lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)C1C2CCC(C[C@@H]1c1ccc(F)cc1)N2
InChIKey: HQXXRDHSJOKBAP-DBBXXEFVSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine binding to norepinephrine (NE) transporter
Measurement: IC50 = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 263.31, ALogP 2.22, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): COC(=O)C1C2CCC(C[C@@H]1c1ccc(Cl)cc1)N2
InChIKey: PRQICMQRAXJOCP-DBBXXEFVSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine binding to norepinephrine (NE) transporter
Measurement: IC50 = 5.45 nM (pChEMBL 8.260000228881836)
Descriptors: MW 279.77, ALogP 2.74, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1
InChIKey: XIURVHNZVLADCM-IUODEOHRSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 28117.1 nM (pChEMBL 4.550000190734863)
Descriptors: MW 396.45, ALogP 0.59, HBA 7, HBD 2, PSA 113.01, QED 0.53
Compound (SMILES): O=C1CN(Cc2ccc(F)cc2)CC[C@H]1CCOC(c1ccccc1)c1ccccc1
InChIKey: OXOCBMINRFJHLS-QFIPXVFZSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity towards norepinephrine transporter in rat striatum using [3H]nisoxetine as radioligand
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 417.52, ALogP 5.41, HBA 3, HBD 0, PSA 29.54, QED 0.49
Compound (SMILES): Fc1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: XNPXCWOQSAQIEL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity at rat serotonin transporter using [125I]RTI-55 displacement.
Measurement: Ki = 902 nM (pChEMBL 6.039999961853027)
Descriptors: MW 403.54, ALogP 6.23, HBA 2, HBD 0, PSA 12.47, QED 0.44
Compound (SMILES): O[C@@H]1CN(Cc2ccc(F)cc2)CC[C@H]1CCOC(c1ccccc1)c1ccccc1
InChIKey: SEGLRXUOVKIQDG-BKMJKUGQSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity towards norepinephrine transporter in rat striatum using [3H]nisoxetine as radioligand
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 419.54, ALogP 5.2, HBA 3, HBD 1, PSA 32.7, QED 0.54
Compound (SMILES): Ic1ccc(OCCCc2c[nH]cn2)cc1
InChIKey: HLDXQIZPYLLWBO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards Histamine H3 receptor on synaptosomes from rat cerebral cortex
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 328.15, ALogP 3.03, HBA 2, HBD 1, PSA 37.91, QED 0.68
Compound (SMILES): OC1CN(Cc2ccc(F)cc2)CC[C@@H]1CCOC(c1ccccc1)c1ccccc1
InChIKey: SEGLRXUOVKIQDG-FPSALIRRSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity towards norepinephrine transporter in rat striatum using [3H]nisoxetine as radioligand
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 419.54, ALogP 5.2, HBA 3, HBD 1, PSA 32.7, QED 0.54
Compound (SMILES): CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C
InChIKey: PQLXHQMOHUQAKB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 407.58, ALogP 5.68, HBA 4, HBD 0, PSA 58.59, QED 0.15
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(C(N)=O)c1
InChIKey: JLCDXYUIYXCSEW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase from Pneumocystis carinii.
Measurement: Ki = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 260.3, ALogP -0.03, HBA 6, HBD 3, PSA 123.09, QED 0.69
Compound (SMILES): CC[N+]1(C/C2=C/CCCCCC2)CCC(NC(=O)C2c3cc(Cl)ccc3Oc3ccc(Cl)cc32)CC1.[I-]
InChIKey: FOAFBMYSXIGAOX-LQGGPMKRSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against [125I]-MIP-1 alpha binding to human CCR1 receptors.
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 528.54, ALogP 7.63, HBA 2, HBD 1, PSA 38.33, QED 0.32
Compound (SMILES): CCCCCCCCCCCCc1cccc(N2C(N)=NC(N)=NC2(C)C)c1
InChIKey: ZDOWVJFTJBBSAO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR)
Measurement: Ki = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 385.6, ALogP 5.34, HBA 5, HBD 2, PSA 80, QED 0.48
Compound (SMILES): CCCCCCCCCc1cccc(N2C(N)=NC(N)=NC2(C)C)c1
InChIKey: OYCWDHDJTHQWFU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR)
Measurement: Ki = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 343.52, ALogP 4.17, HBA 5, HBD 2, PSA 80, QED 0.66
Compound (SMILES): CCc1cccc(N2C(N)=NC(N)=NC2(C)C)c1
InChIKey: MBNBZXNACITBKV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 245.33, ALogP 1.43, HBA 5, HBD 2, PSA 80, QED 0.83
Compound (SMILES): COc1cccc(OCc2cccc(N3C(N)=NC(N)=NC3(C)C)c2)c1
InChIKey: HDNCDAIQTLSPPL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 353.43, ALogP 2.46, HBA 7, HBD 2, PSA 98.46, QED 0.86
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: NUNBRHVOPFWRRG-RCEFDBTISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of mu opioid receptor in guinea pig ileum/longitudinal muscle with myenteric plexus assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 782.9, ALogP -1.27, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3cc(Cl)ccc3c2)n1
InChIKey: ONMGGZXFFLHFSX-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 517.01, ALogP 5.55, HBA 5, HBD 2, PSA 107.08, QED 0.32
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(C(O)c2ccccc2)c1
InChIKey: UFLGFZJGNWQDJQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 323.4, ALogP 1.95, HBA 6, HBD 3, PSA 100.23, QED 0.8
Compound (SMILES): COC(=O)C1C2CCC(C[C@@H]1c1ccccc1)N2
InChIKey: JEZUFWYDKGYUCS-DBBXXEFVSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine binding to norepinephrine (NE) transporter
Measurement: IC50 = 84.5 nM (pChEMBL 7.070000171661377)
Descriptors: MW 245.32, ALogP 2.08, HBA 3, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(COc2cccc(Cl)c2)c1
InChIKey: JEJKECLVSUQMHZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 357.85, ALogP 3.1, HBA 6, HBD 2, PSA 89.23, QED 0.88
Compound (SMILES): CCOc1cccc(N2C(N)=NC(N)=NC2(C)C)c1
InChIKey: LYIAPCQBECZCGT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 261.33, ALogP 1.27, HBA 6, HBD 2, PSA 89.23, QED 0.86
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C3=NCCN3C)cc2F)n(-c2cc3ccccc3cc2F)n1
InChIKey: XBCIKUZXKQMGHW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity of compound against thrombin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.47, ALogP 4.56, HBA 5, HBD 1, PSA 62.52, QED 0.5
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NCCN(C)Cc1ccccc1
InChIKey: VAHDNXLTPLSBHW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity towards Dopamine receptor D2 in rat striatum using [3H]spiperone as radioligand
Measurement: Ki = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 347.85, ALogP 2.79, HBA 4, HBD 2, PSA 67.59, QED 0.76
Compound (SMILES): OB(O)c1ccc(Cl)cc1Cl
InChIKey: QNEGDGPAXKYZHZ-UHFFFAOYSA-N
Target: Subtilisin BL (SINGLE PROTEIN), Bacillus lentus
UniProt: P29599
Assay: Competitive inhibition of Subtilisin BL M222C-mutated enzyme from Bacillus lentus
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 190.82
Compound (SMILES): N=C(N)Nc1ccc(C(=O)O)cc1
InChIKey: SXTSBZBQQRIYCU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by stopped-flow assay
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 179.18, ALogP 0.69, HBA 2, HBD 4, PSA 99.2, QED 0.4
Compound (SMILES): O=C(O)CCn1ccnc1
InChIKey: VSFNAZLYGOOSEY-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3-mediated [3H]GABA uptake expressed in human HEK cells
Measurement: IC50 = 25703.96 nM (pChEMBL 4.590000152587891)
Descriptors: MW 140.14, ALogP 0.36, HBA 3, HBD 1, PSA 55.12, QED 0.66
Compound (SMILES): CN(CC(=O)O)C(=N)N
InChIKey: CVSVTCORWBXHQV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 131.13, ALogP -1.1, HBA 2, HBD 3, PSA 90.41, QED 0.33
Compound (SMILES): OC1CCCCC1N1CCC(c2ccccc2)CC1
InChIKey: YSSBJODGIYRAMI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 259.39, ALogP 3.17, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): CC(C)c1ccc(NC(=O)N(CCc2ccc(SC(C)(C)C(=O)O)cc2)CCc2ccc(-c3ccccc3)cc2)cc1
InChIKey: CMFMDHVGTDZSEU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro transcriptional activation in CV-1 cells expressing human Gal4-PPAR delta ligand binding domain
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 580.79, ALogP 8.75, HBA 3, HBD 2, PSA 69.64, QED 0.16
Compound (SMILES): COc1ccc(C)cc1NC(=O)N(CCc1ccc(SC(C)(C)C(=O)O)cc1)CCc1ccc(-c2ccccc2)cc1
InChIKey: KYTZUDSIEJIRJM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro transcriptional activation in CV-1 cells expressing human Gal4-PPAR delta ligand binding domain
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 582.77, ALogP 7.95, HBA 4, HBD 2, PSA 78.87, QED 0.17
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(N(Cc3ccc4ccc(C(=N)N)cc4c3)S(=O)(=O)CC(=O)O)cc2)CC1
InChIKey: NPBKHEMDWREFJJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against prothrombin
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 537.64, ALogP 3.39, HBA 6, HBD 4, PSA 160.87, QED 0.24
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@@H](C(=O)OCCC2CCN(C(=N)N)CC2)c2ccccc2)c1
InChIKey: PAZBPIOYCPMZGY-HXUWFJFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against thrombin.
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 450.54, ALogP 1.98, HBA 5, HBD 5, PSA 158.38, QED 0.23
Compound (SMILES): CNc1cc(OC)c(C(=O)NC2CCN(Cc3ccccc3)C2C)cc1Cl
InChIKey: KRVOJOCLBAAKSJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to Rattus norvegicus (rat) chimeric dopamine D2 trunk/D2 tail receptor transfected in african green monkey COS7 cells after 1 hr by beta scintillation counting
Measurement: Kd = 0.016 nM (pChEMBL 10.800000190734863)
Descriptors: MW 387.91, ALogP 3.78, HBA 4, HBD 2, PSA 53.6, QED 0.79
Compound (SMILES): CC(C)CCn1c(=O)c2nc(-c3ccc(S(=O)(=O)O)cc3)[nH]c2n(CC(C)C)c1=O
InChIKey: JXMNUSHGVIUZOA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Cavia porcellus
UniProt: P46616
Assay: Antagonism of cyclic [3H]AMP accumulation in guinea pig cerebral cortical slices (elicited by 15 uM 2-chloroadenosine at adenosine A2 receptor)
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 434.52, ALogP 2.5, HBA 7, HBD 2, PSA 127.05, QED 0.55
Compound (SMILES): CC(C)CCn1c(=O)c2nc(-c3ccccc3)[nH]c2n(CC(C)C)c1=O
InChIKey: XNCIQXPNALANLZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Cavia porcellus
UniProt: P46616
Assay: Antagonism of cyclic [3H]AMP accumulation in guinea pig cerebral cortical slices (elicited by 15 uM 2-chloroadenosine at adenosine A2 receptor)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 354.45, ALogP 3.26, HBA 5, HBD 1, PSA 72.68, QED 0.74
Compound (SMILES): COC1(c2cc(F)cc(OCc3ccc4c(ccc(=O)n4C)c3)c2)CCOCC1
InChIKey: SLZBEPLWGGRZAY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 expressed in CHO cells assessed as inhibition of arachidonic acid-stimulated PGE2 production by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.45, ALogP 3.91, HBA 5, HBD 0, PSA 49.69, QED 0.66
Compound (SMILES): CC(C)CCn1c(=O)c2nc[nH]c2n(CC(C)C)c1=O
InChIKey: HRWQHFZQHIUCCC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of 1 nM [3H]- N6-(phenylisopropyl) adenosine binding to Adenosine A1 receptor in rat cerebral cortical membranes
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 278.36, ALogP 1.59, HBA 5, HBD 1, PSA 72.68, QED 0.9
Compound (SMILES): CCCn1c(=O)c2c(ncn2C)n(CCC)c1=O
InChIKey: QVAYTZAGDQIWMB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 250.3, ALogP 0.72, HBA 6, HBD 0, PSA 61.82, QED 0.8
Compound (SMILES): N=C(N)c1cccc(C(=O)NCC(=O)NCC2CCC(CN)CC2)c1
InChIKey: FTSAAOMVOZMPMU-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory concentration against bovine trypsin
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 345.45, ALogP 0.58, HBA 4, HBD 5, PSA 134.09, QED 0.36
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@@H](C(=O)NCC2CCC(CN)CC2)c2ccccc2)c1
InChIKey: REMBPXUMWHBHEX-MYKUNDNFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 421.55, ALogP 2.32, HBA 4, HBD 5, PSA 134.09, QED 0.33
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@@H](C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2)c1
InChIKey: CCNMUIQVMINDIR-HSZRJFAPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against thrombin.
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 475.98, ALogP 3.44, HBA 4, HBD 3, PSA 102.52, QED 0.38
Compound (SMILES): OB(O)c1ccc(Br)cc1
InChIKey: QBLFZIBJXUQVRF-UHFFFAOYSA-N
Target: Subtilisin BL (SINGLE PROTEIN), Bacillus lentus
UniProt: P29599
Assay: Competitive inhibition of Subtilisin BL M222C-mutated enzyme from Bacillus lentus
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 200.83
Compound (SMILES): Cn1c(=O)c2c(nc(-c3ccccc3)n2C)n(C)c1=O
InChIKey: MBYIBRUTNFFDFL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Ability to inhibit binding of [3H]NECA to Adenosine A2A receptor in rat brain striatal membranes
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 270.29, ALogP 0.64, HBA 6, HBD 0, PSA 61.82, QED 0.65
Compound (SMILES): COC1(c2cncs2)CCc2ccc(OCc3ccc4ccccc4c3)cc21
InChIKey: OPSLGEKMOXAZEB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48999
Assay: Inhibition of 5-lipoxygenase from mouse macrophage
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 387.5, ALogP 5.71, HBA 4, HBD 0, PSA 31.35, QED 0.44
Compound (SMILES): Cn1nc2nc(N)n3nc(-c4ccco4)nc3c2c1Nc1ccc(O)cc1
InChIKey: LCVAZAVJTMEJQT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]- DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 362.35, ALogP 2.3, HBA 10, HBD 3, PSA 132.32, QED 0.42
Compound (SMILES): O=C1N(Cc2ccc(CO)cc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc(CO)cc1
InChIKey: XCVGQMUMMDXKCY-WZJLIZBTSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 protease
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 566.7, ALogP 4.05, HBA 5, HBD 4, PSA 104.47, QED 0.23
Compound (SMILES): COCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)N[C@H]2CC[C@H](N3CCN(c4ccccc4C#N)CC3)C2)C(=O)N1
InChIKey: SOUVKJLYRGDDOT-VPYPWEPUSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]HEAT from human Alpha-1D adrenergic receptor stably expressed in HL cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 608.65, ALogP 3.43, HBA 8, HBD 2, PSA 127.24, QED 0.46
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@@H](C(=O)N2CCC(C(=O)c3ccccc3)CC2)c2ccccc2)c1
InChIKey: SEXVRUMCMJFNTJ-XMMPIXPASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor Xa
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 468.56, ALogP 3.56, HBA 4, HBD 3, PSA 116.35, QED 0.28
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C)c(N3CCN(C)CC3)c2)ccc1Br
InChIKey: YYJIQHFSSLTJFB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for human 5-hydroxytryptamine 2A receptor
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 402.34, ALogP 4.07, HBA 3, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)C(C)(C)C)CC1
InChIKey: YNJCAZOZKRWGKA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at cloned human Dopamine receptor D2 expressed in CHO cells, using [125I]iodosulpiride as radioligand
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 347.5, ALogP 2.76, HBA 4, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-n3ccnc3CN(C)C)cc2F)n(-c2ccc3cc(Cl)ccc3c2)n1
InChIKey: LLDFKUNAZJSYRJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 502.98, ALogP 5.63, HBA 6, HBD 1, PSA 67.98, QED 0.33
Compound (SMILES): CN(C)C(=N)c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cc3ccccc3cc2F)c(F)c1
InChIKey: OHAWXGAOPUKZCN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity of compound against thrombin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.43, ALogP 5.46, HBA 4, HBD 2, PSA 74.01, QED 0.23
Compound (SMILES): OB(O)CCc1ccccc1
InChIKey: VPRUMANMDWQMNF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 149.99
Compound (SMILES): COc1ccccc1NC(=O)N(CCCCC1CCCCC1)CCc1ccc(SC(C)(C)C(=O)O)cc1
InChIKey: HTSVLIQAAVXDEU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro transcriptional activation in CV-1 cells expressing human Gal4-PPAR delta ligand binding domain
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 526.74, ALogP 7.48, HBA 4, HBD 2, PSA 78.87, QED 0.21
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3CN(C)C)cc2F)n(-c2cc3ccccc3cc2S(C)(=O)=O)n1
InChIKey: ZSCGTZBZPKJLMG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration of compound was determined against thrombin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 556.66, ALogP 5.86, HBA 6, HBD 1, PSA 84.3, QED 0.27
Compound (SMILES): CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(=O)NC2CCCCC2)cc1)C(=O)O
InChIKey: PKNYXWMTHFMHKD-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 502.77, ALogP 7.28, HBA 3, HBD 2, PSA 69.64, QED 0.23
Compound (SMILES): COc1ccc(NC(=O)N(CCc2ccc(SC(C)(C)C(=O)O)cc2)CCc2ccc(-c3ccccc3)cc2)c(OC)c1
InChIKey: OSXSWKJPLURCCX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro transcriptional activation in CV-1 cells expressing human Gal4-PPAR delta ligand binding domain
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 598.77, ALogP 7.65, HBA 5, HBD 2, PSA 88.1, QED 0.15
Compound (SMILES): CC(C)(Sc1ccc(CCN(CCc2ccc(-c3ccccc3)cc2)C(=O)Nc2cc(Cl)cc(Cl)c2)cc1)C(=O)O
InChIKey: UIEUQFZYZPCSHK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro transcriptional activation in CV-1 cells expressing human Gal4-PPAR delta ligand binding domain
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 607.6, ALogP 8.94, HBA 3, HBD 2, PSA 69.64, QED 0.17
Compound (SMILES): CCCCCCCN(CCc1ccc(SC(C)(C)C(=O)O)cc1)C(=O)Nc1ccc(F)cc1F
InChIKey: KYQNYMXQHLMADB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibitory activity of compound against the binding of human Peroxisome proliferator activated receptor gamma was determined
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 492.63, ALogP 6.97, HBA 3, HBD 2, PSA 69.64, QED 0.23
Compound (SMILES): CCN1CCCC1c1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1
InChIKey: PWMDANRQWZFAPB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 expressed in CHO cells by [125I]iodosulpiride displacement.
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 362.5, ALogP 3.64, HBA 4, HBD 1, PSA 62.4, QED 0.85
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: BHSURCCZOBVHJJ-NWOHMYAQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of electrically evoked contractions in Guinea pig ileum
Measurement: IC50 = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 955.17, ALogP -0.11, HBA 13, HBD 11, PSA 329.92, QED 0.04
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3CN(C)C)cc2F)n(-c2ccc3cc(Cl)ccc3c2)n1
InChIKey: MTGLNKLJXIUNBV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration of compound was determined against thrombin
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 513.02, ALogP 7.11, HBA 4, HBD 1, PSA 50.16, QED 0.26
Compound (SMILES): CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(=O)Nc2cc(Cl)cc(Cl)c2)cc1)C(=O)O
InChIKey: KPQTVIWBNKRVSR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro transcriptional activation in CV-1 cells expressing human Gal4-PPAR delta ligand binding domain
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 565.61, ALogP 8.78, HBA 3, HBD 2, PSA 69.64, QED 0.2
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: COFTYEBEOOYCDC-KTHKGSMISA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [3H-propionyl-K24] from halphaCGRP expressed in human neuroblastoma SK-N-MC cells
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 1196.37
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: SQQZSWBNZZDEAJ-ILJNECBNSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: CGRP1 receptor affinity on human neuroblastoma cells SK-N-MC, which selectively express the human CGRP1 receptor.
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1170.33
Compound (SMILES): CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(=O)Nc2cccc(C#N)c2)cc1)C(=O)O
InChIKey: VETZYZSDTFDNPF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro transcriptional activation in CV-1 cells expressing human Gal4-PPAR delta ligand binding domain
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 521.73, ALogP 7.34, HBA 4, HBD 2, PSA 93.43, QED 0.23
Compound (SMILES): Cc1ccc(NC(=O)N(CCCCC2CCCCC2)CCc2ccc(SC(C)(C)C(=O)O)cc2)cc1[N+](=O)[O-]
InChIKey: LRLDBAWAMQJEFB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro transcriptional activation in CV-1 cells expressing human Gal4-PPAR delta ligand binding domain
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 555.74, ALogP 7.69, HBA 5, HBD 2, PSA 112.78, QED 0.11
Compound (SMILES): Nc1cccc2c1CC(N1CCC(c3ccccc3)CC1)C(O)C2
InChIKey: CELYMPNBUOGKMD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (-)-[3H]pentazocine from sigma 1 receptor in rat cortical membranes after 120 mins
Measurement: Ki = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 322.45, ALogP 2.98, HBA 3, HBD 2, PSA 49.49, QED 0.84
Compound (SMILES): O[C@@H]1CCCC[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: YSSBJODGIYRAMI-IAGOWNOFSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 A123.7 cells after 20 hrs
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 259.39, ALogP 3.17, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): O=[N+]([O-])c1cccc(B(O)O)c1
InChIKey: ZNRGSYUVFVNSAW-UHFFFAOYSA-N
Target: Subtilisin BL (SINGLE PROTEIN), Bacillus lentus
UniProt: P29599
Assay: Competitive inhibition of Subtilisin BL M222C-mutated enzyme from Bacillus lentus
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 166.93
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)n(-c2cc3ccccc3cc2S(C)(=O)=O)n1
InChIKey: FXGWYXPHUQWSQF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration of compound was determined against thrombin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 577.66, ALogP 5.2, HBA 7, HBD 1, PSA 115.2, QED 0.3
Compound (SMILES): Cc1ccc(C(=O)O)cc1
InChIKey: LPNBBFKOUUSUDB-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 = 100 nM (pChEMBL 7)
Descriptors: MW 136.15, ALogP 1.69, HBA 1, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3CN)cc2F)n(-c2cc3ccccc3cc2F)n1
InChIKey: YXSYVMVOVUKREN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration of compound was determined against thrombin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.51, ALogP 5.99, HBA 4, HBD 2, PSA 72.94, QED 0.33
Compound (SMILES): CC(C)(Sc1ccc(CCN(CCc2ccc(-c3ccccc3)cc2)C(=O)NC2CCCCC2)cc1)C(=O)O
InChIKey: YPCVJZIGKJSYKB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro transcriptional activation in CV-1 cells expressing human Gal4-PPAR delta ligand binding domain
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 544.76, ALogP 7.44, HBA 3, HBD 2, PSA 69.64, QED 0.25
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)ccc1OC
InChIKey: UNRHXEPDKXPRTM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.47, ALogP 1.7, HBA 5, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(N3CCOCC3=O)cc2F)n(-c2cc3ccccc3cc2S(C)(=O)=O)n1
InChIKey: DFEVWZOTMIUMOV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration of compound was determined against thrombin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.56, ALogP 3.49, HBA 7, HBD 1, PSA 110.6, QED 0.43
Compound (SMILES): Cc1cc(C)c(NC(=O)N(CCc2ccc(SC(C)(C)C(=O)O)cc2)CCc2ccc(-c3ccccc3)cc2)cc1C
InChIKey: HOGWWJJFMIOPET-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro transcriptional activation in CV-1 cells expressing human Gal4-PPAR delta ligand binding domain
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 580.79, ALogP 8.55, HBA 3, HBD 2, PSA 69.64, QED 0.17
Compound (SMILES): CC(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
InChIKey: OSHKKYSYOUUOFF-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 327.39, ALogP 5.09, HBA 3, HBD 2, PSA 54.02, QED 0.52
Compound (SMILES): O=C(O)c1ccc(Cl)cc1
InChIKey: XRHGYUZYPHTUJZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 156.57, ALogP 2.04, HBA 1, HBD 1, PSA 37.3, QED 0.68
Compound (SMILES): CN1CCN(c2c3c(nc(N)n4nc(-c5ccco5)nc34)nn2C)CC1
InChIKey: ZJDDZFRXMHNEHD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]- DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 353.39, ALogP 0.6, HBA 10, HBD 1, PSA 106.54, QED 0.56
Compound (SMILES): CCC(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: XWMQCIPHPXPSTF-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Tested for antagonist concentration required to inhibit specific binding of [125I]leuprorelin to Leutinizing releasing hormone receptor in rat anterior pituitaries
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 650.75, ALogP 7.19, HBA 7, HBD 1, PSA 76.34, QED 0.17
Compound (SMILES): COC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O
InChIKey: QTQAWLPCGQOSGP-KSRBKZBZSA-N
Target: Endoplasmin (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P41148
Assay: Displacement of 5-(3-(3-(6-amino-8-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-9H-purin-9-yl)propyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from dog Grp94 after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 560.64, ALogP 2.41, HBA 9, HBD 3, PSA 163.48, QED 0.35
Compound (SMILES): CCCSc1c2c(nc(N)n3nc(-c4ccco4)nc23)nn1C
InChIKey: RZTHAJGTOALPFX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]- DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 329.39, ALogP 2.36, HBA 9, HBD 1, PSA 100.06, QED 0.57
Compound (SMILES): COc1ccc(B(O)O)cc1
InChIKey: VOAAEKKFGLPLLU-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of full length human C-terminal 6-His-tagged ATXbeta using FS-3 as substrate preincubated for 20 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 151.96
Compound (SMILES): CSc1c2c(nc(N)n3nc(-c4ccco4)nc23)nn1C
InChIKey: SKDHZLVHBMCDJG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]- DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 301.34, ALogP 1.58, HBA 9, HBD 1, PSA 100.06, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(C)C)C(=O)N[C@@H](CS)C(N)=O
InChIKey: MLPOWHAMUPIMTC-XCQLYXDWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibitory concentration against Nicotinic acetylcholine receptor alpha3-beta2; Range is 0.5-8 nM
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1715
Compound (SMILES): COC1(c2nccs2)CCc2ccc(OCc3ccc4ccccc4c3)cc21
InChIKey: PHWUGPWQJTXVQO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48999
Assay: Inhibition of 5-lipoxygenase in mouse macrophages.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 387.5, ALogP 5.71, HBA 4, HBD 0, PSA 31.35, QED 0.44
Compound (SMILES): CCCC1(CCc2ccccc2)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)=C(O)O1
InChIKey: ZNXLNNNVJQDRJX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease in tandem assay.
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 537.68, ALogP 5.65, HBA 7, HBD 2, PSA 110.52, QED 0.33
Compound (SMILES): Nc1nc2c(cnn2CCc2ccccc2)c2nc(-c3ccc(OCC(=O)Nc4ccc(I)cc4)cc3)nn12
InChIKey: XLBXRUMMNFWOOC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]- DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 630.45, ALogP 4.59, HBA 9, HBD 2, PSA 125.25, QED 0.24
Compound (SMILES): CCC(OC)(c1cccc(OCc2ccc3ccccc3c2)c1)c1nccs1
InChIKey: XYRDHZXSQUWVCD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Compound was tested for the inhibition of 5-lipoxygenase (5-Lpo) in rat whole blood.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 389.52, ALogP 6.18, HBA 4, HBD 0, PSA 31.35, QED 0.38
Compound (SMILES): COc1cc2c(cc1OCCN(C)C)N(C(=O)c1ccc(-c3ccc(-c4noc(C)n4)cc3C)cc1)CC2
InChIKey: AXGKNTNGRRGWAT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for human 5-hydroxytryptamine 2A receptor
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 512.61, ALogP 5.17, HBA 7, HBD 0, PSA 80.93, QED 0.32
Compound (SMILES): CN1CCN(Cc2ccc(-c3nc4c5cnn(CCc6ccccc6)c5nc(N)n4n3)o2)CC1
InChIKey: GMZHGYVDAKKQIT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]- DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 457.54, ALogP 2.31, HBA 10, HBD 1, PSA 106.54, QED 0.41
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2[nH]cnc21
InChIKey: GMSNIKWWOQHZGF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Relaxant activity on the spontaneous tone of isolated guinea pig tracheal ring chains.
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 166.14, ALogP -1.05, HBA 4, HBD 2, PSA 83.54, QED 0.52
Compound (SMILES): CCCn1c(=O)c2c(nc(C3CCCC3)n2C)n(CCC)c1=O
InChIKey: IEKYXRLUXURDTP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of 1 nM [3H]- N6-(phenylisopropyl) adenosine binding to Adenosine A1 receptor in rat cerebral cortical membranes
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 318.42, ALogP 2.37, HBA 6, HBD 0, PSA 61.82, QED 0.85
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccc(-c4noc(C)n4)cc3C)cc2)cc1NCCN(C)C
InChIKey: BAQFINVRIZNAMC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for human 5-hydroxytryptamine 2A receptor
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 485.59, ALogP 5.25, HBA 7, HBD 2, PSA 92.52, QED 0.33
Compound (SMILES): CC(=O)c1c(O)cc(O)c(C(C)=O)c1O
InChIKey: PIFFQYJYNWXNGE-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 2635 nM (pChEMBL 5.579999923706055)
Descriptors: MW 210.19, ALogP 1.21, HBA 5, HBD 3, PSA 94.83, QED 0.64
Compound (SMILES): CC(C)C(=O)c1c(C(C)C)nn2ccccc12
InChIKey: ZJVFLBOZORBYFE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 230.31, ALogP 3.3, HBA 3, HBD 0, PSA 34.37, QED 0.76
Compound (SMILES): CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)SC1CCCC1)Cc1ccc(F)cc1
InChIKey: UVFDACQGIMRIDY-IFDUXCRCSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: The EC50 was calculated as the concentration of drug that increased the percentage of formazan production in drug treated, virus infected cells to 50% of that produced by drug free uninfected cells on serotype 10.
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 605.77, ALogP 4.61, HBA 7, HBD 3, PSA 144.66, QED 0.17
Compound (SMILES): O=C(NO)[C@H]1CN(Cc2ccc(Oc3ccc(F)cc3)cc2)C(=O)N1
InChIKey: NBBPYGNNDFCNNP-OAHLLOKOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 345.33, ALogP 2.02, HBA 4, HBD 3, PSA 90.9, QED 0.57
Compound (SMILES): NC[C@H]1O[C@@H](OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
InChIKey: JGQGGIXOLDAQPJ-JXHPLLHESA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6W3
Assay: Inhibition of Escherichia coli Translocase (mraY)
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 375.33, ALogP -4.42, HBA 11, HBD 6, PSA 189.49, QED 0.29
Compound (SMILES): C[C@H](Cc1ccccc1)NCCCc1ccccc1
InChIKey: CYWPIEBWQAZHQX-MRXNPFEDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H]DTG binding to Sigma opioid receptor
Measurement: Ki = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 253.39, ALogP 3.84, HBA 1, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): O=C1N[C@@H](C(=O)NO)C[C@H]1c1ccc(Oc2ccc(F)cc2)cc1
InChIKey: TUIHSDQRXNNCLL-LSDHHAIUSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease -3
Measurement: IC50 = 703 nM (pChEMBL 6.150000095367432)
Descriptors: MW 330.32, ALogP 2.1, HBA 4, HBD 3, PSA 87.66, QED 0.59
Compound (SMILES): O=C(CCCc1ccc(I)cc1)OCCCc1c[nH]cn1
InChIKey: YTYOOWFUEIQRHQ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human H4 receptor expressed in CHO cells co-expressing Galphai2 assessed as inhibition of imetit-induced GTPgamma[35S] binding after 30 mins by microbeta scintillation counting method
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 398.24, ALogP 3.51, HBA 3, HBD 1, PSA 54.98, QED 0.42
Compound (SMILES): C[C@@H](Cc1ccccc1)N(C)CCc1ccccc1
InChIKey: GQJHAVHSZPQZHD-INIZCTEOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]pentazocine as radioligand
Measurement: Ki = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 253.39, ALogP 3.79, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): O=C(O)C(=O)CC(=O)c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1
InChIKey: SLRLQBRWUMWEOZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase-mediated 3'-end processing activity
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 404.42, ALogP 4.07, HBA 5, HBD 1, PSA 89.9, QED 0.31
Compound (SMILES): C[C@H](Cc1ccccc1)NCCc1ccccc1
InChIKey: MRVIUBHXZKIUJZ-OAHLLOKOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]pentazocine as radioligand
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 239.36, ALogP 3.45, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): CC[C@@]12CCN(CC3CC3)C(C(=O)c3ccc(O)cc31)[C@@H]2C
InChIKey: SEJUQQOPVAUETF-BKBNBNODSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 from guinea pig brain using [3H]U-69593 as radioligand
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 299.41, ALogP 3.36, HBA 3, HBD 1, PSA 40.54, QED 0.93
Compound (SMILES): Cc1ccccc1NC(=N)Nc1ccccc1C
InChIKey: OPNUROKCUBTKLF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Sigma opioid receptor type 2 affinity in rat liver by employing [3H]ditolylguanidine as radioligand
Measurement: Ki = 63.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 239.32, ALogP 3.76, HBA 1, HBD 3, PSA 47.91, QED 0.55
Compound (SMILES): CN(CCc1ccc(Cl)c(Cl)c1)CCN1CCCC1
InChIKey: ASGIQUHBAVIOTI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Tested for its binding affinity towards sigma-1 site in rat brain, using [3H](+)-3-PPP as radioligand
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 301.26, ALogP 3.56, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(C[Se]c2ccccc2)c1
InChIKey: HWBMRNZBDSXAMA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR)
Measurement: Ki = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 386.36
Compound (SMILES): COc1cc(C2c3cc4c(cc3C(O)[C@H]3COC(=O)C23)OCO4)cc(OC)c1OC
InChIKey: YJGVMLPVUAXIQN-PWWNIICYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 414.41, ALogP 2.41, HBA 8, HBD 1, PSA 92.68, QED 0.76
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1.CS(=O)(=O)O
InChIKey: IRHXGOXEBNJUSN-YOXDLBRISA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 670.86, ALogP 3.09, HBA 7, HBD 5, PSA 166.75, QED 0.2
Compound (SMILES): Cc1nnc2n1-c1sc(CCC(=O)N3CCOCC3)cc1C(c1ccccc1Cl)=NC2
InChIKey: JGPJQFOROWSRRS-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 455.97, ALogP 3.43, HBA 7, HBD 0, PSA 72.61, QED 0.6
Compound (SMILES): C=CCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIKey: LGQCVMYAEFTEFN-VUOHQMJNSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor was determined
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 257.38, ALogP 3.1, HBA 2, HBD 1, PSA 23.47, QED 0.82