56, ALogP 5.94, HBA 4, HBD 1, PSA 59.06, QED 0.42
Compound (SMILES): CC(C)[C@@H](CN1CCCCC1)N(C)C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: BMSLJPQGUMZLNE-GOSISDBHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa, in guinea pig brain membrane, using [3H]bremazocine as the radioligand.
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 371.35, ALogP 4.5, HBA 2, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): CC(C)[C@@H](CN1CCCC1)N(C)C(=O)Cc1ccccc1
InChIKey: INNSVQUJUIUHFT-QGZVFWFLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa in guinea pig brain membrane using [3H]bremazocine as the radioligand
Measurement: IC50 = 656 nM (pChEMBL 6.179999828338623)
Descriptors: MW 288.43, ALogP 2.81, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): CC(C)[C@@H](CN1CCCC1)NC(=O)Cc1ccccc1
InChIKey: DCCNNNJVPQEHNM-MRXNPFEDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa in guinea pig brain membrane using [3H]bremazocine as the radioligand
Measurement: IC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 274.41, ALogP 2.47, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CC(C)[C@@H](CN1CCCC1)N(C)C(=O)CSc1ccccc1
InChIKey: IFFYUNXIUPLZMQ-QGZVFWFLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa in guinea pig brain membrane using [3H]bremazocine as the radioligand
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 320.5, ALogP 3.36, HBA 3, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): O=C(O)CCCCCCc1csc(Cc2ccccc2)c1
InChIKey: RDNCXIQCSAIULH-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Capability to inhibit the binding of [3H]LTB4 to guinea pig spleen Leukotriene B4 receptor at the concentration of 10e-5 M
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 302.44, ALogP 4.92, HBA 2, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): COCCN1Cc2cc(C(=O)NCc3nc4ccc(C)[nH]c-4n3)ccc2N[C@@H](CC(=O)O)C1=O
InChIKey: IDYPZEYXZKTQSN-SFHVURJKSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonistic activity for human vitronectin receptor (alphaV-beta3) from platelets
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 466.5, ALogP 1.39, HBA 7, HBD 4, PSA 149.54, QED 0.39
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1cccc(F)c1
InChIKey: VPHQIMPPLLEIBS-KYJUHHDHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells transiently transfected with the hNK-1R
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 552.65, ALogP 5.36, HBA 3, HBD 2, PSA 81.75, QED 0.31
Compound (SMILES): CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1/C(S)=N/Cc1ccccc1Cl
InChIKey: GSQYJDJNLLCNNJ-SVBPBHIXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells transiently transfected with the hNK-1R
Measurement: Ki = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 685.13, ALogP 7.01, HBA 3, HBD 2, PSA 65.01, QED 0.11
Compound (SMILES): CN(Cc1ccc2ccccc2c1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1/C(S)=N/Cc1ccccc1Cl
InChIKey: LFPXAUUEPXMIAW-CONSDPRKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells transiently transfected with the hNK-1R
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 599.2, ALogP 6.13, HBA 3, HBD 2, PSA 65.01, QED 0.14
Compound (SMILES): CN(Cc1cccc2ccccc12)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1/C(S)=N/Cc1ccccc1Cl
InChIKey: QQQXQOGGUJPCGH-CONSDPRKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells transiently transfected with the hNK-1R
Measurement: Ki = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 599.2, ALogP 6.13, HBA 3, HBD 2, PSA 65.01, QED 0.14
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1cccc([N+](=O)[O-])c1
InChIKey: XYYOTEUPDWFXRK-KYJUHHDHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells transiently transfected with the hNK-1R
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 579.66, ALogP 5.13, HBA 5, HBD 2, PSA 124.89, QED 0.21
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1cccnc1
InChIKey: PZHALDXTORCWTC-VMPREFPWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells transiently transfected with the hNK-1R
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 535.65, ALogP 4.62, HBA 4, HBD 2, PSA 94.64, QED 0.34
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)[C@H]1CCCN1C(=O)Nc1ccccc1[N+](=O)[O-]
InChIKey: BJLLFVBHTSMSOU-AOYPEHQESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells transiently transfected with the hNK-1R
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 598.49, ALogP 5.28, HBA 5, HBD 2, PSA 124.89, QED 0.26
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](Cc1cnc2ccccc2c1)[C@H](O)C(=O)NO)C(N)=O
InChIKey: IJCQDLHWIZVIEL-VNQPRFMTSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Inhibitory activity against IgE receptor
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 402.45, ALogP 0.28, HBA 6, HBD 5, PSA 154.64, QED 0.33
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc2c(c1)CCCC2)[C@H](O)C(=O)NO)C(C)(C)C
InChIKey: GDLYGJDILGTRFL-FGTMMUONSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Inhibitory activity against IgE receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.52, ALogP 0.87, HBA 5, HBD 5, PSA 127.76, QED 0.33
Compound (SMILES): O=[N+]([O-])c1ccc(/C=C/S(=O)(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)cc1
InChIKey: IZXUUZALWPDAHH-FOCLMDBBSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: In vitro inhibitory activity against human recombinant Cdc25B phosphatase enzyme
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 463.54, ALogP 5.8, HBA 6, HBD 1, PSA 102.2, QED 0.28
Compound (SMILES): Cc1ccc2nc(CNC(=O)c3ccc4c(c3)CN(C)C(=O)[C@H](CC(=O)O)N4)nc-2[nH]1
InChIKey: FWZQYRSTSNFMQB-INIZCTEOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonistic activity for human vitronectin receptor (alphaV-beta3) from platelets
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 422.45, ALogP 1.38, HBA 6, HBD 4, PSA 140.31, QED 0.49
Compound (SMILES): CCc1sc(NS(=O)(=O)/C=C/c2ccc(S(C)(=O)=O)cc2)nc1-c1ccccc1
InChIKey: VYOSNJGEQJEGOS-BUHFOSPRSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: In vitro inhibitory activity against human recombinant Cdc25B phosphatase enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 448.59, ALogP 4.19, HBA 6, HBD 1, PSA 93.2, QED 0.58
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CN1CN(C(=O)[C@@H](N)Cc2ccc(O)cc2)CC1=O)C(N)=O
InChIKey: ISLCYSSGWCRYTB-HJOGWXRNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 was determined using ([d-Ala2,MePhe4, Gly5-ol]-enkephalin (DAMGO) as the radioligand.
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 566.66, ALogP -0.37, HBA 7, HBD 5, PSA 188.16, QED 0.22
Compound (SMILES): CCCN(c1nc(-c2ccc(Cl)cc2Cl)n(C)n1)c1ccccc1OC
InChIKey: KKDQBIHXWZUSBR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]o-CRF binding to human Corticotropin releasing factor receptor 1 expressed in CHO cells.
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 391.3, ALogP 5.35, HBA 5, HBD 0, PSA 43.18, QED 0.57
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1/C(S)=N/Cc1ccccc1Cl
InChIKey: IPBIPGMDYKXPNL-SVBPBHIXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells transiently transfected with the hNK-1R
Measurement: Ki = 29.9 nM (pChEMBL 7.519999980926514)
Descriptors: MW 549.14, ALogP 4.98, HBA 3, HBD 2, PSA 65.01, QED 0.23
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1/C(S)=N/Cc1ccccc1
InChIKey: UILHYIWDZUYMGB-SVBPBHIXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells transiently transfected with the hNK-1R
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 514.7, ALogP 4.32, HBA 3, HBD 2, PSA 65.01, QED 0.25
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1/C(S)=N/c1ccccc1[N+](=O)[O-]
InChIKey: YEVSUPHBPJRSDX-AOYPEHQESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells transiently transfected with the hNK-1R
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 545.67, ALogP 4.36, HBA 5, HBD 2, PSA 108.15, QED 0.14
Compound (SMILES): N#Cc1ccc(/C=C/S(=O)(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)cc1
InChIKey: ZWHYSDIHLNCMHG-FOCLMDBBSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: In vitro inhibitory activity against human recombinant Cdc25B phosphatase enzyme
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 443.55, ALogP 5.76, HBA 5, HBD 1, PSA 82.85, QED 0.41
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1/C(S)=N/Cc1ccccc1F
InChIKey: JICJDNGTRWWBQM-SVBPBHIXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells transiently transfected with the hNK-1R
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 532.69, ALogP 4.46, HBA 3, HBD 2, PSA 65.01, QED 0.24
Compound (SMILES): CCCCc1ccc(/C=C/S(=O)(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)cc1
InChIKey: NAOVXPYJAFBIBC-FMQUCBEESA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: In vitro inhibitory activity against human recombinant Cdc25B phosphatase enzyme
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 474.65, ALogP 7.23, HBA 4, HBD 1, PSA 59.06, QED 0.28
Compound (SMILES): Cc1cc(C)c2nc(CN(C)C(=O)c3ccc4c(c3)CN(C)C(=O)[C@H](CC(=O)O)N4)nc-2[nH]1
InChIKey: NHOGMSUOJBIVKK-KRWDZBQOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonistic activity for human vitronectin receptor (alphaV-beta3) from platelets
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 450.5, ALogP 2.03, HBA 6, HBD 3, PSA 131.52, QED 0.54
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@@H]1CCCN1/C(S)=N/Cc1ccccc1Cl
InChIKey: XRKJXJABWKMSDY-CONSDPRKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells transiently transfected with the hNK-1R
Measurement: Ki = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 599.2, ALogP 6.13, HBA 3, HBD 2, PSA 65.01, QED 0.14
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1/C(S)=N/Cc1ccccc1Br
InChIKey: QEKNOTIEZRQEFJ-SVBPBHIXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells transiently transfected with the hNK-1R
Measurement: Ki = 29.7 nM (pChEMBL 7.53000020980835)
Descriptors: MW 593.59, ALogP 5.09, HBA 3, HBD 2, PSA 65.01, QED 0.21
Compound (SMILES): CC(C)C[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: OLCYMKSEROAQAM-HJOGWXRNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 was determined using ([d-Ala2,MePhe4, Gly5-ol]-enkephalin (DAMGO) as the radioligand.
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 568.68, ALogP -0.42, HBA 7, HBD 6, PSA 196.95, QED 0.17
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](Cc1ccc2ccc(F)cc2c1)[C@H](O)C(=O)NO)C(N)=O
InChIKey: LZBZUJWYYDTNDA-IXDOHACOSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Inhibitory activity against IgE receptor
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 419.45, ALogP 1.02, HBA 5, HBD 5, PSA 141.75, QED 0.34
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@](C)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: DMZUPOFDIRSBAO-ABFXELCISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 558.72, ALogP 4.9, HBA 5, HBD 4, PSA 107.89, QED 0.28
Compound (SMILES): CCc1sc(NS(=O)(=O)/C=C/c2ccc([N+](=O)[O-])cc2)nc1-c1ccccc1
InChIKey: AGRCNVHPMXKQRD-OUKQBFOZSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: In vitro inhibitory activity against human recombinant Cdc25B phosphatase enzyme
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 415.5, ALogP 4.69, HBA 6, HBD 1, PSA 102.2, QED 0.45
Compound (SMILES): O=S(=O)(/C=C/c1ccc(-c2ccccc2)cc1)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1
InChIKey: OENXQRNTTYKFMY-QZQOTICOSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: In vitro inhibitory activity against human recombinant Cdc25B phosphatase enzyme
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 494.64, ALogP 7.56, HBA 4, HBD 1, PSA 59.06, QED 0.25
Compound (SMILES): CN(Cc1nc2cc[nH]nc-2n1)C(=O)c1ccc2c(c1)CN(C)C(=O)[C@H](CC(=O)O)N2
InChIKey: NUAPZBMBILPAHS-HNNXBMFYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonistic activity for human vitronectin receptor (alphaV-beta3) from platelets
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 423.43, ALogP 0.8, HBA 7, HBD 3, PSA 144.41, QED 0.55
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc2ccccc2c1)[C@H](O)C(=O)NO
InChIKey: SXOXCZACGQUJNW-FSSWDIPSSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Inhibitory activity against IgE receptor
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 449.51, ALogP 1.34, HBA 5, HBD 5, PSA 127.76, QED 0.25
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cc2cccc(OC)c2o1)[C@H](O)C(=O)NO
InChIKey: ZDPNKPUXGCAVBT-HBFSDRIKSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Inhibitory activity against IgE receptor
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 469.49, ALogP 0.94, HBA 7, HBD 5, PSA 150.13, QED 0.22
Compound (SMILES): Oc1ccc(-c2ccc3cc(O)c(O)cc3c2)cc1O
InChIKey: RHRGPVYNLSTBIN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of human immunodeficiency virus - 1 (HIV-1) integrase
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 268.27, ALogP 3.33, HBA 4, HBD 4, PSA 80.92, QED 0.51
Compound (SMILES): COC(=O)c1ccc(/C=C/S(=O)(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)cc1
InChIKey: HFFMZEZZMZXCMC-WUKNDPDISA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: In vitro inhibitory activity against human recombinant Cdc25B phosphatase enzyme
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 476.58, ALogP 5.68, HBA 6, HBD 1, PSA 85.36, QED 0.35
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=N)NCc1ccccc1Cl
InChIKey: LKIRBVMNNGVMKU-CONSDPRKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells transiently transfected with the hNK-1R
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 582.15, ALogP 5.37, HBA 3, HBD 3, PSA 88.53, QED 0.18
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)NCc1ccccc1Cl
InChIKey: UTAUDUDUMAWBSY-CONSDPRKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells transiently transfected with the hNK-1R
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 583.13, ALogP 5.55, HBA 3, HBD 2, PSA 81.75, QED 0.27
Compound (SMILES): CCCc1sc(NS(=O)(=O)/C=C/c2ccccc2Cl)nc1-c1ccc(Cl)cc1
InChIKey: GODAADHOVFGQSP-OUKQBFOZSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: In vitro inhibitory activity against human recombinant Cdc25B phosphatase enzyme
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 453.42, ALogP 6.48, HBA 4, HBD 1, PSA 59.06, QED 0.45
Compound (SMILES): Oc1cc2c(cc1O)C1Cc3cc(O)c(O)cc3C(C2)O1
InChIKey: LEIBYHQUQBIAHJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of human immunodeficiency virus - 1 (HIV-1) integrase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 286.28, ALogP 2.42, HBA 5, HBD 4, PSA 90.15, QED 0.56
Compound (SMILES): CCCc1sc(NS(=O)(=O)/C=C/c2ccccc2Cl)nc1-c1ccc(-c2ccccc2)cc1
InChIKey: YHFHCHRNEQQBCG-ISLYRVAYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: In vitro inhibitory activity against human recombinant Cdc25B phosphatase enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 495.07, ALogP 7.5, HBA 4, HBD 1, PSA 59.06, QED 0.28
Compound (SMILES): CCCc1sc(NS(=O)(=O)/C=C/c2ccc(F)c(F)c2)nc1-c1ccc(Cl)cc1
InChIKey: YMTGCYFDOUHFBJ-ZHACJKMWSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: In vitro inhibitory activity against human recombinant Cdc25B phosphatase enzyme
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 454.95, ALogP 6.11, HBA 4, HBD 1, PSA 59.06, QED 0.47
Compound (SMILES): Cc1ccccc1C/N=C(\S)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)Cc1ccccc1
InChIKey: YPYHWGJECASGOL-NSOVKSMOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells transiently transfected with the hNK-1R
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 528.72, ALogP 4.63, HBA 3, HBD 2, PSA 65.01, QED 0.24
Compound (SMILES): C[N+]1(C)CCC2(c3cccc(O)c3)CC(=O)/C(=C/c3ccccc3)C1C2.[I-]
InChIKey: PUEDZOLPBZTYDQ-UNUAAEKOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H](+)-pentazocine binding to sigma receptor of guinea pig brain
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 348.47, ALogP 3.93, HBA 2, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): C=C/C(=C\CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CC[C@@H]1OC1(C)C)CCCC(C)C
InChIKey: CLROQXAAKZMJQI-WKMIMHNDSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Compound was evaluated for the binding affinity against rat liver oxidosqualene cyclase (OSC)
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 440.76, ALogP 10.06, HBA 1, HBD 0, PSA 12.53, QED 0.09
Compound (SMILES): C/C(=C\CC/C=C(\C)CC/C=C(\C)CC[C@@H]1OC1(C)C)CC/C=C(\C=C(F)F)CCCC(C)C
InChIKey: VPOSKNDSYACJGO-WPQIHIMASA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Compound was evaluated for the binding affinity against rat liver oxidosqualene cyclase (OSC)
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 476.74, ALogP 10.66, HBA 1, HBD 0, PSA 12.53, QED 0.09
Compound (SMILES): Cn1c(C(F)(F)c2nc3cc(C(=O)NC(CP(=O)(O)O)C(=O)O)ccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: UYVPXANKULGARL-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of EDTA.
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 839.49, ALogP -1.03, HBA 11, HBD 12, PSA 380.99, QED 0.06
Compound (SMILES): Cn1c(C(F)(F)c2nc3ccccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: NPAOZMMZEIEAMU-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of EDTA.
Measurement: Ki = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 644.42, ALogP 0.61, HBA 8, HBD 8, PSA 257.06, QED 0.1
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@@H]1Cc2ccc(O)cc2CN1
InChIKey: ZLVXBBHTMQJRSX-NHJHCIEMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]-DADLE binding to Opioid receptor delta 1 of rat brain tissue
Measurement: Ki > 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 465.64, ALogP 3.55, HBA 5, HBD 4, PSA 84.83, QED 0.52
Compound (SMILES): Cn1c(C(F)(F)c2nc3c(F)cc(F)cc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: HZUFEHWVBMIVMI-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of EDTA.
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 529.34, ALogP 2.23, HBA 6, HBD 5, PSA 170.43, QED 0.18
Compound (SMILES): CN1CCN(CCCNc2cc3c(cn2)cc(-c2c(Cl)cccc2Cl)c(=O)n3C)CC1
InChIKey: QHXLYXAXXJZXCK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory activity against mouse PDGF beta receptor tyrosine kinase
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 460.41, ALogP 3.96, HBA 6, HBD 1, PSA 53.4, QED 0.56
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2cc3c(cn2)cc(-c2c(Cl)cccc2Cl)c(=O)n3C)cc1
InChIKey: CUYDHVPGXKUUEZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory activity against mouse PDGF beta receptor tyrosine kinase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 511.45, ALogP 6.37, HBA 6, HBD 1, PSA 59.39, QED 0.28
Compound (SMILES): Cn1c(C(F)(F)c2nc3ccccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: JLFYTDJGSBYOSU-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of EDTA.
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 493.36, ALogP 1.95, HBA 6, HBD 5, PSA 170.43, QED 0.24
Compound (SMILES): CC[C@@H](Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: YSFRXMSOTXOZQZ-HNNXBMFYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Compound was tested for half maximum transactivation activity of human peroxisome proliferator-activated receptor gamma
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 409.4, ALogP 4.3, HBA 3, HBD 2, PSA 75.63, QED 0.68
Compound (SMILES): CC(C)=CCC/C(C=C(F)F)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CC[C@@H]1OC1(C)C
InChIKey: AYSPCTZPQDLGCU-WPQIHIMASA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Compound was evaluated for the binding affinity against rat liver oxidosqualene cyclase (OSC)
Measurement: Ki = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 474.72, ALogP 10.58, HBA 1, HBD 0, PSA 12.53, QED 0.09
Compound (SMILES): N=C(N)c1cccc(NCCCc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1.O=C(O)C(F)(F)F
InChIKey: CXJVFKIJLPXOAG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of serine protease thrombin enzyme.
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 408.53, ALogP 3.33, HBA 4, HBD 4, PSA 122.06, QED 0.26
Compound (SMILES): CCCCOC(=O)CSC1c2cccc(O)c2C(=O)c2c(O)cccc21
InChIKey: SRAFQCODVUQLQM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Mus musculus
UniProt: P39655
Assay: Tested for inhibition of 12-LO (12-lipoxygenase) as an inhibitor of 12(S)-HETE biosynthesis in mouse epidermal homogenates
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 372.44, ALogP 3.81, HBA 6, HBD 2, PSA 83.83, QED 0.59
Compound (SMILES): COC(=O)CSC1c2cccc(O)c2C(=O)c2c(O)cccc21
InChIKey: RZFYIGVCTVZWAJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Mus musculus
UniProt: P39655
Assay: Tested for inhibition of 12-LO (12-lipoxygenase) as an inhibitor of 12(S)-HETE biosynthesis in mouse epidermal homogenates
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 330.36, ALogP 2.64, HBA 6, HBD 2, PSA 83.83, QED 0.84
Compound (SMILES): CCOC(=O)CCSC1c2cccc(O)c2C(=O)c2c(O)cccc21
InChIKey: WUHMDZIZQDOZMA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Mus musculus
UniProt: P39655
Assay: Tested for inhibition of 12-LO (12-lipoxygenase) as an inhibitor of 12(S)-HETE biosynthesis in mouse epidermal homogenates
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 358.42, ALogP 3.42, HBA 6, HBD 2, PSA 83.83, QED 0.8
Compound (SMILES): CCN(CC)CCCCNc1cc2c(cn1)cc(-c1c(Cl)cccc1Cl)c(=O)n2C
InChIKey: PMCRAXHPRPRFAQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory activity against mouse PDGF beta receptor tyrosine kinase
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 447.41, ALogP 5.44, HBA 5, HBD 1, PSA 50.16, QED 0.44
Compound (SMILES): O=C1c2c(O)cccc2C(SCc2ccccc2)c2cccc(O)c21
InChIKey: SVCCMVDKTSCNNB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Mus musculus
UniProt: P39655
Assay: Tested for inhibition of 12-LO (12-lipoxygenase) as an inhibitor of 12(S)-HETE biosynthesis in mouse epidermal homogenates
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 348.42, ALogP 4.67, HBA 4, HBD 2, PSA 57.53, QED 0.72
Compound (SMILES): O=C1c2c(O)cccc2C(Sc2ccc(O)cc2)c2cccc(O)c21
InChIKey: RDAMJAZCJDHAJQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Mus musculus
UniProt: P39655
Assay: Tested for inhibition of 12-LO (12-lipoxygenase) as an inhibitor of 12(S)-HETE biosynthesis in mouse epidermal homogenates
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 350.4, ALogP 4.23, HBA 5, HBD 3, PSA 77.76, QED 0.64
Compound (SMILES): Cn1c(C(F)(F)c2nc3cc(F)c(F)cc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: DHJSFQWAEHBTIR-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of EDTA.
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 529.34, ALogP 2.23, HBA 6, HBD 5, PSA 170.43, QED 0.18
Compound (SMILES): Nc1nc(N)c2c(CNCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)coc2n1
InChIKey: KJKYBYBHOJCFEZ-ZDUSSCGKSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory concentration against CCRF-CEM leukemic cell DHFR(Dihydro folate reductase).
Measurement: IC50 = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 442.43, ALogP 0.72, HBA 9, HBD 6, PSA 206.69, QED 0.26
Compound (SMILES): N=C(N)c1cccc(N(CCCc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(N)=O)c1.O=C(O)C(F)(F)F
InChIKey: OYLLEQYENSBWFY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of serine protease thrombin enzyme.
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 465.58, ALogP 2.21, HBA 5, HBD 4, PSA 156.36, QED 0.27
Compound (SMILES): CN(Cc1coc2nc(N)nc(N)c12)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: WXINNGCGSCFUCR-ZDUSSCGKSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory concentration against Lactobacillus casei Dihydrofolate reductase
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 442.43, ALogP 1.07, HBA 9, HBD 5, PSA 197.9, QED 0.32
Compound (SMILES): O=C1c2c(O)cccc2C(SCCO)c2cccc(O)c21
InChIKey: HRHUXRTWEGWBNY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Mus musculus
UniProt: P39655
Assay: Tested for inhibition of 12-LO (12-lipoxygenase) as an inhibitor of 12(S)-HETE biosynthesis in mouse epidermal homogenates
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 302.35, ALogP 2.46, HBA 5, HBD 3, PSA 77.76, QED 0.81
Compound (SMILES): Nc1nc(N)c2c(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)coc2n1
InChIKey: ACXZKUHGYNILFP-LBPRGKRZSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: inhibitory concentration against Lactobacillus casei DHFR(Dihydro folate reductase).
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 428.41, ALogP 1.05, HBA 9, HBD 6, PSA 206.69, QED 0.28
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)Nc3ccc(C(=O)O)c(F)c3)ccc21
InChIKey: TUTOEKVFOVDKCV-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity for retinoic acid receptor RAR beta
Measurement: Kd = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 369.44, ALogP 5.13, HBA 2, HBD 2, PSA 66.4, QED 0.79
Compound (SMILES): CC1(C)CCC(C)(C)c2c1cc(C(=O)Nc1cc(F)c(C(=O)O)c(F)c1)c(O)c2Cl
InChIKey: PNAWUIKCVQSLFG-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Effective concentration for retinoic acid receptor RAR alpha transcriptional activation
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 437.87, ALogP 5.62, HBA 3, HBD 3, PSA 86.63, QED 0.58
Compound (SMILES): CC[C@@H](Cc1ccc(OC)c(C(=O)NCc2ccccc2)c1)C(=O)O
InChIKey: KSSKJPBWYYGQIV-INIZCTEOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transcriptional activation activity on human T279M-mutant Peroxisome proliferator activated receptor alpha expressed in CHO-K1 cells
Measurement: EC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 341.41, ALogP 3.28, HBA 3, HBD 2, PSA 75.63, QED 0.77
Compound (SMILES): O=C(N/N=C/c1ccc(O)c2ccccc12)c1ccc(O)c(Cl)c1
InChIKey: FWHWVRTWACBFLP-KEBDBYFISA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Binding affinity towards rat Glucagon Receptor
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 340.77, ALogP 3.67, HBA 4, HBD 3, PSA 81.92, QED 0.5
Compound (SMILES): CNc1cc2c(cn1)cc(-c1c(Cl)cccc1Cl)c(=O)n2C
InChIKey: MWTPPQWWCAVXIS-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory activity against mouse PDGF beta receptor tyrosine kinase
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 334.21, ALogP 3.95, HBA 4, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): CN(C)c1cc2c(cn1)cc(-c1c(Cl)cccc1Cl)c(=O)n2C
InChIKey: KSMUUGYCEOHFHH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory activity against mouse PDGF beta receptor tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 348.23, ALogP 3.97, HBA 4, HBD 0, PSA 38.13, QED 0.7
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccccc3)cc21
InChIKey: GDAUEONAUDPBQF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory activity against mouse PDGF beta receptor tyrosine kinase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 396.28, ALogP 5.65, HBA 4, HBD 1, PSA 46.92, QED 0.49
Compound (SMILES): COC(=O)c1c(O)cccc1OCCCCNC(=O)C(Cc1ccc(OC(C(N)=O)C(=O)O)cc1)NC(=O)OC(C)(C)C
InChIKey: MKMJHDXFAKQELV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of T-cell Protein Tyrosine Phosphatase (TCPTP)
Measurement: Ki = 79490 nM (pChEMBL 4.099999904632568)
Descriptors: MW 603.62, ALogP 1.91, HBA 10, HBD 5, PSA 212.81, QED 0.11
Compound (SMILES): Cn1c(C(F)(F)c2nc3cc(Cl)ccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: MEFRLZQRBAUTEB-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of EDTA.
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 527.81, ALogP 2.6, HBA 6, HBD 5, PSA 170.43, QED 0.23
Compound (SMILES): Cn1c(C(F)(F)c2nc3cc(F)ccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: LHHHQBUTWYAROZ-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of EDTA.
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 511.35, ALogP 2.09, HBA 6, HBD 5, PSA 170.43, QED 0.23
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(NCCCCN3CCOCC3)cc21
InChIKey: XWMCANBQNZDUCO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory activity against mouse PDGF beta receptor tyrosine kinase
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 461.39, ALogP 4.43, HBA 6, HBD 1, PSA 59.39, QED 0.53
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)Nc3cc(F)c(C(=O)O)c(F)c3)c(O)cc21
InChIKey: BCKLKOYFMACAMZ-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity for retinoic acid receptor RAR beta
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 403.43, ALogP 4.97, HBA 3, HBD 3, PSA 86.63, QED 0.68
Compound (SMILES): CO[C@@H]1Cc2ccc(O)cc2C(C)(C)[C@@H]1N
InChIKey: IGSNSHHFXGJMKP-VXGBXAGGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for Opioid receptor kappa 1 was determined.
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 221.3, ALogP 1.57, HBA 3, HBD 2, PSA 55.48, QED 0.76
Compound (SMILES): CCN(CC)CCNc1cc2c(cn1)cc(-c1c(Cl)cccc1Cl)c(=O)n2C
InChIKey: ABAWTOZNWVBCHD-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory activity against mouse PDGF beta receptor tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 419.36, ALogP 4.66, HBA 5, HBD 1, PSA 50.16, QED 0.61
Compound (SMILES): COC(=O)c1c(O)cccc1OCCCCNC(=O)C(Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NC(=O)OC(C)(C)C
InChIKey: GFLFMVSYYFLPFQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of T-cell Protein Tyrosine Phosphatase (TCPTP)
Measurement: Ki = 24780 nM (pChEMBL 4.610000133514404)
Descriptors: MW 604.61, ALogP 2.51, HBA 10, HBD 5, PSA 207.02, QED 0.11
Compound (SMILES): Cn1c(C(F)(F)c2nc3cc(C(=O)NC(CP(=O)(O)O)C(=O)O)ccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: KFPIZPYLZVHBQQ-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of EDTA.
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 688.43, ALogP 0.31, HBA 9, HBD 9, PSA 294.36, QED 0.09
Compound (SMILES): Cn1c(Cc2nc3cc(C(=O)NC(CP(=O)(O)O)C(=O)O)ccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: QWYPRFOWQNPOKD-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of EDTA.
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 652.45, ALogP -0.24, HBA 9, HBD 9, PSA 294.36, QED 0.09
Compound (SMILES): CC[C@@H](Cc1ccc(OC)c(C(=O)NCc2ccc(Oc3ccc(F)cc3)cc2)c1)C(=O)O
InChIKey: VRHOBXXCNBZJRX-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transcriptional activation activity on human I272F-mutant Peroxisome proliferator activated receptor alpha expressed in CHO-K1 cells
Measurement: EC50 = 667 nM (pChEMBL 6.179999828338623)
Descriptors: MW 451.49, ALogP 5.21, HBA 4, HBD 2, PSA 84.86, QED 0.44
Compound (SMILES): N=C(N)NCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1
InChIKey: ZBXXIEYBGSMVKQ-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescent Molecular Beacon assay. (Class of assay: confirmatory) 
Measurement: IC50 = 6830 nM (pChEMBL 5.170000076293945)
Descriptors: MW 493.55, ALogP 3.65, HBA 7, HBD 5, PSA 176.13, QED 0.06
Compound (SMILES): C[S+]([O-])[C@@H]1Cc2ccc(O)cc2C(C)(C)[C@@H]1N
InChIKey: KNWWPKFVFWHQAT-JUCUUEBMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for Opioid receptor mu 1
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 253.37, ALogP 1.3, HBA 3, HBD 2, PSA 69.31, QED 0.74
Compound (SMILES): O=C(O)CNC(=O)C1=CC2(CC1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)c1ccccc1C2
InChIKey: JYKTYQLAXRWNPF-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Evaluated for intracellular calcium mobilization in HEK293 cells transfected to express human vasopressin V1a receptor
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 599.69, ALogP 6.11, HBA 4, HBD 3, PSA 115.81, QED 0.24
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(NCCCN3CCOCC3)cc21
InChIKey: CYFCBAYGOYPBEA-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory activity against mouse PDGF beta receptor tyrosine kinase
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 447.37, ALogP 4.04, HBA 6, HBD 1, PSA 59.39, QED 0.58
Compound (SMILES): CCSC(=N)N
InChIKey: VFIZBHJTOHUOEK-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: The compound was evaluated for the inhibitory potencies using human Endothelial nitric oxide synthase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 104.18, ALogP 0.63, HBA 2, HBD 2, PSA 49.87, QED 0.38
Compound (SMILES): CC(Cc1coc2nc(N)nc(N)c12)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: HSGFDJRPCOJARA-SBNLOKMTSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory concentration against Lactobacillus casei Dihydrofolate reductase
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 441.44, ALogP 1.78, HBA 8, HBD 5, PSA 194.66, QED 0.33
Compound (SMILES): COc1ccc(Nc2cc3c(cn2)cc(-c2c(Cl)cccc2Cl)c(=O)n3C)cc1
InChIKey: QQLWYDYVUOBKGW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory activity against mouse PDGF beta receptor tyrosine kinase
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 426.3, ALogP 5.66, HBA 5, HBD 1, PSA 56.15, QED 0.46
Compound (SMILES): CN(C)CCCNC(=O)C1=CC2(CC1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)c1ccccc1C2
InChIKey: AZCBEWVFZCGQLB-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Evaluated for intracellular calcium mobilization in HEK293 cells transfected to express human vasopressin V1a receptor
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 626.8, ALogP 6.97, HBA 4, HBD 2, PSA 81.75, QED 0.2
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(NCCCn3ccnc3)cc21
InChIKey: BSMKGOSXJLCJOB-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory activity against mouse PDGF beta receptor tyrosine kinase
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 428.32, ALogP 4.61, HBA 6, HBD 1, PSA 64.74, QED 0.46
Compound (SMILES): O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1
InChIKey: OLNTVTPDXPETLC-XPWALMASSA-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 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 409.43, ALogP 4.89, HBA 3, HBD 2, PSA 60.77, QED 0.57
Compound (SMILES): O=C(NCCO)C1=CC2(CC1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3F)cc1)c1ccccc1C2
InChIKey: IJRNFQWYGRIIJZ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Evaluated for intracellular calcium mobilization in HEK293 cells transfected to express human vasopressin V1a receptor
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 527.6, ALogP 4.49, HBA 4, HBD 3, PSA 98.74, QED 0.44
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccncc3)cc21
InChIKey: IYUMDJZHUWJJBD-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory activity against mouse PDGF beta receptor tyrosine kinase
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 397.26, ALogP 5.05, HBA 5, HBD 1, PSA 59.81, QED 0.53
Compound (SMILES): Cn1c(C(F)c2nc3ccccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: CBYKXMCQCUOUOF-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of EDTA.
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 475.37, ALogP 1.87, HBA 6, HBD 5, PSA 170.43, QED 0.25