lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(/C=C/C=C(\C)c1ccc2c(c1)C(C)(C)CCO2)=C\C(=O)O
InChIKey: NNROJUAWMZCOPE-ZFWGQPRBSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Transcriptional activation in CV-1 cells expressing RAR-alpha receptor
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 312.41, ALogP 4.74, HBA 2, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): CCCCCN1CCC(COc2nc3ccccc3c3c2CCCN3)CC1
InChIKey: MBETXSFGKGDHKI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Ability to displace [3H]GR-113808 from 5-hydroxytryptamine 4 receptor
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 367.54, ALogP 4.87, HBA 4, HBD 1, PSA 37.39, QED 0.71
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCCCNC(=O)CBr)C(=O)O)cc1
InChIKey: BCCUXBAIEFWEAT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Inhibition of dihydrofolate reductase(DHFR) from L1210/R81 cells
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 574.44, ALogP 1.08, HBA 10, HBD 5, PSA 202.34, QED 0.15
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCCNC(=O)CCl)C(=O)O)cc1
InChIKey: DYKMAWUJPLYJRO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Inhibition of dihydrofolate reductase(DHFR) from L1210/R81 cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 515.96, ALogP 0.54, HBA 10, HBD 5, PSA 202.34, QED 0.18
Compound (SMILES): C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccccc1
InChIKey: RPMBDSNISUTHJR-GFCCVEGCSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: In vitro inhibitory activity against coagulation factor VII (fVIIa)
Measurement: Ki = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 339.4, ALogP 1.97, HBA 3, HBD 5, PSA 120.1, QED 0.41
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)CN[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)CC
InChIKey: YDHWPDFLAWDXAS-CZZOBQBISA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Affinity for cloned Y1 receptor using [125I]PYY as radioligand
Measurement: Ki = 34.8 nM (pChEMBL 7.460000038146973)
Descriptors: MW 1192.48
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NCc1ccc([N+](=O)[O-])cc1)CC2
InChIKey: OFHATWPEJUVRKL-NRFANRHFSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 508.6, ALogP 5.15, HBA 8, HBD 1, PSA 99.93, QED 0.25
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: ZNBZLZXDILRJJT-CCPZSHQESA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Affinity for cloned Y1 receptor using [125I]PYY as radioligand
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 4222.7
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@H]1CCC(=O)NC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)OC)NC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)[C@@H](N)[C@@H](C)CC)CCC(=O)NC[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)OC)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: NLZKALOTJRODMG-RWNNLUMNSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Affinity for cloned Y1 receptor using [125I]PYY as radioligand
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 2382.81
Compound (SMILES): C[C@@H]([C@H](C/C=C/c1nc2ccccc2o1)c1ccc2c(c1)OCO2)N(Cc1ccc2ccccc2c1)C(=O)[C@H]1OC(C(=O)[O-])(C(=O)[O-])O[C@H]1C(=O)[O-].[Na+].[Na+].[Na+]
InChIKey: XBWAZSIHQMEYCO-NOQJPNGJSA-K
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of Farnesyltransferase from rat brain
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 708.68, ALogP 5.05, HBA 10, HBD 3, PSA 195.16, QED 0.15
Compound (SMILES): C[C@@H]([C@H](C/C=C/c1nc2ccccc2o1)c1ccc2c(c1)OCO2)N(Cc1ccc2ccccc2c1)C(=O)[C@H]1OC(C(=O)[O-])(C(=O)[O-])O[C@@H]1C(=O)[O-].[Na+].[Na+].[Na+]
InChIKey: XBWAZSIHQMEYCO-BIOYSMRTSA-K
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of Farnesyltransferase from rat brain
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 708.68, ALogP 5.05, HBA 10, HBD 3, PSA 195.16, QED 0.15
Compound (SMILES): CC(C(Cc1ccc(Cl)cc1)c1ccc(Cl)cc1)N(Cc1ccc2ccccc2c1)C(=O)CC(CC(=O)O)C(=O)O
InChIKey: NXFSKUYLEJMITM-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of Farnesyltransferase from rat brain
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 592.52, ALogP 7.46, HBA 3, HBD 2, PSA 94.91, QED 0.18
Compound (SMILES): CC(C(C/C=C/c1nc2ccccc2o1)c1ccc2c(c1)OCO2)N(Cc1ccc2ccccc2c1)C(=O)CC(CC(=O)O)C(=O)O
InChIKey: FGBJHPNBIPVZKR-WUXMJOGZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of Farnesyltransferase from rat brain
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 634.69, ALogP 6.88, HBA 7, HBD 2, PSA 139.4, QED 0.14
Compound (SMILES): C[C@@H]1CC(C)(C)Nc2ccc3c(c21)[C@H](c1ccc(Cl)cc1)Oc1ccccc1-3
InChIKey: PZQCNOKCBJYQHG-MYYSRTQBSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Compound was tested for agonistic activity by cotransfection assay against human Progesterone receptor in CV-1 cells
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 389.93, ALogP 7.19, HBA 2, HBD 1, PSA 21.26, QED 0.48
Compound (SMILES): CC1C(=O)C(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1)Oc1ccccc1-3
InChIKey: OCLPHOSZZDWUFZ-JCMHNJIXSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Compound was tested for agonistic activity by cotransfection assay against human Progesterone receptor in CV-1 cells
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 381.48, ALogP 6.12, HBA 3, HBD 1, PSA 38.33, QED 0.55
Compound (SMILES): NC1Cc2cccn3ncc(c23)C1
InChIKey: PRZSHWXHGWAKRK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Compound was evaluated for binding affinity to Dopamine receptor D1 labeled with [3H]-SCH- 23390 (0.3 nM) in rat striatal membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 173.22, ALogP 0.76, HBA 3, HBD 1, PSA 43.32, QED 0.64
Compound (SMILES): CCCNC1Cc2cccn3ncc(c23)C1
InChIKey: VYXFGMDFSNPGEX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Compound was evaluated for binding affinity to Dopamine receptor D1 labeled with [3H]-SCH- 23390 (0.3 nM) in rat striatal membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 215.3, ALogP 1.8, HBA 3, HBD 1, PSA 29.33, QED 0.85
Compound (SMILES): O=C1C(c2[nH]c3ccccc3c2O)=Nc2ccccc21
InChIKey: QQILFGKZUJYXGS-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 262.27, ALogP 3.19, HBA 3, HBD 2, PSA 65.45, QED 0.71
Compound (SMILES): CC(C)SCC1OC(OC2C(N)CC(N)C(OC3OC(CN)C(O)C(O)C3N)C2O)C(O)C(N)C1O
InChIKey: GKNFIJMKPKZCTF-UHFFFAOYSA-N
Target: Acyl-protein thioesterase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70470
Assay: In vitro inhibition of lysosomal phospholipase activity for release of labeled lysophosphatidylcholine
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 541.67, ALogP -5.18, HBA 15, HBD 10, PSA 268.17, QED 0.14
Compound (SMILES): [N-]=[N+]=NCC1OC(OC2C(N)CC(N)C(OC3OC(CN)C(O)C(O)C3N)C2O)C(O)C(N)C1O
InChIKey: HWKXZVZSOIIGCN-UHFFFAOYSA-N
Target: Acyl-protein thioesterase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70470
Assay: In vitro inhibition of lysosomal phospholipase activity for release of labeled lysophosphatidylcholine
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 508.53, ALogP -6.01, HBA 15, HBD 10, PSA 316.93, QED 0.09
Compound (SMILES): CC1OC(OC2C(N)CC(N)C(OC3OC(CN)C(O)C(O)C3N)C2O)C(O)C(N)C1O
InChIKey: BWKXOXISDFIFJT-UHFFFAOYSA-N
Target: Acyl-protein thioesterase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70470
Assay: In vitro inhibition of lysosomal phospholipase activity for release of labeled lysophosphatidylcholine
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 467.52, ALogP -6.3, HBA 14, HBD 10, PSA 268.17, QED 0.18
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC)[C@@H](C)CC
InChIKey: JLQHEFJKMUJISI-QUCBMPEKSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Affinity for cloned Y1 receptor using [125I]PYY as radioligand
Measurement: Ki = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 1221.47
Compound (SMILES): CC(C(Cc1ccc(Cl)cc1)c1ccc(Cl)cc1)N(C)C(=O)CC(CC(=O)O)C(=O)O
InChIKey: MKPPODPKGOWVRL-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of Farnesyltransferase from rat brain
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.36, ALogP 4.73, HBA 3, HBD 2, PSA 94.91, QED 0.53
Compound (SMILES): CC(C(C/C=C/c1nc2ccccc2o1)c1ccc(Cl)cc1)N(Cc1ccc2ccccc2c1)C(=O)CC(CC(=O)O)C(=O)O
InChIKey: OPDUZLOYSYAFSL-WUXMJOGZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of Farnesyltransferase from rat brain
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 625.12, ALogP 7.8, HBA 5, HBD 2, PSA 120.94, QED 0.14
Compound (SMILES): C[C@@H]([C@H](C/C=C/c1nc2ccccc2o1)c1ccc2c(c1)OCO2)N(Cc1ccc2ccccc2c1)C(=O)[C@@H]1OC(C(=O)[O-])(C(=O)[O-])O[C@H]1C(=O)[O-].[Na+].[Na+].[Na+]
InChIKey: XBWAZSIHQMEYCO-JEVSKGTPSA-K
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of Farnesyltransferase from rat brain
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 708.68, ALogP 5.05, HBA 10, HBD 3, PSA 195.16, QED 0.15
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)CN(CCN(CC(=O)O)c2ccccc2O)c2ccccc2O)cc1Cl
InChIKey: FFKLAKSWWBJFAD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 628.09, ALogP 1.08, HBA 10, HBD 6, PSA 233.66, QED 0.17
Compound (SMILES): CCCN(CCC)C1Cc2cccn3ncc(c23)C1
InChIKey: NGFQETPADWIYMH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Compound was evaluated for binding affinity to Dopamine receptor D1 labeled with [3H]-SCH- 23390 (0.3 nM) in rat striatal membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 257.38, ALogP 2.92, HBA 3, HBD 0, PSA 20.54, QED 0.82
Compound (SMILES): O=C(NC(Cc1c[nH]c2ccccc12)C1CN=C(CCc2ccccc2)S1)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2
InChIKey: CRIJAXYSHKSTJF-MOZVBDIPSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I]CCK-8 binding to Cholecystokinin type A receptor in the rat pancreas
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 527.73, ALogP 6.78, HBA 4, HBD 2, PSA 66.48, QED 0.34
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C1NC=C(CCc2ccccc2)S1
InChIKey: IQSWDZUJSSCOIV-GOIOCVGMSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I]CCK-8 binding to Cholecystokinin type A receptor in the rat pancreas
Measurement: IC50 = 801 nM (pChEMBL 6.099999904632568)
Descriptors: MW 541.76, ALogP 7.16, HBA 4, HBD 3, PSA 66.15, QED 0.28
Compound (SMILES): N#CC(=C(/N)Sc1ccccc1N)/C(C#N)=C(\N)Sc1ccccc1N
InChIKey: DVEXZJFMOKTQEZ-JYFOCSDGSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of Mitogen activated protein kinase kinase 1 (MKK1)
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 380.5, ALogP 3.12, HBA 8, HBD 4, PSA 151.66, QED 0.27
Compound (SMILES): Oc1ccc(-c2csc(Nc3ccc(F)cc3F)n2)cc1O
InChIKey: GFUKFZXSGYDXIF-UHFFFAOYSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Inhibitory activity against Chymotrypsinogen from Thermus flavus
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 320.32, ALogP 4.24, HBA 5, HBD 3, PSA 65.38, QED 0.63
Compound (SMILES): O=C1N(CC2CC2)[C@H](Cc2ccc3c(c2)OCCO3)[C@H](O)[C@@H](O)[C@@H](Cc2ccc3c(c2)OCCO3)N1CC1CC1
InChIKey: TVPZOFNHBJUMNP-PEMRLZPOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for binding affinity against HIV-1 Protease
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 550.65, ALogP 3.03, HBA 7, HBD 2, PSA 100.93, QED 0.52
Compound (SMILES): CNc1cccc(CN2C(=O)N(Cc3cccc(NC)c3)[C@H](Cc3ccc4c(c3)OCCO4)[C@H](O)[C@@H](O)[C@H]2Cc2ccc3c(c2)OCCO3)c1
InChIKey: QWXVAJISGYODFJ-RGXXHLTKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for binding affinity against HIV-1 Protease
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 680.8, ALogP 4.69, HBA 9, HBD 4, PSA 124.99, QED 0.19
Compound (SMILES): CNc1cccc(CN2C(=O)N(Cc3cccc(N)c3)[C@H](Cc3ccc4c(c3)OCCO4)[C@H](O)[C@@H](O)[C@H]2Cc2ccc3c(c2)OCCO3)c1
InChIKey: JZWIKLUJPPKQIL-HNNJTAFGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for binding affinity against HIV-1 Protease
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 666.77, ALogP 4.24, HBA 9, HBD 4, PSA 138.98, QED 0.19
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)CN(CCN(CC(=O)O)c2ccccc2O)c2ccccc2O)c(Cl)c1Cl
InChIKey: HQJNWEMVURWPIB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 662.53, ALogP 1.74, HBA 10, HBD 6, PSA 233.66, QED 0.16
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OCCOC(=O)CN(CCN(CC(=O)O)c3ccccc3O)c3ccccc3O)cc2s1
InChIKey: ILJNEBRGMAWPTI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 616.67, ALogP 2.37, HBA 12, HBD 4, PSA 192.82, QED 0.12
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCNC(=O)CN(CC(=O)O)CC(=O)O)s1
InChIKey: TUIZMJVOYKYPOW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 424.42, ALogP -2.9, HBA 10, HBD 5, PSA 221.98, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CNCC(=O)O)cc1
InChIKey: HPQLKEDPRLBGLX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 301.32, ALogP -1.38, HBA 5, HBD 4, PSA 138.59, QED 0.49
Compound (SMILES): Cc1nn(C)c2ncc(C(=O)NO)c(N(C)S(=O)(=O)c3ccc(Oc4ccc(Cl)cc4)cc3)c12
InChIKey: YMQBLRHAACUVFH-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease 1 (MMP-1).
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 501.95, ALogP 3.67, HBA 8, HBD 2, PSA 126.65, QED 0.3
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](Cc1c(C#N)[nH]c2ccccc12)NC(=O)C(NC(=O)N1[C@H](C)CCC[C@@H]1C)C(C)C)C(=O)O
InChIKey: WTIMYTIFDDIBIP-DBKYNLIOSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Inhibitory activity against 125 I-labeled ET-1 binding to Endothelin A receptor in porcine aortic smooth muscle membranes.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 580.73, ALogP 3.82, HBA 5, HBD 5, PSA 167.42, QED 0.26
Compound (SMILES): CCCN(CCC)[C@@H]1C[C@H]1c1ccccc1O
InChIKey: LARFBOKVMNMLSW-UONOGXRCSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity of compound towards 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand; range=4.6-5.2
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 233.35, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): O=C(CC1Sc2ccccc2N(CCC2CCCCC2)C1=O)NO
InChIKey: AMFGMQJPZJSMRY-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus Mu50
UniProt: P68825
Assay: Inhibitory activity towards Ni-peptide deformylase of Staphylococcus aureus
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 348.47, ALogP 3.36, HBA 4, HBD 2, PSA 69.64, QED 0.63
Compound (SMILES): O=C(CC1Sc2ccccc2N(CC2CCCCO2)C1=O)NO
InChIKey: BFCGFXSRRAZSEW-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus Mu50
UniProt: P68825
Assay: Inhibitory activity towards Ni-peptide deformylase of Staphylococcus aureus
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 336.41, ALogP 1.96, HBA 5, HBD 2, PSA 78.87, QED 0.65
Compound (SMILES): O=C(CC1Sc2ccccc2N(CC2CCCCC2)C1=O)NO
InChIKey: HNABCMPRRKNNOA-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus Mu50
UniProt: P68825
Assay: Inhibitory activity towards Ni-peptide deformylase of Staphylococcus aureus
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 334.44, ALogP 2.97, HBA 4, HBD 2, PSA 69.64, QED 0.66
Compound (SMILES): CN(c1c(C(=O)NO)cnc2ccccc12)S(=O)(=O)c1ccc(Oc2ccncc2)cc1
InChIKey: RAOAFDPXSFVLJD-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease 1 (MMP-1).
Measurement: IC50 = 1012 nM (pChEMBL 6)
Descriptors: MW 450.48, ALogP 3.37, HBA 7, HBD 2, PSA 121.72, QED 0.34
Compound (SMILES): CCCCCN1C(=O)C(CC(=O)NO)Sc2ccccc21
InChIKey: KAIDYYICWYKFTM-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus Mu50
UniProt: P68825
Assay: Inhibitory activity towards Ni-peptide deformylase of Staphylococcus aureus
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 308.4, ALogP 2.58, HBA 4, HBD 2, PSA 69.64, QED 0.48
Compound (SMILES): O=S(=O)(O)c1cccc2cccc(Nc3ccccc3)c12
InChIKey: FWEOQOXTVHGIFQ-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to wild type human TTR denominated hormone binding site expressed in Escherichia coli assessed as dissociation constant for first ligand binding event by equilibrium dialysis
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 299.35, ALogP 3.83, HBA 3, HBD 2, PSA 66.4, QED 0.72
Compound (SMILES): OB(O)c1cc2ccccc2s1
InChIKey: YNCYPMUJDDXIRH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against Escherichia coli AmpC beta-lactamase.
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 178.02
Compound (SMILES): CC(=O)N(O)CC1Sc2ccccc2NC1=O
InChIKey: CFTNUCWMSHGEAX-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus Mu50
UniProt: P68825
Assay: Inhibitory activity towards Ni-peptide deformylase of Staphylococcus aureus
Measurement: IC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 252.29, ALogP 1.34, HBA 4, HBD 2, PSA 69.64, QED 0.62
Compound (SMILES): COc1ccc(CCCOc2cccc(C(=O)O)c2)cc1Cc1cnc(N)nc1N
InChIKey: RSQUIUVSFKAGNM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory concentration against dihydrofolate reductace enzyme of Pneumocystis carinii
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 408.46, ALogP 2.95, HBA 7, HBD 3, PSA 133.58, QED 0.46
Compound (SMILES): O=C1Nc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc2C12CCCC2
InChIKey: XWIUHFACKJAQHA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]NPA from rat brain Dopamine receptor D2
Measurement: Ki = 4.169 nM (pChEMBL 8.380000114440918)
Descriptors: MW 432.59, ALogP 4.42, HBA 5, HBD 1, PSA 48.47, QED 0.66
Compound (SMILES): Oc1nc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc2s1
InChIKey: YNDNMVPWTKFLHF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]NPA from rat brain Dopamine receptor D2
Measurement: Ki = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 396.54, ALogP 3.98, HBA 7, HBD 1, PSA 52.49, QED 0.57
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: ZJUKTBDSGOFHSH-WFMPWKQPSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human recombinant DNMT1 expressed in baculovirus-insect cell system by scintillation counting
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 384.42, ALogP -1.44, HBA 11, HBD 5, PSA 182.63, QED 0.35
Compound (SMILES): C[C@H](O)c1nccc(N2C[C@@H](C)N(c3ccnc([C@H](C)O)n3)[C@@H](C)C2)n1
InChIKey: ATNZXIACLONSSN-CRWXNKLISA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: In vitro inhibition against human recombinant Sorbitol dehydrogenase
Measurement: IC50 = 831 nM (pChEMBL 6.079999923706055)
Descriptors: MW 358.45, ALogP 1.48, HBA 8, HBD 2, PSA 98.5, QED 0.85
Compound (SMILES): Cc1ccc(Cl)cc1Cc1cnc2nc(N)nc(N)c2c1C
InChIKey: WCXBBZIDKOPNRB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibitory concentration against dihydrofolate reductase of Mycobacterium avium
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 313.79, ALogP 3.05, HBA 5, HBD 2, PSA 90.71, QED 0.76
Compound (SMILES): O=S(=O)(c1cccc2cnccc12)N1CCCNCC1
InChIKey: NGOGFTYYXHNFQH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3A
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 291.38, ALogP 1.22, HBA 4, HBD 1, PSA 62.3, QED 0.9
Compound (SMILES): CCCCNCC1OC(OC2C(N)CC(N)C(OC3OC(CN)C(O)C(O)C3N)C2O)C(O)C(N)C1O
InChIKey: WRRUYLPWGPLTGC-UHFFFAOYSA-N
Target: Acyl-protein thioesterase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70470
Assay: In vitro inhibition of lysosomal phospholipase activity for release of labeled lysophosphatidylcholine
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 538.64, ALogP -5.93, HBA 15, HBD 11, PSA 280.2, QED 0.12
Compound (SMILES): CC(C)COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C=O)CCCN=C(N)N
InChIKey: NNDNCQMSFNKZNC-SJORKVTESA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Ability to inhibit papain was evaluated by amidolytic method using fluorogenic or chromogenic substrates
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 405.5, ALogP 0.72, HBA 5, HBD 4, PSA 148.9, QED 0.17
Compound (SMILES): COc1ccc(C#Cc2ccccc2C(=O)O)cc1Cc1cnc(N)nc1N
InChIKey: KOQCZRWUQXZQNK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory concentration against dihydrofolate reductace enzyme of Pneumocystis carinii
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 374.4, ALogP 2.34, HBA 6, HBD 3, PSA 124.35, QED 0.6
Compound (SMILES): COc1ccc(CCCOc2ccccc2C(=O)O)cc1Cc1cnc(N)nc1N
InChIKey: YVCCSPPDNARUOV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory concentration against dihydrofolate reductace enzyme of Pneumocystis carinii
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 408.46, ALogP 2.95, HBA 7, HBD 3, PSA 133.58, QED 0.46
Compound (SMILES): O=C(O)Cc1csc(NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)C[C@H](COc2ccccc2)C(=O)O)n1
InChIKey: UJGXKKUPVPWGQJ-DNQXCXABSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vitro inhibition of Neutral Endopeptidase
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 544.63, ALogP 5.4, HBA 6, HBD 3, PSA 125.82, QED 0.21
Compound (SMILES): O=C(O)Cc1csc(NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)C[C@@H](COc2ccccc2)C(=O)O)n1
InChIKey: UJGXKKUPVPWGQJ-RPWUZVMVSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vitro inhibition of Neutral Endopeptidase
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 544.63, ALogP 5.4, HBA 6, HBD 3, PSA 125.82, QED 0.21
Compound (SMILES): CC(C)c1nc2ccc(N(Cc3ccccc3)C(=O)c3ccccc3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: AXBAKKNMVBYNSI-UHFFFAOYSA-N
Target: Angiotensinogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: P01015
Assay: Binding affinity to AT2 in rat brain
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 631.74, ALogP 7.26, HBA 7, HBD 1, PSA 109.66, QED 0.18
Compound (SMILES): O=C(CC1Sc2ccccc2N(CC2CCC2)C1=O)NO
InChIKey: VJSPHGLZGYXVOT-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus Mu50
UniProt: P68825
Assay: Inhibitory activity towards Ni-peptide deformylase of Staphylococcus aureus
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 306.39, ALogP 2.19, HBA 4, HBD 2, PSA 69.64, QED 0.66
Compound (SMILES): O=C(O)[C@@H]1CN(C(=O)N(c2ccccc2)c2ccccc2)CCN1C(=O)N(c1ccccc1)c1ccccc1
InChIKey: KEQBCFCIEHXSDW-NDEPHWFRSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Inhibitory activity against angiotensin II type 2 (AT2) receptor in rabbit uterine membranes.
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 520.59, ALogP 5.97, HBA 3, HBD 1, PSA 84.4, QED 0.35
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C=O)CC(=O)O)C(C)C
InChIKey: LPIARALSGDVZEP-SJVNDZIOSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: The compound was tested for inhibition of IL-1 beta converting enzyme in whole human blood.
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 492.53, ALogP -0.76, HBA 7, HBD 6, PSA 191, QED 0.19
Compound (SMILES): COc1ccc(C#CCCCC(=O)O)cc1Cc1cnc(N)nc1N
InChIKey: ZXBPOEANGCIFEL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Dihydrohydrofolate reductase(DHFR) of Pneumocystis carinii
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 340.38, ALogP 1.85, HBA 6, HBD 3, PSA 124.35, QED 0.54
Compound (SMILES): COc1cc(Cc2cnc3nc(N)nc(N)c3c2C)cc(OC)c1
InChIKey: APTJXHNURWYTPL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibitory concentration against dihydrofolate reductase of Mycobacterium avium
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 325.37, ALogP 2.11, HBA 7, HBD 2, PSA 109.17, QED 0.76
Compound (SMILES): O=C(O)Cc1nnc(NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)CC(COc2ccccc2)C(=O)O)s1
InChIKey: ZVBQCSZZYHBHDF-WTQRLHSKSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vitro inhibition of Neutral Endopeptidase
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 545.62, ALogP 4.8, HBA 7, HBD 3, PSA 138.71, QED 0.22
Compound (SMILES): O=C(O)Cc1c[nH]c(NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)CC(COc2ccccc2)C(=O)O)n1
InChIKey: FHTNACUWWLXQAC-MIHMCVIASA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vitro inhibition of Neutral Endopeptidase
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 527.58, ALogP 4.67, HBA 5, HBD 4, PSA 141.61, QED 0.2
Compound (SMILES): COc1ccc(-c2nc(N)c(CN)c(-c3ccc(Cl)cc3Cl)n2)cc1
InChIKey: VGVRISWNDRORTB-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against Dipeptidylpeptidase IV mediated cleavage of Ala-Pro-7-amido-4-tri-fluoromethylcoumarin in a fluorogenic assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 375.26, ALogP 4.17, HBA 5, HBD 2, PSA 87.05, QED 0.71
Compound (SMILES): CC(C)CN1CC(O)(CNC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)Cc3ccccc3)C(=O)NCc3ccccc3)SC2(C)C)C[C@H]1C(=O)NC(C)(C)C
InChIKey: DASABZXLSQEQGR-YBBPXBFNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 proteinase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 694.94, ALogP 2.33, HBA 8, HBD 6, PSA 151.9, QED 0.19
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](Cc1c(Cl)[nH]c2ccccc12)NC(=O)C(CC(C)C)NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)O
InChIKey: GWMBPTBOMGCAGT-XXEUSHBOSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Inhibitory activity against 125 I-labeled ET-1 binding to Endothelin A receptor in porcine aortic smooth muscle membranes.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 604.19, ALogP 5, HBA 4, HBD 5, PSA 143.63, QED 0.22
Compound (SMILES): CCCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCC
InChIKey: GMWIWVUTMCBDSP-ILAZMTIGSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was measured for its inhibitory activity against cholesteryl ester transfer protein (CETP)
Measurement: IC50 = 46800 nM (pChEMBL 4.329999923706055)
Descriptors: MW 535.9, ALogP 9.34, HBA 3, HBD 3, PSA 69.56, QED 0.07
Compound (SMILES): N/N=c1\[nH][nH]/c(=N\N)c2ccccc12
InChIKey: VQKLRVZQQYVIJW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 190.21, ALogP -0.96, HBA 4, HBD 4, PSA 108.34, QED 0.32
Compound (SMILES): O=C(CC1Sc2ccccc2N(CC2CC2)C1=O)NO
InChIKey: WMVRMIAIBUYQAH-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus Mu50
UniProt: P68825
Assay: Inhibitory activity towards Ni-peptide deformylase of Staphylococcus aureus
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 292.36, ALogP 1.8, HBA 4, HBD 2, PSA 69.64, QED 0.66
Compound (SMILES): Oc1oc(/C=N/c2ccc(Oc3ccccc3)cc2)c2ccccc12
InChIKey: QOGQMKLTNUZPHY-HYARGMPZSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Inhibitory activity against Chymotrypsinogen from Thermus flavus
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 329.36, ALogP 5.68, HBA 4, HBD 1, PSA 54.96, QED 0.49
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)c1ccc(C#N)cc1)CC2
InChIKey: BJBKMILMAFQOJV-NRFANRHFSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 502.59, ALogP 4.75, HBA 7, HBD 1, PSA 97.65, QED 0.49
Compound (SMILES): COc1cccc(-c2nc(N)c(CN)c(-c3ccc(Cl)cc3Cl)n2)c1
InChIKey: UAOJUAJKBKUTQI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against Dipeptidylpeptidase IV mediated cleavage of Ala-Pro-7-amido-4-tri-fluoromethylcoumarin in a fluorogenic assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 375.26, ALogP 4.17, HBA 5, HBD 2, PSA 87.05, QED 0.71
Compound (SMILES): O=C(CC1Sc2ccccc2N(Cc2ccccc2)C1=O)NO
InChIKey: BJVCSADEVXYVAH-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus Mu50
UniProt: P68825
Assay: Inhibitory activity towards Ni-peptide deformylase of Staphylococcus aureus
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 328.39, ALogP 2.59, HBA 4, HBD 2, PSA 69.64, QED 0.67
Compound (SMILES): CC(C)CCCN1C(=O)C(CC(=O)NO)Sc2ccccc21
InChIKey: JRVGHEGQBXYFBY-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus Mu50
UniProt: P68825
Assay: Inhibitory activity towards Ni-peptide deformylase of Staphylococcus aureus
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 322.43, ALogP 2.83, HBA 4, HBD 2, PSA 69.64, QED 0.62
Compound (SMILES): COc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)O)N(C(=O)C(c1ccccc1)c1ccccc1)C2
InChIKey: GHBCIXGRCZIPNQ-MHZLTWQESA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity to type-2 angiotensin-2 receptor (unknown origin)
Measurement: Ki = 39.5 nM (pChEMBL 7.400000095367432)
Descriptors: MW 507.59, ALogP 5.44, HBA 4, HBD 1, PSA 76.07, QED 0.34
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NCc1ccc(F)cc1)CC2
InChIKey: FAAULQKFYXONRY-NRFANRHFSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 481.59, ALogP 5.38, HBA 6, HBD 1, PSA 56.79, QED 0.46
Compound (SMILES): O=C(O)[C@@H]1Cc2cc(-c3ccccc3)ccc2CN1C(=O)C(c1ccccc1)c1ccccc1
InChIKey: QUEDIBYBBUOWGZ-MHZLTWQESA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity of compound was measured against angiotensin II (AT2) receptor
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 447.53, ALogP 5.52, HBA 2, HBD 1, PSA 57.61, QED 0.44
Compound (SMILES): CCCCCC(=O)NCCc1cccc2ccc(OC)cc12
InChIKey: XGXFTHBMSWQXBD-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 299.41, ALogP 4.09, HBA 2, HBD 1, PSA 38.33, QED 0.75
Compound (SMILES): O=C(O)CNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)C[C@H](COc1ccccc1)C(=O)O
InChIKey: CXWNRJVOFAKQLW-DHIUTWEWSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of neutral endopeptidase from rat kidney.
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 461.51, ALogP 3.88, HBA 4, HBD 3, PSA 112.93, QED 0.38
Compound (SMILES): COc1ccc(OCc2ccc(C(=O)O)cc2)cc1Cc1cnc(N)nc1N
InChIKey: LQSJMSFERWVWGU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Dihydrohydrofolate reductase(DHFR) of Pneumocystis carinii
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 380.4, ALogP 2.52, HBA 7, HBD 3, PSA 133.58, QED 0.57
Compound (SMILES): NCc1c(N)nc(-c2ccc(F)c(F)c2)nc1-c1ccc(Cl)cc1Cl
InChIKey: RSTRFELFAGTRRB-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against Dipeptidylpeptidase IV mediated cleavage of Ala-Pro-7-amido-4-tri-fluoromethylcoumarin in a fluorogenic assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 381.21, ALogP 4.44, HBA 4, HBD 2, PSA 77.82, QED 0.7
Compound (SMILES): NCc1c(N)nc(-c2ccc(F)cc2)nc1-c1ccc(Cl)cc1Cl
InChIKey: OVTWFYBUKKHDFE-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against Dipeptidylpeptidase IV mediated cleavage of Ala-Pro-7-amido-4-tri-fluoromethylcoumarin in a fluorogenic assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 363.22, ALogP 4.3, HBA 4, HBD 2, PSA 77.82, QED 0.73
Compound (SMILES): O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(F)cc2N1
InChIKey: UATKEUZQSUHYAC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]NPA from rat brain Dopamine receptor D2
Measurement: Ki = 4.169 nM (pChEMBL 8.380000114440918)
Descriptors: MW 396.49, ALogP 3.29, HBA 5, HBD 1, PSA 48.47, QED 0.74
Compound (SMILES): CC1(C)C(=O)Nc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21
InChIKey: XAQMBDNBRBOPIO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]NPA from rat brain Dopamine receptor D2
Measurement: Ki = 3.09 nM (pChEMBL 8.510000228881836)
Descriptors: MW 406.56, ALogP 3.89, HBA 5, HBD 1, PSA 48.47, QED 0.71
Compound (SMILES): CCN1C(=O)Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)ccc21
InChIKey: UDHCGLWDZIOGOU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]NPA from rat brain Dopamine receptor D2
Measurement: Ki = 2.951 nM (pChEMBL 8.529999732971191)
Descriptors: MW 406.56, ALogP 3.57, HBA 5, HBD 0, PSA 39.68, QED 0.65
Compound (SMILES): COC(=O)c1ccc(C(O)c2cccc(/C(C#N)=C(\N)Sc3ccccc3N)c2)cc1
InChIKey: HRULFQZHAPPUHJ-FCDQGJHFSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory potency against mitogen activated protein kinase kinase 1
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 431.52, ALogP 4.08, HBA 7, HBD 3, PSA 122.36, QED 0.23
Compound (SMILES): O=C(CC1Sc2ccccc2NC1=O)NO
InChIKey: UKDWCJNGBPZOBU-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus Mu50
UniProt: P68825
Assay: Inhibitory activity towards Ni-peptide deformylase of Staphylococcus aureus
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 238.27, ALogP 0.99, HBA 4, HBD 3, PSA 78.43, QED 0.53
Compound (SMILES): CCCCCCC(=O)NCCc1cccc2ccc(OC)cc12
InChIKey: GGUICPRYMICIBA-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 313.44, ALogP 4.48, HBA 2, HBD 1, PSA 38.33, QED 0.69
Compound (SMILES): COc1ccc2cccc(CCNC(=O)C(C)C)c2c1
InChIKey: KAKIYDSAWRUMNQ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 271.36, ALogP 3.16, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): CCCCCCCCCC(=O)N[C@H](CN1CCOCC1)[C@H](O)c1ccccc1
InChIKey: UYNCFCUHRNOSCN-FYYLOGMGSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 390.57, ALogP 3.68, HBA 4, HBD 2, PSA 61.8, QED 0.5
Compound (SMILES): COc1ccc(OCc2cccc(C(=O)O)c2)cc1Cc1cnc(N)nc1N
InChIKey: JQUDVRQNCIBTMP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Dihydrohydrofolate reductase(DHFR) of Pneumocystis carinii
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 380.4, ALogP 2.52, HBA 7, HBD 3, PSA 133.58, QED 0.57
Compound (SMILES): NCc1c(N)nc(-c2ccccc2)nc1-c1ccc2c(c1)OCO2
InChIKey: HZKGSMYOOFRCTE-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against Dipeptidylpeptidase IV mediated cleavage of Ala-Pro-7-amido-4-tri-fluoromethylcoumarin in a fluorogenic assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 320.35, ALogP 2.58, HBA 6, HBD 2, PSA 96.28, QED 0.77
Compound (SMILES): NCc1c(N)nc(-c2cccc(C(F)(F)F)c2)nc1-c1ccc(Cl)cc1Cl
InChIKey: HCOLDJWQZBLQES-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against Dipeptidylpeptidase IV mediated cleavage of Ala-Pro-7-amido-4-tri-fluoromethylcoumarin in a fluorogenic assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 413.23, ALogP 5.18, HBA 4, HBD 2, PSA 77.82, QED 0.62
Compound (SMILES): N#C/C(=C(/N)Sc1ccccc1N)c1cccc(C(O)c2ccc(-c3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)cc2)c1
InChIKey: SUGXAUZWFSFNCE-CHJNDSEFSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory potency against mitogen activated protein kinase kinase 1
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 683.84, ALogP 7.79, HBA 9, HBD 3, PSA 139.66, QED 0.06
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(Nc3cc(CN4CCCC4)c(O)c(CN4CCCC4)c3)c2n1
InChIKey: DJUFPMUQJKWIJB-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 518.06, ALogP 6.09, HBA 7, HBD 2, PSA 73.75, QED 0.23
Compound (SMILES): COc1ccccc1S/C(N)=C(\C#N)c1cccc(C(O)c2ccc(C#N)cc2)c1
InChIKey: BVSPJGSDFFYICB-HIXSDJFHSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory potency against mitogen activated protein kinase kinase 1
Measurement: IC50 = 2081 nM (pChEMBL 5.679999828338623)
Descriptors: MW 413.5, ALogP 4.59, HBA 6, HBD 2, PSA 103.06, QED 0.45
Compound (SMILES): COc1ccc(CCCCC(=O)O)cc1Cc1cnc(N)nc1N
InChIKey: SXJCFBANUYLDDS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Dihydrohydrofolate reductase(DHFR) of Pneumocystis carinii
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 330.39, ALogP 2.04, HBA 6, HBD 3, PSA 124.35, QED 0.63
Compound (SMILES): CC(C)CN1CC(O)(CNC(=O)OC(C)(C)C)C[C@H]1C(=O)NC(C)(C)C
InChIKey: PBNAKWYOQJBHSJ-KTQQKIMGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 proteinase
Measurement: IC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 371.52, ALogP 1.89, HBA 5, HBD 3, PSA 90.9, QED 0.69
Compound (SMILES): CC(C)CN1CC(O)(CNC(=O)OC(C)(C)C)C[C@@H]1C(=O)NC(C)(C)C
InChIKey: PBNAKWYOQJBHSJ-MJTSIZKDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 proteinase
Measurement: IC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 371.52, ALogP 1.89, HBA 5, HBD 3, PSA 90.9, QED 0.69
Compound (SMILES): N#C/C(=C(/N)Sc1ccc(N)cc1)c1cccc(Cc2ccccc2)c1
InChIKey: DDSARZDJTFCEAH-QURGRASLSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory potency against mitogen activated protein kinase kinase 1
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 357.48, ALogP 4.8, HBA 4, HBD 2, PSA 75.83, QED 0.39
Compound (SMILES): CCCCC(C[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)Nc1nc(CC(=O)O)cs1)C(=O)O
InChIKey: PKALEKCISCPXJR-FOIFJWKZSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vitro inhibition of Neutral Endopeptidase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 494.61, ALogP 5.52, HBA 5, HBD 3, PSA 116.59, QED 0.29
Compound (SMILES): O=C(O)C(COc1ccccc1)C[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)Nc1nn[nH]n1
InChIKey: LRDSLCWURHWUFE-ZMFCMNQTSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vitro inhibition of Neutral Endopeptidase
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 471.52, ALogP 3.83, HBA 6, HBD 3, PSA 130.09, QED 0.3
Compound (SMILES): Nc1cc(N2CCCCC2)nc(N)[n+]1[O-]
InChIKey: ZFMITUMMTDLWHR-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 209.25, ALogP -0.13, HBA 5, HBD 2, PSA 95.11, QED 0.5
Compound (SMILES): CCCCCCCOc1ccc(OC)c(Cc2cnc(N)nc2N)c1
InChIKey: XASTWVYEZMRCAW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacteria
UniProt: P0ABQ4
Assay: In vitro inhibition of Pneumocystis carinii (Pc) dihydrofolate reductase.
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 344.46, ALogP 3.59, HBA 6, HBD 2, PSA 96.28, QED 0.64
Compound (SMILES): O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIKey: CSTILXPGLBTWAF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at Dopamine receptor D2 in rat corpus striatum by displacing [3H]-spiperone.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 410.43, ALogP 1.58, HBA 8, HBD 0, PSA 112.78, QED 0.29
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)O)ccc2c1
InChIKey: CMWTZPSULFXXJA-VIFPVBQESA-N
Target: Prostaglandin-H2 D-isomerase (SINGLE PROTEIN), Mus musculus
UniProt: O09114
Assay: Concentration required to inhibit 50% activity of prostaglandin synthetase was determined in vitro in mouse brain microsomes
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 230.26, ALogP 3.04, HBA 2, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): O=C(CC1Cc2ccccc2NC1=O)NO
InChIKey: YTUWEPNPDLHRMK-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus Mu50
UniProt: P68825
Assay: Inhibitory activity towards Ni-peptide deformylase of Staphylococcus aureus
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 220.23, ALogP 0.69, HBA 3, HBD 3, PSA 78.43, QED 0.51
Compound (SMILES): O=C(CC1C(=O)Nc2ccccc2S1(=O)=O)NO
InChIKey: WYUVQNDDDSXCFR-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus Mu50
UniProt: P68825
Assay: Inhibitory activity towards Ni-peptide deformylase of Staphylococcus aureus
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 270.27, ALogP -0.32, HBA 5, HBD 3, PSA 112.57, QED 0.5
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc12)NC(=O)C(CC(C)C)NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)O
InChIKey: UDDCVNQAOBQZEZ-XXEUSHBOSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Inhibitory activity against 125 I-labeled ET-1 binding to Endothelin A receptor in porcine aortic smooth muscle membranes.
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 648.64, ALogP 5.1, HBA 4, HBD 5, PSA 143.63, QED 0.21