lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=C2CCc3cc(/C=C\c4ccccc4)ccc3N2CCC1=O
InChIKey: QAVWUNVDFXKYFK-FPLPWBNLSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Log of inhibitory concentration against human recombinant steroid 5-alpha-reductase type I in stably transfected chinese hamster ovary (CHO) 1827 cells using [3H]testosterone.
Measurement: IC50 = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 315.42, ALogP 4.86, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CC1=C2CCc3cc(OCc4cc(C(F)(F)F)ccc4C(F)(F)F)ccc3N2CCC1=O
InChIKey: PUUJLIUTVQQMAT-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Log of inhibitory concentration against human recombinant steroid 5-alpha-reductase type I in stably transfected chinese hamster ovary (CHO) 1827 cells using [3H]testosterone.
Measurement: IC50 = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 455.4, ALogP 6.3, HBA 3, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)c3ccccc32)cc1
InChIKey: QDPVGLNUJIYJDL-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from its AVP-V2 receptor binding site in rat kidney
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 400.48, ALogP 4.72, HBA 3, HBD 2, PSA 69.64, QED 0.67
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCc3ccccc32)cc1)c1ccc([N+](=O)[O-])cc1
InChIKey: NRLIDXFFUGLBKY-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from its AVP-V2 receptor binding site in rat kidney
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 401.42, ALogP 4.44, HBA 4, HBD 1, PSA 92.55, QED 0.52
Compound (SMILES): CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)COc1ccccn1
InChIKey: GLGHTVSPWJNXLJ-KRCBVYEFSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: In vitro inhibitory activity was measured on bovine cathepsin D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 655.86, ALogP 3.3, HBA 9, HBD 4, PSA 156.11, QED 0.23
Compound (SMILES): CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1ncccn1
InChIKey: LWOMUKMVKQHDJB-KRCBVYEFSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: In vitro inhibitory activity was measured on bovine cathepsin D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 686.95, ALogP 3.79, HBA 10, HBD 4, PSA 159.77, QED 0.15
Compound (SMILES): Cc1ccccc1C(=O)N(C)c1ccc(C(=O)N2CCCC(N(C)C)c3ccccc32)cc1
InChIKey: OOPNPCJITFJIQZ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from its AVP-V2 receptor binding site in rat kidney
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 441.58, ALogP 5.31, HBA 3, HBD 0, PSA 43.86, QED 0.55
Compound (SMILES): c1cncc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)c1
InChIKey: CXMKJARIDJFGGI-UHFFFAOYSA-N
Target: Bone morphogenetic protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P12644
Assay: Inhibition of BMP4-induced phosphorylation of SMAD 1/5/8 by cytoblot cellular ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 399.5, ALogP 4.32, HBA 6, HBD 0, PSA 55.55, QED 0.48
Compound (SMILES): O=C(Nc1ccc(Oc2cncc(Cl)n2)cc1C(=O)[O-])c1ccc(Cl)cc1Cl.[Li+]
InChIKey: HIVSPICGTFAUAA-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Ligand binding affinity was determined by displacement of a tritiated tracer by the unlabeled compound to a GST-PPAR fusion protein for Peroxisome proliferator activated receptor gamma containing residues
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 438.65, ALogP 5.18, HBA 5, HBD 2, PSA 101.41, QED 0.57
Compound (SMILES): CN1CCN=C1c1cccc(Oc2nc(Oc3cc(C(=N)N)ccc3O)c(F)c(O[C@H]3CN[C@H](C(=O)O)C3)c2F)c1
InChIKey: VNQPTQBZRMCGSE-SJORKVTESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory potency was measured against human thrombin
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 568.54, ALogP 2.82, HBA 10, HBD 5, PSA 175.61, QED 0.19
Compound (SMILES): O=C(Nc1ccc(Oc2ncccc2[N+](=O)[O-])cc1C(=O)[O-])c1ccc(Cl)cc1Cl.[Li+]
InChIKey: GHBRFQMJOTYFCM-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Ligand binding affinity was determined by displacement of a tritiated tracer by the unlabeled compound to a GST-PPAR fusion protein for Peroxisome proliferator activated receptor gamma containing residues
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 448.22, ALogP 5.04, HBA 6, HBD 2, PSA 131.66, QED 0.4
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(-c2ccc(Cl)s2)s1
InChIKey: ULKBAZWILNDSNA-DHZHZOJOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit reuptake of serotonin ([3H]5-HT) at serotonin transporter of rat midbrian
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 405.97, ALogP 5.17, HBA 5, HBD 0, PSA 29.54, QED 0.66
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(OC)s1
InChIKey: CPVVACBPWSHEPT-JXMROGBWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit reuptake of serotonin ([3H]5-HT) at serotonin transporter of rat midbrian
Measurement: Ki = 544 nM (pChEMBL 6.260000228881836)
Descriptors: MW 319.43, ALogP 2.8, HBA 5, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCC(N3CCCCC3)c3ccccc32)cc1)c1ccccc1Cl
InChIKey: PMSNZJVELGXKFG-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from its AVP-V2 receptor binding site in rat kidney
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 488.03, ALogP 6.56, HBA 3, HBD 1, PSA 52.65, QED 0.45
Compound (SMILES): CN(C)C1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3)cc2)c2ccccc21
InChIKey: WWQJVZUSVPQNDX-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from its AVP-V2 receptor binding site in rat kidney
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 413.52, ALogP 4.98, HBA 3, HBD 1, PSA 52.65, QED 0.66
Compound (SMILES): CC1=C2CCc3cc(OCc4ccc(C(F)(F)F)cc4)ccc3N2CCC1=O
InChIKey: OGCZNWZGLDLKML-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Log of inhibitory concentration against human recombinant steroid 5-alpha-reductase type I in stably transfected chinese hamster ovary (CHO) 1827 cells using [3H]testosterone.
Measurement: IC50 = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 387.4, ALogP 5.28, HBA 3, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): c1ccc2c(c1)CNCCS2
InChIKey: SUBDEKBXSIKCSA-UHFFFAOYSA-N
Target: Ryanodine receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92736
Assay: Induction of FKBP12.6 re-binding to PKA-phosphorylated-RyR2 (unknown origin) after 30 mins in presence of [35S]-FKBP12.6 by liquid scintillation counting
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 165.26, ALogP 1.88, HBA 2, HBD 1, PSA 12.03, QED 0.63
Compound (SMILES): Nc1ncc(Cc2cccc(Oc3ccccc3)c2)c(N)n1
InChIKey: IQGDLBDLSLTHNQ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against double mutant dihydrofolate reductase (C59R+S108N DHFR)
Measurement: Ki = 81.7 nM (pChEMBL 7.090000152587891)
Descriptors: MW 292.34, ALogP 3.02, HBA 5, HBD 2, PSA 87.05, QED 0.77
Compound (SMILES): CNC(=O)NC1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2)c2ccccc21
InChIKey: KXQSOCFOPCOJGJ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from its AVP-V2 receptor binding site in rat kidney
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 456.55, ALogP 4.66, HBA 3, HBD 3, PSA 90.54, QED 0.53
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(N)c3ccccc32)cc1
InChIKey: RXXUUOXLWJGPNY-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from its AVP-V2 receptor binding site in rat kidney
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 399.49, ALogP 4.69, HBA 3, HBD 2, PSA 75.43, QED 0.67
Compound (SMILES): CCOC(=O)CN(C)C1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2)c2ccccc21
InChIKey: INIACONCMFFDIC-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from its AVP-V2 receptor binding site in rat kidney
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 499.61, ALogP 5.22, HBA 5, HBD 1, PSA 78.95, QED 0.45
Compound (SMILES): O=C(Nc1ccc(Oc2ncccn2)cc1C(=O)[O-])c1ccc(Cl)cc1Cl.[Li+]
InChIKey: JTJRREVVYQLVHA-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Ligand binding affinity was determined by displacement of a tritiated tracer by the unlabeled compound to a GST-PPAR fusion protein for Peroxisome proliferator activated receptor gamma containing residues
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 404.21, ALogP 4.53, HBA 5, HBD 2, PSA 101.41, QED 0.65
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(C)s1
InChIKey: UPWOCOQLXHPHGS-YRNVUSSQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at serotonin transporter in rat mid brain
Measurement: Ki = 179 nM (pChEMBL 6.75)
Descriptors: MW 303.43, ALogP 3.1, HBA 4, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CN(C)CCCCCCN(C)C
InChIKey: TXXWBTOATXBWDR-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 172.32, ALogP 1.67, HBA 2, HBD 0, PSA 6.48, QED 0.54
Compound (SMILES): O=C(Nc1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1C(=O)[O-])c1ccc(Cl)cc1Cl.[Li+]
InChIKey: MZBAYWUYWSFDFV-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Ligand binding affinity was determined by displacement of a tritiated tracer by the unlabeled compound to a GST-PPAR fusion protein for Peroxisome proliferator activated receptor gamma containing residues
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 448.22, ALogP 5.04, HBA 6, HBD 2, PSA 131.66, QED 0.4
Compound (SMILES): O=C(O)c1cccc(-c2ccc(NC(=O)c3ccc(Cl)cc3Cl)c(C(=O)[O-])c2)c1.[Li+]
InChIKey: MERDCNZIYBAXHF-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Ligand binding affinity was determined by displacement of a tritiated tracer by the unlabeled compound to a GST-PPAR fusion protein for Peroxisome proliferator activated receptor gamma containing residues
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 430.24, ALogP 5.31, HBA 3, HBD 3, PSA 103.7, QED 0.51
Compound (SMILES): CC1=C2CCc3cc(OCc4cccc(Cl)c4)ccc3N2CCC1=O
InChIKey: UEQYRWZSGCCNFX-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Log of inhibitory concentration against human recombinant steroid 5-alpha-reductase type I in stably transfected chinese hamster ovary (CHO) 1827 cells using [3H]testosterone.
Measurement: IC50 = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 353.85, ALogP 4.92, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COc1ccc2c(c1)CCC1=C(C)C(=O)CCN12
InChIKey: QIIKIKZTZRTDQO-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Log of inhibitory concentration against human recombinant steroid 5-alpha-reductase type I in stably transfected chinese hamster ovary (CHO) 1827 cells using [3H]testosterone.
Measurement: IC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 243.31, ALogP 2.69, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): c1ccc(CNc2nc(-n3ccnc3)nc3ccccc23)cc1
InChIKey: FNTPEBIGZTYDQK-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01062
Assay: Inhibition of rat brain Phosphodiesterase 2
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 301.35, ALogP 3.43, HBA 5, HBD 1, PSA 55.63, QED 0.63
Compound (SMILES): Cc1cc2c(cc1Sc1ccc(C(=O)O)cn1)C(C)(C)CCC2(C)C
InChIKey: PMHYUNDXKUCCIA-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Transcriptional activation of Retinoid X receptor RXR beta
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 355.5, ALogP 5.59, HBA 3, HBD 1, PSA 50.19, QED 0.78
Compound (SMILES): CCCc1cc(C2CCC(O)CC2)ccc1OCCCOc1cccc(C2OC(=O)NC2=O)c1
InChIKey: OPQJUFLWHVVYLE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity was tested towards human Peroxisome proliferator activated receptor delta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 467.56, ALogP 4.81, HBA 6, HBD 2, PSA 94.09, QED 0.49
Compound (SMILES): CCCc1cc(-c2ccccc2)ccc1OCCCOc1cccc(C2OC(=O)NC2=O)c1
InChIKey: MGGDNQNEQAXVQA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity was tested towards human Peroxisome proliferator activated receptor delta
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 445.52, ALogP 5.46, HBA 5, HBD 1, PSA 73.86, QED 0.42
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1O
InChIKey: HPOCGNHBIFZCAN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against Dihydrofolate reductase enzyme purified from Escherichia coli
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 276.3, ALogP 0.95, HBA 7, HBD 3, PSA 116.51, QED 0.76
Compound (SMILES): CCCCOc1c(CCC)cc(Cc2cnc(N)nc2N)cc1CCC
InChIKey: OXRGQGLRPYROQW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 356.51, ALogP 4.32, HBA 5, HBD 2, PSA 87.05, QED 0.62
Compound (SMILES): O=C(Nc1ccc(-c2cccc3cccnc23)cc1C(=O)[O-])c1ccc(Cl)cc1Cl.[Li+]
InChIKey: OHPPPRHCTLUFPZ-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Ligand binding affinity was determined by displacement of a tritiated tracer by the unlabeled compound to a GST-PPAR fusion protein for Peroxisome proliferator activated receptor gamma containing residues
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 437.28, ALogP 6.16, HBA 3, HBD 2, PSA 79.29, QED 0.4
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(Cl)s1
InChIKey: IFGRWMDBOYKXDU-RMKNXTFCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit reuptake of serotonin ([3H]5-HT) at serotonin transporter of rat midbrian
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 323.85, ALogP 3.44, HBA 4, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)c2ccc(O)c(O)c2)cc(CSCc2ccccc2)c1O
InChIKey: SMPHSAOFBCCNMS-DJKKODMXSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against EGF receptor by autophosphorylation
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 447.51, ALogP 5.04, HBA 7, HBD 3, PSA 110.78, QED 0.19
Compound (SMILES): CCCc1cc(C2CCC(=O)CC2)ccc1OCCCOc1cccc(C2OC(=O)NC2=O)c1
InChIKey: HXGDAZUUMWWNJY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity was tested towards human Peroxisome proliferator activated receptor delta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 465.55, ALogP 5.02, HBA 6, HBD 1, PSA 90.93, QED 0.5
Compound (SMILES): Nc1ncc(Cc2ccc(OCCCc3ccccc3)cc2)c(N)n1
InChIKey: FRAJNIZEYIIIAQ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against double mutant dihydrofolate reductase (C59R+S108N DHFR)
Measurement: Ki = 58.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 334.42, ALogP 3.24, HBA 5, HBD 2, PSA 87.05, QED 0.65
Compound (SMILES): CCCc1cc(C2CCCCC2)ccc1OCCCOc1cccc(C2OC(=O)NC2=O)c1
InChIKey: MRLDFFLOSKOQSJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity was tested towards human Peroxisome proliferator activated receptor delta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 451.56, ALogP 5.84, HBA 5, HBD 1, PSA 73.86, QED 0.46
Compound (SMILES): CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1nccs1
InChIKey: FPMGNJVZWARWBM-DZUOILHNSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: In vitro inhibitory activity was measured on bovine cathepsin D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 691.99, ALogP 4.46, HBA 10, HBD 4, PSA 146.88, QED 0.19
Compound (SMILES): CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1ncc(CO)n1C
InChIKey: UICFCOFDSWADFQ-ORYMTKCHSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: In vitro inhibitory activity was measured on bovine cathepsin D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 718.99, ALogP 3.23, HBA 11, HBD 5, PSA 172.04, QED 0.15
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCN(C)c3ccccc32)cc1
InChIKey: BMDKDGWTPVFWDF-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from its AVP-V2 receptor binding site in rat kidney
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 399.49, ALogP 4.73, HBA 3, HBD 1, PSA 52.65, QED 0.69
Compound (SMILES): Cc1cc(Cc2cnc(N)nc2N)cc(C)c1N
InChIKey: XZAPCAGZHHGYIE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Neisseria gonorrhoeae
UniProt: P04174
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) of Neisseria gonorrhoea
Measurement: IC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 243.31, ALogP 1.43, HBA 5, HBD 3, PSA 103.84, QED 0.69
Compound (SMILES): CCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1OCC
InChIKey: STZJRFWCENXOFU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 332.4, ALogP 2.43, HBA 7, HBD 2, PSA 105.51, QED 0.76
Compound (SMILES): OCCNCCO
InChIKey: ZBCBWPMODOFKDW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 105.14, ALogP -1.44, HBA 3, HBD 3, PSA 52.49, QED 0.38
Compound (SMILES): c1ccc(CNc2nc(-c3ccncc3)nc3ccccc23)cc1
InChIKey: NZWWYUMFUATSTK-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01062
Assay: Inhibition of rat brain Phosphodiesterase 2
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 312.38, ALogP 4.3, HBA 4, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): c1ccc(CNc2nc(-c3cccnc3)nc3ccccc23)cc1
InChIKey: AELMNLIYFALJIR-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 312.38, ALogP 4.3, HBA 4, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(I)s1
InChIKey: YQMIBUHKEVGVSE-RMKNXTFCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at serotonin transporter in rat mid brain
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 415.3, ALogP 3.39, HBA 4, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): CCOC(=O)[C@@H]1C[C@@H](Oc2c(F)c(Oc3cccc(C(=O)N(C)C)c3)nc(Oc3cc(C(=N)N)ccc3O)c2F)CN1
InChIKey: GHFFMACRDHXSJW-MSOLQXFVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory potency was measured against human thrombin
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 585.56, ALogP 3.31, HBA 10, HBD 4, PSA 169.32, QED 0.16
Compound (SMILES): CCOC(=O)CN1CCC(Oc2c(F)c(Oc3cccc(C4=NCCN4C)c3)nc(Oc3cc(C(=N)N)ccc3O)c2F)CC1
InChIKey: VITCTALXBLQAIZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory potency was measured against human thrombin
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 624.65, ALogP 4.03, HBA 11, HBD 3, PSA 155.82, QED 0.16
Compound (SMILES): CN1CCN=C1c1cccc(Oc2nc(Oc3cc(C(=N)N)ccc3O)c(F)c(OC3CCN(CC(=O)O)CC3)c2F)c1
InChIKey: ZKPMPXGSEXIYPL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory potency was measured against human thrombin
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 596.59, ALogP 3.55, HBA 10, HBD 4, PSA 166.82, QED 0.2
Compound (SMILES): CCCc1cc(C2CCCC2)ccc1OCCCOc1cccc(C2OC(=O)NC2=O)c1
InChIKey: IXNIZEHCTFOTJA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity was tested towards human Peroxisome proliferator activated receptor delta
Measurement: IC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 437.54, ALogP 5.45, HBA 5, HBD 1, PSA 73.86, QED 0.5
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(OC(F)(F)F)cc3)cncc2s1
InChIKey: IFXVYTRFRFAZEE-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Inhibition of VCAM-1 in human endothelial cells
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 368.34, ALogP 4.35, HBA 5, HBD 1, PSA 60.45, QED 0.74
Compound (SMILES): CCCCCCCCCOc1ccc(CNCCCP(=O)(O)O)cc1
InChIKey: MMKMRZFTPGRQEQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Binding affinity to human sphingosine 1-phosphate receptor 3 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 371.46, ALogP 4.47, HBA 3, HBD 3, PSA 78.79, QED 0.31
Compound (SMILES): Nc1nc(S)c2ncn(C3OC(CO)C(O)C3O)c2n1
InChIKey: OTDJAMXESTUWLO-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of MCL1: fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of BCL2-related protein, long isoform (BCLXL). (Class of assay: confirmatory) [Related pubchem assays: 2129 (Screening assay (BCLXL inhibitors).), 2057 (Screening assay (MCL-1 inhibitors).), 2144 (Summary AID.), 2166 (Screening assay (BCLXL inhibitors).)]
Measurement: IC50 = 34008 nM (pChEMBL 4.46999979019165)
Descriptors: MW 299.31, ALogP -1.69, HBA 10, HBD 5, PSA 139.54, QED 0.33
Compound (SMILES): COc1c(C)ccc2c1-c1cccc3c1[C@@H](C2)N(Cc1ccccc1)CC3
InChIKey: REHZDUZJCOTDRK-JOCHJYFZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro affinity at human cloned Dopamine receptor D2A by [3H]raclopride displacement.
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 355.48, ALogP 5.33, HBA 2, HBD 0, PSA 12.47, QED 0.63
Compound (SMILES): NC(=O)c1cc2c(Oc3cccc(Br)c3)cncc2s1
InChIKey: BFLOGMOHHSGWRO-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Inhibition of VCAM-1 in human endothelial cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 349.21, ALogP 3.95, HBA 4, HBD 1, PSA 65.21, QED 0.78
Compound (SMILES): COc1cc2c(cc1OC)C1CC(=O)C(CC(C)C)CN1CC2
InChIKey: MKJIEFSOBYUXJB-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DHTBZ from Sprague-Dawley rat striatum VMAT2 after 1 hr by liquid scintillation counting
Measurement: Ki = 7.62 nM (pChEMBL 8.119999885559082)
Descriptors: MW 317.43, ALogP 3.24, HBA 4, HBD 0, PSA 38.77, QED 0.85
Compound (SMILES): COc1ccc(OC)c(NC(=O)CCNC(=O)Cn2cnc3ccccc3c2=O)c1
InChIKey: RWVDNKBAIVNSLQ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 410.43, ALogP 1.56, HBA 7, HBD 2, PSA 111.55, QED 0.58
Compound (SMILES): CCCCCCCCOc1c(Br)cc(CNCCCP(=O)(O)O)cc1Br
InChIKey: GCTZIVJBMHYJOP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Binding affinity to human sphingosine 1-phosphate receptor 3 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 515.22, ALogP 5.61, HBA 3, HBD 3, PSA 78.79, QED 0.22
Compound (SMILES): O=P(O)(O)CCCNCCCCCCCCCCc1ccccc1
InChIKey: LVLCOLBUGCDLPB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Binding affinity to human sphingosine 1-phosphate receptor 3 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 355.46, ALogP 4.51, HBA 2, HBD 3, PSA 69.56, QED 0.32
Compound (SMILES): CN1C(C(=O)N[C@H](C=O)Cc2ccccc2)Cc2cc(Cl)c(Cl)cc2S1(=O)=O
InChIKey: WGAWTZRUUNHJGZ-MBIQTGHCSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity towards human calpain I
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 441.34, ALogP 2.47, HBA 4, HBD 1, PSA 83.55, QED 0.72
Compound (SMILES): C=Cc1ccc2c(c1OC)-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: ZLNGLZZIHYJLNS-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro affinity at human cloned Dopamine receptor D2A by [3H]raclopride displacement.
Measurement: Ki = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 291.39, ALogP 4.09, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(COC4CCCCO4)cc3)cncc2s1
InChIKey: KCKRKRQSCSVZSK-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Inhibition of VCAM-1 in human endothelial cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 384.46, ALogP 4.23, HBA 6, HBD 1, PSA 83.67, QED 0.69
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(C(=O)NCC(O)CO)cc3)cncc2s1
InChIKey: CHMGXWSYAHYYLD-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Inhibition of VCAM-1 in human endothelial cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 387.42, ALogP 1.27, HBA 7, HBD 4, PSA 134.77, QED 0.48
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(C(=O)NCCN4CCOCC4)cc3)cncc2s1
InChIKey: DVPVDMKZGKPWDE-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Inhibition of VCAM-1 in human endothelial cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 440.53, ALogP 2.51, HBA 7, HBD 2, PSA 92.79, QED 0.59
Compound (SMILES): O=C(NCCO)c1cc2c(Oc3ccc(Br)cc3)cncc2s1
InChIKey: IZBOFIUTXBWHRE-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Inhibition of VCAM-1 in human endothelial cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 393.26, ALogP 3.57, HBA 5, HBD 2, PSA 71.45, QED 0.7
Compound (SMILES): CCCCCCCCOc1c(Cl)cc(CNCCCP(=O)(O)O)cc1OC
InChIKey: GBAYNJCGVHFQTM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Binding affinity to human sphingosine 1-phosphate receptor 3 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 421.9, ALogP 4.75, HBA 4, HBD 3, PSA 88.02, QED 0.28
Compound (SMILES): CCCCCCCCCCCCCCCNCCCP(=O)(O)O
InChIKey: AFPYVDIMHNINIS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Binding affinity to human sphingosine 1-phosphate receptor 3 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 349.5, ALogP 5.24, HBA 2, HBD 3, PSA 69.56, QED 0.23
Compound (SMILES): CN1C(C(=O)N[C@H](C=O)Cc2ccccc2)Cc2cc(Cl)ccc2S1(=O)=O
InChIKey: ICVMQKWIUIJYIR-BHWOMJMDSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory concentration against MOLT-4 cells (human T-cell leukemia cell line)
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 406.89, ALogP 1.81, HBA 4, HBD 1, PSA 83.55, QED 0.77
Compound (SMILES): CCCCCCCOc1c(Br)cc(CNCCCP(=O)(O)O)cc1OC
InChIKey: DQXSYKMXKITFAL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Binding affinity to human sphingosine 1-phosphate receptor 3 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.33, ALogP 4.46, HBA 4, HBD 3, PSA 88.02, QED 0.29
Compound (SMILES): C[C@@H](C[C@@H](CO)NC(=O)c1ccc(Oc2ccccc2)cc1)C(=O)NO
InChIKey: BLBHPKKKTVUSPA-ZFWWWQNUSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human Matrix metalloprotease-12 (MMP-12)
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 358.39, ALogP 2.1, HBA 5, HBD 4, PSA 107.89, QED 0.43
Compound (SMILES): C1CCc2nnnn2CC1
InChIKey: CWRVKFFCRWGWCS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 138.17, ALogP 0.4, HBA 4, HBD 0, PSA 43.6, QED 0.52
Compound (SMILES): C[C@@H](C[C@@H](COC(=O)CCC(=O)O)NC(=O)c1ccc(Oc2ccccc2)cc1)C(=O)NO
InChIKey: STDLDNSJNOVMBK-RDJZCZTQSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human Matrix metalloprotease-12 (MMP-12)
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 458.47, ALogP 2.52, HBA 7, HBD 4, PSA 151.26, QED 0.22
Compound (SMILES): Oc1cccc2c1-c1cccc3c1[C@@H](C2)NCC3
InChIKey: MHKSWTAPYIFAAP-CYBMUJFWSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro displacement of [3H]SCH-23390 binding to rat striatal Dopamine receptor D1
Measurement: Ki = 1097 nM (pChEMBL 5.960000038146973)
Descriptors: MW 237.3, ALogP 2.8, HBA 2, HBD 2, PSA 32.26, QED 0.74
Compound (SMILES): COc1cccc2c1-c1cccc3c1[C@@H](C2)NCC3
InChIKey: WJLQHAGLYICAJM-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride fromd human Dopamine receptor D2A expressed in LtK- cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 251.33, ALogP 3.11, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): Oc1cccc2c1-c1cccc3c1[C@@H](C2)N(Cc1ccccc1)CC3
InChIKey: JYDCTFIFEUMCFH-HXUWFJFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride fromd human Dopamine receptor D2A expressed in LtK- cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 327.43, ALogP 4.71, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): COc1c(C(C)=O)ccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: RXDUVKIICDGRRM-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro affinity at human cloned Dopamine receptor D2A by [3H]raclopride displacement.
Measurement: Ki = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 307.39, ALogP 3.65, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CCCCCCCc1ccc(CCCNCCCP(=O)(O)O)cc1
InChIKey: JAMOPMAEOMFXHF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Binding affinity to human sphingosine 1-phosphate receptor 3 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 355.46, ALogP 4.29, HBA 2, HBD 3, PSA 69.56, QED 0.34
Compound (SMILES): CCCCCCCCc1ccc(CCNCCCP(=O)(O)O)cc1
InChIKey: TWNDWWAUVXKNMU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Binding affinity to human sphingosine 1-phosphate receptor 3 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 355.46, ALogP 4.29, HBA 2, HBD 3, PSA 69.56, QED 0.34
Compound (SMILES): CCCCCCCCCCCCCCCCNCCCP(=O)(O)O
InChIKey: YHDAWQLKEJHZMN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Binding affinity to human sphingosine 1-phosphate receptor 3 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 363.52, ALogP 5.63, HBA 2, HBD 3, PSA 69.56, QED 0.21
Compound (SMILES): COc1cccc2c1-c1cccc3c1[C@@H](C2)N(C(C)C)CC3
InChIKey: SWVCTRVZUDUHBL-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human Dopamine receptor D2A
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 293.41, ALogP 4.23, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): Fc1ccccc1CCN1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: VBCXFKKLWRPZRO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 432.55, ALogP 3.68, HBA 5, HBD 1, PSA 52.98, QED 0.46
Compound (SMILES): COC(=O)C(Cc1ccc(OCCOc2ccc3c(c2)CCCC3)cc1)C(=O)OC
InChIKey: OWWFIAVRQGBXIV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro transcription activation on human peroxisome proliferator activated receptor-delta (PPAR delta)
Measurement: EC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 412.48, ALogP 3.53, HBA 6, HBD 0, PSA 71.06, QED 0.36
Compound (SMILES): Oc1ccc(CCNCCCCCc2ccccc2)cc1
InChIKey: GMQWOUOTGDXTNP-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Functional antagonism by electrical assays in Xenopus oocytes expressing the 1A/2C NMDA receptor
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 283.41, ALogP 3.94, HBA 2, HBD 2, PSA 32.26, QED 0.68
Compound (SMILES): CCCCCCCCCCCCCC(N)CCP(=O)(O)O
InChIKey: XZWUWZDFEBVUJQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Binding affinity to human sphingosine 1-phosphate receptor 3 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 321.44, ALogP 4.58, HBA 2, HBD 3, PSA 83.55, QED 0.3
Compound (SMILES): CCCCCCCCOc1c(Cl)cc(CNCCCP(=O)(O)O)cc1Cl
InChIKey: VEAJEWXYGKUGPH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Binding affinity to human sphingosine 1-phosphate receptor 3 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 426.32, ALogP 5.39, HBA 3, HBD 3, PSA 78.79, QED 0.27
Compound (SMILES): CCCCCCCCCCCCCCC(N)CCP(=O)(O)O
InChIKey: XPZPTGRFTGBSAI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Binding affinity to human sphingosine 1-phosphate receptor 3 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 335.47, ALogP 4.97, HBA 2, HBD 3, PSA 83.55, QED 0.27
Compound (SMILES): C=Cc1cccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: YMOFDQWTDIMQMZ-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human Dopamine receptor D2A
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 261.37, ALogP 4.08, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CC(=O)Nc1cccc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1
InChIKey: FXQIFPJUNZCNRZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 471.61, ALogP 3.5, HBA 6, HBD 2, PSA 82.08, QED 0.39
Compound (SMILES): Oc1ccc(CCOCCCCc2ccccc2)cc1
InChIKey: FCGUGQUECVRUCX-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Functional antagonism by electrical assays in Xenopus oocytes expressing the 1A/2C NMDA receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 270.37, ALogP 3.97, HBA 2, HBD 1, PSA 29.46, QED 0.74
Compound (SMILES): O=C1Nc2ccc(Br)cc2C1=O
InChIKey: MBVCESWADCIXJN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 226.03, ALogP 1.58, HBA 2, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): O=C1Nc2ccc(I)cc2C1=O
InChIKey: OEUGDMOJQQLVAZ-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1 expressed in sf21 cells
Measurement: Ki = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 273.03, ALogP 1.43, HBA 2, HBD 1, PSA 46.17, QED 0.57
Compound (SMILES): O=C1Nc2ccc(F)cc2C1=O
InChIKey: GKODDAXOSGGARJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 165.12, ALogP 0.96, HBA 2, HBD 1, PSA 46.17, QED 0.58
Compound (SMILES): CCCCCCCCOc1c(C)cc(CNCCCP(=O)(O)O)cc1C
InChIKey: YIZUZSSLYPDFOC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Binding affinity to human sphingosine 1-phosphate receptor 3 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 385.49, ALogP 4.7, HBA 3, HBD 3, PSA 78.79, QED 0.32
Compound (SMILES): CCCCCCCCOc1ccc(CNCCCP(=O)(O)O)cc1Br
InChIKey: SQBXAXYMXPCNON-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Binding affinity to human sphingosine 1-phosphate receptor 3 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 436.33, ALogP 4.85, HBA 3, HBD 3, PSA 78.79, QED 0.29
Compound (SMILES): CC(=O)c1ccc2c(c1O)-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: QAUPWEHLWVIYLG-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro affinity at human cloned Dopamine receptor D2A by [3H]-raclopride displacement.
Measurement: Ki = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 293.37, ALogP 3.35, HBA 3, HBD 1, PSA 40.54, QED 0.82
Compound (SMILES): CCc1ccc2c(c1O)-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: IUPVUCISWBWELZ-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro affinity at human cloned Dopamine receptor D2A by [3H]-raclopride displacement.
Measurement: Ki = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 279.38, ALogP 3.71, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CCCCCCCCCCCCCCCCCCC(N)CCP(=O)(O)O
InChIKey: CAOOOKGAJKEHGA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Binding affinity to human sphingosine 1-phosphate receptor 3 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 391.58, ALogP 6.53, HBA 2, HBD 3, PSA 83.55, QED 0.16
Compound (SMILES): CSc1ncnc2[nH]cnc12
InChIKey: UIJIQXGRFSPYQW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 166.21, ALogP 1.07, HBA 4, HBD 1, PSA 54.46, QED 0.51
Compound (SMILES): COc1cccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: HJSGUUPPOBQDHU-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro displacement of [3H]8-OH-DPAT binding to rat hippocampal 5-hydroxytryptamine 1A receptor
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 265.36, ALogP 3.45, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): CN1CCc2cccc3c2[C@H]1Cc1cccc(OS(=O)(=O)C(F)(F)F)c1-3
InChIKey: AZFCGGUCEYWFCK-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human Dopamine receptor D2A
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 383.39, ALogP 3.67, HBA 4, HBD 0, PSA 46.61, QED 0.59
Compound (SMILES): c1coc(CCCCN2C3CCC2c2c([nH]c4ccccc24)C3)c1
InChIKey: BBNMJCHVYDPLHH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against D2 receptor in rat corpus striatum using [3H]sulpiride as the radioligand
Measurement: Ki = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 320.44, ALogP 4.85, HBA 2, HBD 1, PSA 32.17, QED 0.68
Compound (SMILES): N[C@@H]1C[C@H]1c1ccccc1
InChIKey: AELCINSCMGFISI-DTWKUNHWSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 133.19, ALogP 1.5, HBA 1, HBD 1, PSA 26.02, QED 0.62
Compound (SMILES): CCCCCCCCOc1ccc(CNCCCP(=O)(O)O)cc1F
InChIKey: YFWUAIPFVJAYCH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Binding affinity to human sphingosine 1-phosphate receptor 3 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 375.42, ALogP 4.22, HBA 3, HBD 3, PSA 78.79, QED 0.34
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1ccc(C)c(OC)c1-3
InChIKey: SCCGREHYRSZMPG-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro affinity at human cloned Dopamine receptor D2A by [3H]-raclopride displacement.
Measurement: Ki = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 307.44, ALogP 4.54, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): CCCCCCCCCCCCCCCC(N)CCP(=O)(O)O
InChIKey: IHLGWTMHFNRKTD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Binding affinity to human sphingosine 1-phosphate receptor 3 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 349.5, ALogP 5.36, HBA 2, HBD 3, PSA 83.55, QED 0.24
Compound (SMILES): CC(=O)c1cccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: ZAAVRXQHDCCUQJ-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride fromd human Dopamine receptor D2A expressed in LtK- cells
Measurement: Ki = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 277.37, ALogP 3.64, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1cccc(OC)c1-3
InChIKey: PZJGVCFSNKRINT-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride fromd human Dopamine receptor D2A expressed in LtK- cells
Measurement: Ki = 826 nM (pChEMBL 6.079999923706055)
Descriptors: MW 293.41, ALogP 4.23, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CCCCCCCCOc1ccc(CNCCCP(=O)(O)O)cc1O
InChIKey: BYMIMTPDQNLDHL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Binding affinity to human sphingosine 1-phosphate receptor 3 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 373.43, ALogP 3.79, HBA 4, HBD 4, PSA 99.02, QED 0.29
Compound (SMILES): CCCCCCCCOc1ccc(CNCCCP(=O)(O)O)cc1OCC
InChIKey: KSAATBXYGYJAQU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Binding affinity to human sphingosine 1-phosphate receptor 3 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 401.48, ALogP 4.48, HBA 4, HBD 3, PSA 88.02, QED 0.28
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C\CCCC(=O)O)[C@@H](NC(=O)c3ccsc3)[C@@H]1C2
InChIKey: JVNJZVOBIKGMCU-KRPAXRBOSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of [3H]- (+)-S-145 specific binding to human platelet membranes in TXA2 receptor (TP) assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 375.53, ALogP 4.73, HBA 3, HBD 2, PSA 66.4, QED 0.51
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: FIPYJDOEJWQULW-XJFFXRDASA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of [3H]- (+)-S-145 specific binding to human platelet membranes in TXA2 receptor (TP) assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 427.57, ALogP 4.73, HBA 3, HBD 2, PSA 83.47, QED 0.45