lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OCC1OCCO1
InChIKey: QYYQYTDIYJRROU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]spiperone binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 371.87, ALogP 1.75, HBA 6, HBD 2, PSA 86.05, QED 0.64
Compound (SMILES): N[C@H](C(=O)O)[C@@H]1C[C@H]1C(=O)O
InChIKey: GZOVEPYOCJWRFC-JJYYJPOSSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Stimulation of [3H]phosphatidylinositol accumulation by rat Metabotropic glutamate receptor 4 co-expressed with Gqi9 protein in HEK 293 cells; Active
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 159.14, ALogP -0.88, HBA 3, HBD 3, PSA 100.62, QED 0.5
Compound (SMILES): CCN1C(=O)N(CC(COc2ccc(-c3ccc(C#N)cc3)cc2)N(O)C=O)C(=O)C1(C)C
InChIKey: XJIQVSMHQQCBEO-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of Matrix metalloprotease-2
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 450.5, ALogP 2.88, HBA 6, HBD 1, PSA 114.18, QED 0.27
Compound (SMILES): COc1ccc2c(C[C@@H]3NC(=O)[C@@H]4CCCN4C3=O)c(CC=C(C)C)[nH]c2c1
InChIKey: XNRPVPHNDQHWLJ-PMACEKPBSA-N
Target: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ45
Assay: Displacement of [3H]rosiglitazone from recombinant human C-terminal His-tagged MitoNEET cytosolic domain (32 to 108 residues) expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 3387 nM (pChEMBL 5.46999979019165)
Descriptors: MW 381.48, ALogP 2.72, HBA 3, HBD 2, PSA 74.43, QED 0.78
Compound (SMILES): CCN1CCCNC(=O)c2cc(Cl)c(N)cc2OCCOCC1
InChIKey: XVYMPLWZBYVRPM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]spiperone binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 341.84, ALogP 1.77, HBA 5, HBD 2, PSA 76.82, QED 0.76
Compound (SMILES): CCN1CCCCCOc2cc(N)c(Cl)cc2C(=O)NCCC1
InChIKey: WHVQUSLAQBLJHI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]spiperone binding
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 339.87, ALogP 2.93, HBA 4, HBD 2, PSA 67.59, QED 0.77
Compound (SMILES): NC(=O)N1c2ccccc2CCc2ccccc21
InChIKey: PHNLCHMJDSSPDQ-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 238.29, ALogP 3, HBA 1, HBD 1, PSA 46.33, QED 0.75
Compound (SMILES): NCCCC(N)C(F)F
InChIKey: PUAMHXQPUKPWSJ-UHFFFAOYSA-N
Target: Ornithine decarboxylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09057
Assay: The apparent dissociation constant for irreversible inhibition of rat liver ornithine decarboxylase (ODC)
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 138.16, ALogP 0.32, HBA 2, HBD 2, PSA 52.04, QED 0.59
Compound (SMILES): NCCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12
InChIKey: IDEHCMNLNCJQST-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 340.88, ALogP 3.29, HBA 3, HBD 2, PSA 72.19, QED 0.72
Compound (SMILES): CCC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2
InChIKey: ZQTVCQIJTREKSP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.49, ALogP 4.83, HBA 4, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OCC(C)O
InChIKey: GATCOSFCYSJURA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]spiperone binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 343.86, ALogP 1.75, HBA 5, HBD 3, PSA 87.82, QED 0.59
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OCC(=O)C(C)C
InChIKey: MSCZCXPVLRFFCL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]spiperone binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 369.89, ALogP 2.6, HBA 5, HBD 2, PSA 84.66, QED 0.62
Compound (SMILES): Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Cc2ccc(NC(=O)CCC(=O)O)cc2)cc1
InChIKey: LRRULOJXKPVOCF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha 2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 477.57, ALogP 4.76, HBA 5, HBD 4, PSA 125.35, QED 0.37
Compound (SMILES): CN1C(=O)N(CC(COc2ccc(-c3cccs3)cc2)N(O)C=O)C(=O)C1(C)C
InChIKey: ZFNITODUSPHELT-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human Matrix metalloprotease-1.
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 417.49, ALogP 2.68, HBA 6, HBD 1, PSA 90.39, QED 0.31
Compound (SMILES): N[C@H](C(=O)O)c1cccc(O)c1
InChIKey: DQLYTFPAEVJTFM-ZETCQYMHSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 167.16, ALogP 0.48, HBA 3, HBD 3, PSA 83.55, QED 0.6
Compound (SMILES): CN1C(=O)N(CC(COc2ccc(-c3ccco3)cc2)N(O)C=O)C(=O)C1(C)C
InChIKey: WCKLNALJHKEBOA-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human Matrix metalloprotease-1.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 401.42, ALogP 2.21, HBA 6, HBD 1, PSA 103.53, QED 0.31
Compound (SMILES): N[C@@H](C[C@H](CCCC(c1ccccc1)c1ccccc1)C(=O)O)C(=O)O
InChIKey: DWLOVDOPFJPWNE-HKUYNNGSSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Antagonist potency against cloned Metabotropic glutamate receptor 2
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 355.43, ALogP 3.49, HBA 3, HBD 3, PSA 100.62, QED 0.61
Compound (SMILES): N[C@@H](C[C@H](CC(c1ccccc1)c1ccccc1)C(=O)O)C(=O)O
InChIKey: LSXSDBGWRLZZIR-RDJZCZTQSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Inhibitory activity against human Metabotropic glutamate receptor 2
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 327.38, ALogP 2.71, HBA 3, HBD 3, PSA 100.62, QED 0.69
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OCc1ccccc1
InChIKey: RNDGARWUQSIOQW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]spiperone binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 375.9, ALogP 3.57, HBA 4, HBD 2, PSA 67.59, QED 0.66
Compound (SMILES): CC(N)(/C=C/CN)C(=O)O
InChIKey: QOIQIPISRJHZOE-NSCUHMNNSA-N
Target: Ornithine decarboxylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09057
Assay: The apparent dissociation constant for irreversible inhibition of rat liver ornithine decarboxylase (ODC)
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 144.17, ALogP -0.7, HBA 3, HBD 3, PSA 89.34, QED 0.46
Compound (SMILES): CC(N)(CCCN)C(=O)O
InChIKey: LNDPCYHWPSQBCA-UHFFFAOYSA-N
Target: Ornithine decarboxylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09057
Assay: The apparent dissociation constant for irreversible inhibition of rat liver ornithine decarboxylase (ODC)
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 146.19, ALogP -0.47, HBA 3, HBD 3, PSA 89.34, QED 0.5
Compound (SMILES): NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@H](Cc2ccc(C(C(=O)O)C(=O)O)cc2)NC(=O)C(=O)O)CCCCC1)C(=O)NCCCc1ccc2ccccc2c1
InChIKey: LAQIGICNBGNGJD-NSOVKSMOSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Growth factor receptor bound protein 2 SH2-domain binding
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 745.79, ALogP 1.13, HBA 8, HBD 8, PSA 271.39, QED 0.06
Compound (SMILES): CC(=O)NC(Cc1ccc(P(=O)(O)O)c(P(=O)(O)O)c1)C(=O)N[C@H]1CCCCc2cc(OCC3CCCCC3)c(C(N)=O)cc21
InChIKey: SPSGYTWOIGAABK-SKCDSABHSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 665.62, ALogP 1.98, HBA 6, HBD 7, PSA 225.58, QED 0.14
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OCCO
InChIKey: JYSBWWBKJZCBFN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]spiperone binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 329.83, ALogP 1.36, HBA 5, HBD 3, PSA 87.82, QED 0.6
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Sc1ccc(F)cc1F)C(=O)CC2
InChIKey: HDUWKQUHMUSICC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of prostaglandin G/H synthase 2 expressed in human osteosarcoma 143 cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 369.41, ALogP 3.62, HBA 4, HBD 1, PSA 63.24, QED 0.89
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Sc1ncccc1Cl)C(=O)CC2
InChIKey: MMEYELFGJMQHKW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of purified recombinant human Prostaglandin G/H synthase 2
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 368.87, ALogP 3.39, HBA 5, HBD 1, PSA 76.13, QED 0.89
Compound (SMILES): N#C/C(=C\c1ccc(O)cc1)c1ccccn1
InChIKey: MYYUZGQPEYHJTC-FMIVXFBMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated MCF-7 human breast tumor cell proliferation
Measurement: IC50 = 71700 nM (pChEMBL 4.139999866485596)
Descriptors: MW 222.25, ALogP 2.85, HBA 3, HBD 1, PSA 56.91, QED 0.79
Compound (SMILES): Cc1cn(C2CC(n3c(=O)c(C)cn(C4CC(N=[N+]=[N-])C(CO)O4)c3=O)C(CO)O2)c(=O)[nH]c1=O
InChIKey: FOSHPJRCRHGLRP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Reverse transcriptase activity was measured in the culture supernatant, concentration that reduces by 50% the HIV produced in the supernatant.
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 491.46, ALogP -1.04, HBA 12, HBD 3, PSA 206.54, QED 0.26
Compound (SMILES): COC(=O)[C@H]1C(c2ccc(I)cc2)C[C@H]2CCC1N2CCF
InChIKey: CCWXJQJFBKJFEZ-LMPOIIKSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporters in rat brain tissue.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 417.26, ALogP 3.37, HBA 3, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): CN(C)CC#CCN1CCCC1=O
InChIKey: VFCXPAQOWQSKLL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity at [3H]QNB radiolabeled muscarinic M2 receptor in rat cortex.
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 180.25, ALogP 0.17, HBA 2, HBD 0, PSA 23.55, QED 0.57
Compound (SMILES): CCN(CC)CCN1CCOc2cc(N)c(Cl)cc2C1=O
InChIKey: IDDVJDBMBMGEBI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]spiperone binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 311.81, ALogP 2.1, HBA 4, HBD 1, PSA 58.8, QED 0.85
Compound (SMILES): CCN(CC)CCN1C(=O)c2cc(Cl)c(N)cc2OC(C)=C1C
InChIKey: NGKKXOWMANWJNE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]spiperone binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 337.85, ALogP 3.35, HBA 4, HBD 1, PSA 58.8, QED 0.84
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OCC1(C)CO1
InChIKey: TWSQEZGWEOFJBS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]spiperone binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 355.87, ALogP 2.16, HBA 5, HBD 2, PSA 80.12, QED 0.52
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OCC1CO1
InChIKey: UQNHXFUKDOKREV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]spiperone binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 341.84, ALogP 1.77, HBA 5, HBD 2, PSA 80.12, QED 0.53
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)O[C@@H]1CN2CCC1CC2
InChIKey: HBNLYLTXNASDDE-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity against 5-hydroxytryptamine 4 receptor using [3H]GR-113808 as radioligand in rat striatum
Measurement: Ki = 91.4 nM (pChEMBL 7.039999961853027)
Descriptors: MW 310.78, ALogP 2.18, HBA 5, HBD 1, PSA 64.79, QED 0.68
Compound (SMILES): Cc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)n(CCN=[N+]=[N-])c1=O
InChIKey: BIVQIHPFGPURSI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Reverse transcriptase activity was measured in the culture supernatant, concentration that reduces by 50% the HIV produced in the supernatant.
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 336.31, ALogP 0.59, HBA 8, HBD 1, PSA 170.98, QED 0.45
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Sc1nccs1)C(=O)CC2
InChIKey: DXXOQPYKXLLPNU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of purified recombinant human Prostaglandin G/H synthase 2
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 340.45, ALogP 2.79, HBA 6, HBD 1, PSA 76.13, QED 0.93
Compound (SMILES): C=Cc1ccc(-c2ccc(OCC(CN3C(=O)N(C)C(C)(C)C3=O)N(O)C=O)cc2)cc1
InChIKey: XCGVYWMKRYFDJR-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human Matrix metalloprotease-1.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.5, ALogP 3.26, HBA 5, HBD 1, PSA 90.39, QED 0.28
Compound (SMILES): Cc1nc(Sc2cc3c(cc2NS(C)(=O)=O)CCC3=O)sc1C
InChIKey: PNSZRMPAQOOLTF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of purified recombinant human Prostaglandin G/H synthase 2
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 368.51, ALogP 3.41, HBA 6, HBD 1, PSA 76.13, QED 0.89
Compound (SMILES): CCCOc1cc(N)c(Cl)cc1C(=O)NCCN(CC)CC
InChIKey: CSJPRGDPEWTNSB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]spiperone binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 327.86, ALogP 2.78, HBA 4, HBD 2, PSA 67.59, QED 0.68
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)c(-c2ccc(Cl)c(Cl)c2)n1)c1ccc(C#N)cc1
InChIKey: OFHZJNIDVREURX-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibition of transfer of [3H]FPP to biotin K-ras peptide (KKSKTKCVIM) catalyzed by bovine GGTase-I
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 474.35, ALogP 5.84, HBA 6, HBD 0, PSA 87.52, QED 0.35
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC/C(C)=N/OC
InChIKey: GHRFSBVRHNZRAR-CIAFOILYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]spiperone binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 370.88, ALogP 2.39, HBA 6, HBD 2, PSA 89.18, QED 0.37
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(C[N+](C)(C)C4CCOCC4)cc2)CCC3)cc1.[Cl-]
InChIKey: VDALIBWXVQVFGZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2 (unknown origin) assessed as inhibition constant
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 495.69, ALogP 6.78, HBA 2, HBD 1, PSA 38.33, QED 0.38
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OCCC1(C)OCCO1
InChIKey: TUTPPMHJBJNTKW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]spiperone binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 399.92, ALogP 2.53, HBA 6, HBD 2, PSA 86.05, QED 0.59
Compound (SMILES): COc1cc(NC(C)CCCN)c2ncccc2c1.O=P(O)(O)O.O=P(O)(O)O
InChIKey: GJOHLWZHWQUKAU-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Cell-based Gene Reporter Secondary Assay to Characterize qHTS Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) [Related pubchem assays: 1469 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 259.35, ALogP 2.78, HBA 4, HBD 2, PSA 60.17, QED 0.84
Compound (SMILES): Clc1ccc2c(c1)N(N1CCC1)c1ccccc1S2
InChIKey: JLPKIJOINPNRQT-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against recombinant Trypanosoma cruzi (Trypanosoma cruzi) Trypanothione reductase
Measurement: IC50 = 80800 nM (pChEMBL 4.090000152587891)
Descriptors: MW 288.8, ALogP 4.56, HBA 3, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC(C)/C(C)=N/O
InChIKey: JMVSHMRQZDRTCY-SRZZPIQSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]spiperone binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 370.88, ALogP 2.61, HBA 6, HBD 3, PSA 100.18, QED 0.27
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC/C(C)=N/O
InChIKey: KSYXXJYPWDJWFA-RGVLZGJSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]spiperone binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 356.85, ALogP 2.22, HBA 6, HBD 3, PSA 100.18, QED 0.27
Compound (SMILES): CC(=O)c1ccc2c(c1)N(C(C)=O)c1cc(C(C)=O)ccc1S2
InChIKey: LCTKWBLRAXZSTB-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against recombinant Trypanosoma cruzi (Trypanosoma cruzi) Trypanothione reductase
Measurement: IC50 = 49100 nM (pChEMBL 4.309999942779541)
Descriptors: MW 325.39, ALogP 4.24, HBA 4, HBD 0, PSA 54.45, QED 0.77
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OCC(=O)c1cccs1
InChIKey: JGLQBRNLEHOENY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]spiperone binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 409.94, ALogP 3.32, HBA 6, HBD 2, PSA 84.66, QED 0.46
Compound (SMILES): O=C(CC1CNCCN1c1cc(Cl)nc(-n2ccnc2)n1)NCc1ccc2c(c1)OCO2
InChIKey: QYLNRQYDJBVTSP-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against the partially purified human Inducible nitric oxide synthase
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 455.91, ALogP 1.53, HBA 9, HBD 2, PSA 106.43, QED 0.54
Compound (SMILES): Cn1c(C2=NCCN2)cc2ccccc21
InChIKey: LOFCLFKSYRAAFZ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from alpha2-AR in human brain frontal cortex incubated for 30 mins by liquid scintillation spectrometry
Measurement: Ki = 42657.95 nM (pChEMBL 4.369999885559082)
Descriptors: MW 199.26, ALogP 1.53, HBA 3, HBD 1, PSA 29.32, QED 0.74
Compound (SMILES): O=C(NC[C@@H]1Cc2ccccc2CN1C(=S)NC[C@H]1CCCN1Cc1ccccc1)Nc1ccccc1
InChIKey: WAGLEYZONOCKDK-IZLXSDGUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for mu opioid receptor
Measurement: Ki = 31.1 nM (pChEMBL 7.510000228881836)
Descriptors: MW 513.71, ALogP 4.77, HBA 3, HBD 3, PSA 59.64, QED 0.4
Compound (SMILES): CC1CN(c2ccc3cc([N+](=O)[O-])ccc3n2)CCN1
InChIKey: WIRIBEHWECMIRC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro radioligand [3H]-paroxetine from rat cortical Serotonin transporter
Measurement: Ki = 4.56 nM (pChEMBL 8.34000015258789)
Descriptors: MW 272.31, ALogP 1.94, HBA 5, HBD 1, PSA 71.3, QED 0.67
Compound (SMILES): CNCCN(C)c1ccc2cc([N+](=O)[O-])ccc2n1
InChIKey: IKJNHQAZMRXNES-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]citalopram binding to Serotonin transporter of rat cerebral cortex
Measurement: Ki = 8.43 nM (pChEMBL 8.069999694824219)
Descriptors: MW 260.3, ALogP 1.8, HBA 5, HBD 1, PSA 71.3, QED 0.66
Compound (SMILES): NCCNc1ccc2cc([N+](=O)[O-])ccc2n1
InChIKey: ULJORSRDDXAXJZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]citalopram binding to Serotonin transporter of rat cerebral cortex
Measurement: Ki = 164.3 nM (pChEMBL 6.78000020980835)
Descriptors: MW 232.24, ALogP 1.51, HBA 5, HBD 2, PSA 94.08, QED 0.62
Compound (SMILES): CC(C)(C)CC(C)(C)c1ccc(OCCO)cc1
InChIKey: JYCQQPHGFMYQCF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 250.38, ALogP 3.77, HBA 2, HBD 1, PSA 29.46, QED 0.86
Compound (SMILES): COc1ccc2cc(S(=O)(=O)NN(Cc3cccc(C(=N)N)c3)C(=O)N3CCC(C)CC3)ccc2c1
InChIKey: MLPZODWGMLCMIG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human alpha-thrombin
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 509.63, ALogP 3.68, HBA 5, HBD 3, PSA 128.82, QED 0.25
Compound (SMILES): N/C(=N\O)c1ccc(CN(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1
InChIKey: SAIGVFQIHXWUBA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human alpha-thrombin
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 481.58, ALogP 3.24, HBA 5, HBD 3, PSA 128.33, QED 0.22
Compound (SMILES): c1ccc(CN2CCC3(CCc4ccccc4O3)CC2)cc1
InChIKey: CRKWADRIYCMTBU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Compound was tested for its binding affinity towards sigma 1 receptor using [3H](+)-pentazocine from guinea pig brain
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 293.41, ALogP 4.05, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): S=C=Nc1cccc(C2(N3CCCCC3)CCCCC2)c1
InChIKey: FGSGBQAQSPSRJK-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Compound was tested for its binding affinity towards PCP receptor using [3H](+)-NANM in the presence of 5 uM haloperidol from rat brain
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 300.47, ALogP 5.07, HBA 3, HBD 0, PSA 15.6, QED 0.57
Compound (SMILES): NC/C=C/C(N)C(F)F
InChIKey: YDQOVIJUFXPMAW-OWOJBTEDSA-N
Target: Ornithine decarboxylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09057
Assay: The apparent dissociation constant for irreversible inhibition of rat liver ornithine decarboxylase (ODC)
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 136.15, ALogP 0.09, HBA 2, HBD 2, PSA 52.04, QED 0.54
Compound (SMILES): CC(=O)N(O)CCOc1ccc(-c2ccc(C#N)cc2)cc1
InChIKey: ZOQRCAUTYNYRRI-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of Matrix metalloprotease-2
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 296.33, ALogP 2.84, HBA 4, HBD 1, PSA 73.56, QED 0.68
Compound (SMILES): CC1(C)CNc2c(cc(CCNC(N)=O)cc2S(=O)(=O)N[C@@H](Cc2nc3ccccc3s2)C(=O)N2CCC(CCF)CC2)C1
InChIKey: WFHBDDZOGWJFGY-DEOSSOPVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Evaluated for the binding affinity against thrombin
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 644.84, ALogP 3.99, HBA 7, HBD 4, PSA 146.52, QED 0.25
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1COP(=O)(c1ccccc1)c1ccccc1
InChIKey: QQVOJMMJOFOZMN-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against Human leukocyte elastase was determined
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 413.39, ALogP 2.73, HBA 5, HBD 0, PSA 80.75, QED 0.6
Compound (SMILES): CC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCc2ccccc2)C(=O)N2CCC(CCO)CC2)C1
InChIKey: WGSDGZJCHWLYNG-JWIMYKKASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for its inhibitory activity against Thrombin
Measurement: Ki = 47300 nM (pChEMBL 4.329999923706055)
Descriptors: MW 499.68, ALogP 3.19, HBA 5, HBD 3, PSA 98.74, QED 0.49
Compound (SMILES): CN1CCN(c2nc3ccccc3c(-c3ccccc3)c2COC(=O)c2ccccc2)CC1
InChIKey: XCIRQPUTPHXDOS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor of rat hippocampus tissue.
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 437.54, ALogP 5.01, HBA 5, HBD 0, PSA 45.67, QED 0.41
Compound (SMILES): O=C(O)[C@@H]1C[C@@H](C(=O)O)N1
InChIKey: JMVIGOFRIJJUAW-HRFVKAFMSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 145.11, ALogP -1.11, HBA 3, HBD 3, PSA 86.63, QED 0.46
Compound (SMILES): C=C(C)C1CNC(C(=O)O)C1CC(=O)O
InChIKey: VLSMHEGGTFMBBZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 213.23, ALogP 0.33, HBA 3, HBD 3, PSA 86.63, QED 0.59
Compound (SMILES): CN1CCN(c2ccc3ccccc3n2)CC1
InChIKey: HOMWNUXPSJQSSU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist potency against human H3 receptor in GTPgamma-S-Assay
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 227.31, ALogP 1.99, HBA 3, HBD 0, PSA 19.37, QED 0.74
Compound (SMILES): CN1CCN(c2nc3ccccc3c(-c3ccccc3)c2CCOC2CCCO2)CC1
InChIKey: BALBTHVJTPFUOX-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Inhibition of [3H]granisetron binding to 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 417.55, ALogP 4.35, HBA 5, HBD 0, PSA 37.83, QED 0.6
Compound (SMILES): CN1CCN(c2nc3ccccc3c(-c3ccccc3)c2CO)CC1
InChIKey: GQADNNZAPLRKMD-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Inhibition of [3H]granisetron binding to 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 333.43, ALogP 3.15, HBA 4, HBD 1, PSA 39.6, QED 0.8
Compound (SMILES): CCSC1CN(c2ccccc2)NC1=O
InChIKey: BTZDVGBLKNIPKM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of rat 5-Lipoxygenase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 222.31, ALogP 1.66, HBA 3, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): COCCC1CN(c2ccc(O)cc2)NC1=O
InChIKey: FWYBLFKATYULQX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of rat 5-Lipoxygenase
Measurement: IC50 = 5130 nM (pChEMBL 5.289999961853027)
Descriptors: MW 236.27, ALogP 0.9, HBA 4, HBD 2, PSA 61.8, QED 0.81
Compound (SMILES): O=C1c2ccccc2CCC12CCN(Cc1ccccc1)CC2
InChIKey: PZWPPSAANHYITK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Compound was tested for its binding affinity towards sigma 1 receptor using [3H](+)-pentazocine from guinea pig brain
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 305.42, ALogP 4.1, HBA 2, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): COCCC1CN(c2ccc(OCc3ccccc3)cc2)NC1=O
InChIKey: UTGKKNBBXBQIRG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of rat 5-Lipoxygenase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 326.4, ALogP 2.77, HBA 4, HBD 1, PSA 50.8, QED 0.85
Compound (SMILES): COCCC1CN(c2ccc(C)cc2)NC1=O
InChIKey: WQMZCPFWOLEXFX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of rat 5-Lipoxygenase
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 234.3, ALogP 1.5, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): N#Cc1ccc(-c2ccc(OCCC(=O)NO)cc2)cc1
InChIKey: XZWFHJUEAVOHHG-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of Matrix metalloprotease-2
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 282.3, ALogP 2.5, HBA 4, HBD 2, PSA 82.35, QED 0.65
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1)c1ccc(C#N)c(-c2cccc3ccccc23)c1
InChIKey: ZBRVJLSHNVWEKS-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of [3H]FPP transfer to biotin K-ras peptide (KKSKTKCVIM) by bovine FTase
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 454.53, ALogP 6.29, HBA 5, HBD 0, PSA 74.63, QED 0.3
Compound (SMILES): CC=C=CCN(C)C
InChIKey: IUZPNQIHEXSIHB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: In vitro inhibition of bovine monoamine oxidase B.
Measurement: Ki = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 111.19, ALogP 1.28, HBA 1, HBD 0, PSA 3.24, QED 0.49
Compound (SMILES): CN1CCN(c2nc3ccccc3c3c2ccc2ccccc23)CC1
InChIKey: ASUOWQNSLNMXFU-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Inhibition of [3H]granisetron binding to 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 327.43, ALogP 4.29, HBA 3, HBD 0, PSA 19.37, QED 0.49
Compound (SMILES): c1cc2c(cc1[C@H]1OC[C@H]3[C@@H]1CO[C@H]3c1ccc3c(c1)OCO3)OCO2
InChIKey: PEYUIKBAABKQKQ-WZBLMQSHSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 354.36, ALogP 3.22, HBA 6, HBD 0, PSA 55.38, QED 0.83
Compound (SMILES): COC(=O)/C=C/C=C/c1ccc2c(c1)OCO2
InChIKey: VOZJBFJHMHRLDN-ZUVMSYQZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Mus musculus
UniProt: Q64133
Assay: Inhibition of mouse brain MAOA
Measurement: Ki = 27100 nM (pChEMBL 4.570000171661377)
Descriptors: MW 232.24, ALogP 2.16, HBA 4, HBD 0, PSA 44.76, QED 0.45
Compound (SMILES): CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1ccc(F)c(Cl)c1)[C@@H](O)C(C)(C)O2
InChIKey: XLIIRNOPGJTBJD-ZWKOTPCHSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28565
Assay: Binding affinity to 5-hydroxytryptamine 1D receptor in the rat forebrain by [3H]- SB-204269 displacement.
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 391.83, ALogP 3.68, HBA 4, HBD 2, PSA 75.63, QED 0.78
Compound (SMILES): Cn1cncc1C(OCc1cc(C#N)ncc1-c1cccc(Cl)c1)c1ccc(C#N)cc1
InChIKey: HKVTXPJKYGMKNK-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibition of transfer of [3H]FPP to biotin K-ras peptide (KKSKTKCVIM) catalyzed by bovine GGTase-I
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 439.91, ALogP 5.19, HBA 6, HBD 0, PSA 87.52, QED 0.41
Compound (SMILES): COc1cc(O)ccc1CN1CCC[C@@H]1C/N=C(\S)N1Cc2ccccc2C[C@H]1CNC(=O)Nc1ccccc1
InChIKey: XRVWCDCCYFTKBD-SXOMAYOGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for mu opioid receptor
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 559.74, ALogP 4.9, HBA 5, HBD 4, PSA 89.43, QED 0.18
Compound (SMILES): COCCC1CN(c2ccc(OC)cc2)NC1=O
InChIKey: RBSCJQFNIFTNEE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of rat 5-Lipoxygenase
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 250.3, ALogP 1.2, HBA 4, HBD 1, PSA 50.8, QED 0.85
Compound (SMILES): I.Nc1nc2c(s1)Cc1c(OC(=O)C3CCCC3)cccc1-2
InChIKey: ZJRJCMJLGPEOHI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Effective concentration against Adenosine A1 receptor
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 300.38, ALogP 3.39, HBA 5, HBD 1, PSA 65.21, QED 0.58
Compound (SMILES): N=C(N)NCCCNC(=O)[C@H]1CCC(=O)N2C[C@H](CCC(=O)O)[C@H]2C1
InChIKey: SEOIFQJAALNJAH-SDDRHHMPSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of fibronectin (GST-3Fn8-11) binding to recombinant soluble mini integrin alpha5-beta1
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 353.42, ALogP -0.53, HBA 4, HBD 5, PSA 148.61, QED 0.22
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H]1CC(=O)N([C@@H](Cc2ccccc2)C(N)=O)C1
InChIKey: DLSGEHHLDRSCSF-YIGNSWQJSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Concentration that inhibited 50% of specific binding of [125I]Bolton-Hunter CCK-8 binding in guinea pig pancreas
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 794.95, ALogP 4.2, HBA 7, HBD 7, PSA 216.85, QED 0.08
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2C[C@@H](O)[C@H]3OC(C)(C)O[C@@H]3[C@@H]2C(=O)NO)cc1
InChIKey: RFJSQAZBRWXDMS-QBPKDAKJSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human matrix metalloprotease-1
Measurement: Ki > 850 nM (pChEMBL 6.071000099182129)
Descriptors: MW 440.47, ALogP -0.15, HBA 8, HBD 3, PSA 134.63, QED 0.33
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2C[C@H]3OC(C)(C)O[C@H]3[C@H](O)[C@@H]2C(=O)NO)cc1
InChIKey: CFNLVCZTXBNJGL-QBPKDAKJSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human matrix metalloprotease-1
Measurement: Ki > 850 nM (pChEMBL 6.071000099182129)
Descriptors: MW 440.47, ALogP -0.15, HBA 8, HBD 3, PSA 134.63, QED 0.33
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N1CCC(=O)N(C(Cc2ccccc2)C(N)=O)CC1
InChIKey: NKWNGUVCLYYSSC-OBACSPHBSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Concentration that inhibited 50% of specific binding of [125I]Bolton-Hunter CCK-8 binding in guinea pig pancreas
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 808.98, ALogP 4.55, HBA 7, HBD 6, PSA 208.06, QED 0.09
Compound (SMILES): N#Cc1ccc(-c2ccc(OCCN(O)C=O)cc2)cc1
InChIKey: MJDJFIONJBJENE-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of Matrix metalloprotease-2
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 282.3, ALogP 2.45, HBA 4, HBD 1, PSA 73.56, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1)C(C1CCCCC1)C1CCCCC1
InChIKey: CBEXERXCNKPYLG-AJSMDKCCSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 560.82, ALogP 5.28, HBA 5, HBD 3, PSA 113.76, QED 0.37
Compound (SMILES): COc1cccc(-c2cc(C#N)ccc2COC(c2ccc(C#N)nc2)c2cncn2C)c1
InChIKey: CCEZIQLQUIJUBR-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibition of transfer of [3H]FPP to biotin K-ras peptide (KKSKTKCVIM) catalyzed by bovine GGTase-I
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 435.49, ALogP 4.54, HBA 7, HBD 0, PSA 96.75, QED 0.42
Compound (SMILES): CC1CNc2c(cccc2S(=O)(=O)N[C@@H](Cc2nc3ccccc3o2)C(=O)N2CCC(CCO)CC2)C1
InChIKey: CBZHMZQAEBODOA-YSYXNDDBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for its inhibitory activity against Thrombin
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 526.66, ALogP 2.94, HBA 7, HBD 3, PSA 124.77, QED 0.41
Compound (SMILES): O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1
InChIKey: MXXWOMGUGJBKIW-YPCIICBESA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 with custom peptide substrate
Measurement: IC50 = 1044 nM (pChEMBL 5.980000019073486)
Descriptors: MW 285.34, ALogP 3, HBA 3, HBD 0, PSA 38.77, QED 0.63
Compound (SMILES): O=C(O)c1cc(O)c(O)c(O)c1
InChIKey: LNTHITQWFMADLM-UHFFFAOYSA-N
Target: Autoinducer 2-binding periplasmic protein LuxP (SINGLE PROTEIN), Vibrio harveyi
UniProt: P54300
Assay: Antagonist activity at LuxP receptor in Vibrio harveyi MM32 assessed as inhibition of autoinducer-2-mediated quorum sensing after 3 to 4 hrs
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 170.12, ALogP 0.5, HBA 4, HBD 4, PSA 97.99, QED 0.46
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2C[C@@H](O)[C@@H](O)[C@H](O)[C@@H]2C(=O)NO)cc1
InChIKey: WSWMIGCNSWBCNT-KBUPBQIOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human matrix metalloprotease-1
Measurement: Ki = 128.22 nM (pChEMBL 6.889999866485596)
Descriptors: MW 400.41, ALogP -1.95, HBA 8, HBD 5, PSA 156.63, QED 0.22
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2C[C@H]3OC(C)(C)O[C@H]3[C@H](OC)[C@@H]2C(=O)NO)cc1
InChIKey: NXWFYCXTAINJMY-BRSBDYLESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human matrix metalloprotease-1
Measurement: Ki = 552.4 nM (pChEMBL 6.260000228881836)
Descriptors: MW 454.5, ALogP 0.5, HBA 8, HBD 2, PSA 123.63, QED 0.36
Compound (SMILES): O=C1NN(c2ccccc2)CC1CCO
InChIKey: QHTHBSKOQYBUFF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of rat 5-Lipoxygenase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 206.25, ALogP 0.54, HBA 3, HBD 2, PSA 52.57, QED 0.76
Compound (SMILES): CCCOCC1CN(c2ccccc2)NC1=O
InChIKey: FJRFWQWNXHRVJH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of rat 5-Lipoxygenase
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 234.3, ALogP 1.58, HBA 3, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): CC1(C)CNc2c(cccc2S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCC(CCF)CC2)C1
InChIKey: GEZNEYLXCQEASF-IBGZPJMESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for its inhibitory activity against Thrombin
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 510.68, ALogP 1.98, HBA 5, HBD 4, PSA 142.91, QED 0.22
Compound (SMILES): CN1CCN(c2nc3ccccc3c3c2CSc2ccccc2-3)CC1
InChIKey: HTBGXIVKSXVHMI-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Inhibition of [3H]granisetron binding to 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 347.49, ALogP 4.26, HBA 4, HBD 0, PSA 19.37, QED 0.65
Compound (SMILES): CC(=O)NC(Cc1ccc(C(=O)O)c(C=O)c1)C(=O)N[C@H]1CCCCc2cc(OCC3CCCCC3)c(C(N)=O)cc21
InChIKey: MXUORUPLQRGMFJ-MBMZGMDYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of binding to Src SH2 domain
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 577.68, ALogP 3.89, HBA 6, HBD 4, PSA 164.89, QED 0.23
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1CC(=O)N(C)C(Cc1ccccc1)C(N)=O
InChIKey: YUOFRUJUNGYHSH-TZHBSGMOSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Concentration that inhibited 50% of specific binding of [125I]Bolton-Hunter CCK-8 binding in guinea pig pancreas
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 837.03, ALogP 5.33, HBA 7, HBD 6, PSA 208.06, QED 0.07
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2C[C@@H](O)[C@@H](O)[C@H](OC)[C@@H]2C(=O)NO)cc1
InChIKey: WZZROHGXDJBEMY-KLHDSHLOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human matrix metalloprotease-1
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 414.44, ALogP -1.3, HBA 8, HBD 4, PSA 145.63, QED 0.26
Compound (SMILES): COCCC1CN(c2ccc(Cl)cc2)NC1=O
InChIKey: YTDFAGFROZMYPO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of rat 5-Lipoxygenase
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 254.72, ALogP 1.84, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): COCCC1CN(c2cccc(C(F)(F)F)c2)NC1=O
InChIKey: OUIRDHBSZGTKMA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of rat 5-Lipoxygenase
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 288.27, ALogP 2.21, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): O=C(O)[C@@H]1C[C@H](C(=O)O)N1
InChIKey: JMVIGOFRIJJUAW-WSOKHJQSSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 145.11, ALogP -1.11, HBA 3, HBD 3, PSA 86.63, QED 0.46
Compound (SMILES): O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2c(c1)CNC(CF)C2
InChIKey: ZVBJVGBGWLUEOH-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibitory constant against human phenylethanolamine N-methyl-transferase over-expressed in Escherichia coli
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 354.83, ALogP 3.12, HBA 3, HBD 2, PSA 58.2, QED 0.89
Compound (SMILES): CCOP(=O)(OCC)OCN1C(=O)c2ccccc2S1(=O)=O
InChIKey: PEIDQIXMQRLFHH-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against Human leukocyte elastase was determined
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 349.3, ALogP 1.99, HBA 7, HBD 0, PSA 99.21, QED 0.69
Compound (SMILES): CCOCC1CN(c2ccccc2)NC1=O
InChIKey: FWXGURVWVXWYNJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of rat 5-Lipoxygenase
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 220.27, ALogP 1.19, HBA 3, HBD 1, PSA 41.57, QED 0.83
Compound (SMILES): CC1(C)CNc2c(cc(C(=O)O)cc2S(=O)(=O)N[C@@H](Cc2nc3ccccc3s2)C(=O)N2CCC(CCF)CC2)C1
InChIKey: WFTRMXRCPUWJDO-QFIPXVFZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Evaluated for the binding affinity against thrombin
Measurement: Ki = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 602.75, ALogP 4.48, HBA 7, HBD 3, PSA 128.7, QED 0.33
Compound (SMILES): CCOC(=O)c1cc2c(c(S(=O)(=O)N[C@@H](Cc3nc4ccccc4s3)C(=O)N3CCC(CCF)CC3)c1)NCC(C)(C)C2
InChIKey: ATXWYBHXYMMUAR-DEOSSOPVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Evaluated for the binding affinity against thrombin
Measurement: Ki = 723 nM (pChEMBL 6.139999866485596)
Descriptors: MW 630.81, ALogP 4.96, HBA 8, HBD 2, PSA 117.7, QED 0.3
Compound (SMILES): CO[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O
InChIKey: IXDUVZSLQPFQQK-OOZYFLPDSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Inhibition of HSV-1 Thymidine kinase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 242.23, ALogP -0.9, HBA 6, HBD 2, PSA 93.55, QED 0.7
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: YOKBGCTZYPOSQM-HPSWDUTRSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity against the C5a receptor
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 896.11, ALogP 1.32, HBA 8, HBD 9, PSA 275.1, QED 0.07
Compound (SMILES): NCCCC(NC(=O)c1ccc(NCc2ccc3nc(N)nc(O)c3c2Cl)cc1)C(=O)O
InChIKey: FOBMKXTWIQBNJC-UHFFFAOYSA-N
Target: Folylpolyglutamate synthase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q05932
Assay: The apparent Km of compound as a substrate for partially purified mouse liver Folyl-polyglutamate synthase
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 458.91, ALogP 2.1, HBA 8, HBD 6, PSA 176.48, QED 0.28