lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN(c1ccccc1Br)S(=O)(=O)c1ccc(O)cc1
InChIKey: FTGXVMKHXANBNY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Effect on binding to ER in Ad5-wt-ER-infected HAECT1 cells by creatine kinase expression
Measurement: EC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 370.27, ALogP 3.76, HBA 3, HBD 1, PSA 57.61, QED 0.87
Compound (SMILES): O=c1c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2ncn1N1CCCCC1
InChIKey: SQMGMTABGQYJDL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor expressed in CHOK1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 440.33, ALogP 4.68, HBA 6, HBD 0, PSA 55.95, QED 0.46
Compound (SMILES): Cc1ccc(/C=C/C(=O)Nc2ccc3nc(N(C)CCN(C)C)cc(C)c3c2)cc1
InChIKey: ACSLJTYYCFGVHX-JLHYYAGUSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of human MCH1 receptor by SPA assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 402.54, ALogP 4.5, HBA 4, HBD 1, PSA 48.47, QED 0.59
Compound (SMILES): O=C(O)CC(Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1cnc(C2CC2)s1
InChIKey: YTKGKCKBCJZBIX-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of Integrin alpha-2b-beta-3 receptor by SPRA assay
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 453.57, ALogP 4.13, HBA 8, HBD 2, PSA 114.03, QED 0.47
Compound (SMILES): O=C(O)CC(Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1cnn(-c2ccccc2)c1
InChIKey: AZPMNBDRAVVHOL-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of Integrin alpha-2b-beta-3 receptor by SPRA assay
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 472.55, ALogP 3.98, HBA 8, HBD 2, PSA 118.96, QED 0.36
Compound (SMILES): O=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCNCC1
InChIKey: DDQGJTMUAYKRHB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 348.41, ALogP 1.56, HBA 4, HBD 2, PSA 78.09, QED 0.75
Compound (SMILES): CC(C)(CC(=O)O)Cc1nc(CCCc2ccc3c(n2)NCCC3)no1
InChIKey: ZSWVWJIZHBEHGJ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of Integrin alpha-2b-beta-3 receptor by SPRA assay
Measurement: IC50 = 12607 nM (pChEMBL 4.900000095367432)
Descriptors: MW 358.44, ALogP 3.04, HBA 6, HBD 2, PSA 101.14, QED 0.75
Compound (SMILES): CCCC(C(=O)c1ccc(C(=O)OC)cc1)N1CCCC1
InChIKey: RUCXEVOCSDADAL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H] dopamine uptake into human DAT expressed in HEK293 cells
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 289.38, ALogP 2.92, HBA 4, HBD 0, PSA 46.61, QED 0.6
Compound (SMILES): Oc1nsc(C2CCNCC2)c1CCC(c1ccccc1)c1ccccc1
InChIKey: OBQABQYFCKQGFL-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Displacement of [3H]muscimol from GABAA alpha-1-beta-3-gamma-2S in rat brain membrane
Measurement: Ki = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 378.54, ALogP 5.08, HBA 4, HBD 2, PSA 45.15, QED 0.63
Compound (SMILES): CCCC(C(=O)c1ccc(-c2cccs2)cc1)N1CCCC1
InChIKey: HEFDYDISPNHKAM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H] dopamine uptake into human DAT expressed in HEK293 cells
Measurement: IC50 = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 313.47, ALogP 4.86, HBA 3, HBD 0, PSA 20.31, QED 0.71
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCCCCBr)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: UOZGHCIJZMDPFA-LULZRBEKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 607.71, ALogP 7.84, HBA 4, HBD 2, PSA 66.76, QED 0.14
Compound (SMILES): CCCCN(CC#CC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1)CCCC
InChIKey: JCUNURGXJBYRFK-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 fusion protein expressed in baculovirus by ELISA
Measurement: IC50 = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 482, ALogP 6.01, HBA 5, HBD 2, PSA 70.15, QED 0.35
Compound (SMILES): O=C(C#CCN1CCOCC1)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: TURWKCNNQKWOTA-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 fusion protein expressed in baculovirus by ELISA
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 439.88, ALogP 3.44, HBA 6, HBD 2, PSA 79.38, QED 0.61
Compound (SMILES): CCCC(C(=O)c1ccc(Br)cc1)N1CCCC1
InChIKey: RAHKQMUBMIJUFG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H] dopamine uptake into human DAT expressed in HEK293 cells
Measurement: IC50 = 39.5 nM (pChEMBL 7.400000095367432)
Descriptors: MW 310.24, ALogP 3.9, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): CCCC(C(=O)c1ccc(I)cc1)N1CCCC1
InChIKey: QXBWECFEEZMKTN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H] dopamine uptake into human DAT expressed in HEK293 cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 357.24, ALogP 3.74, HBA 2, HBD 0, PSA 20.31, QED 0.59
Compound (SMILES): CCCC(C(=O)c1cccc(I)c1)N1CCCC1
InChIKey: NYDUTEZMPZHSRY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H] dopamine uptake into human DAT expressed in HEK293 cells
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 357.24, ALogP 3.74, HBA 2, HBD 0, PSA 20.31, QED 0.59
Compound (SMILES): CC(C)N(c1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(C(=O)NCC3CCCCO3)cc2C(=O)O)c1F)C(C)C.O=C(O)C(F)(F)F
InChIKey: MMXVTCDRSYJTRK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of FIIa
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 625.67, ALogP 5.85, HBA 8, HBD 4, PSA 160.09, QED 0.14
Compound (SMILES): CCN(CC)CCC#CC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: PKKRQPPSMXAKFM-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 fusion protein expressed in baculovirus by ELISA
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 439.92, ALogP 4.84, HBA 5, HBD 2, PSA 70.15, QED 0.52
Compound (SMILES): CCCCN(CC#CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1)CCCC
InChIKey: GHQPLJWMCNPRIH-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 fusion protein expressed in baculovirus by ELISA
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 482.99, ALogP 5.41, HBA 6, HBD 2, PSA 83.04, QED 0.38
Compound (SMILES): CCCC(CN1CCCC1)C(=O)c1ccc(C)cc1
InChIKey: CZICWAXMIHSKKP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 259.39, ALogP 3.69, HBA 2, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): COc1cccc([C@@H](c2ccc3c(c2)CN(CCC(=O)O)C3)N2C[C@@H](C)N(Cc3ccccc3)C[C@@H]2C)c1
InChIKey: JBRMBTUADMJWQH-FXZPAHAQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in myenteric plexus muscle from guinea pig
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 513.68, ALogP 5.17, HBA 5, HBD 1, PSA 56.25, QED 0.43
Compound (SMILES): Brc1cc(CN2CCCCC2)cc(Br)c1OCCCN1CCCCC1
InChIKey: LHICIPDDOYLSSA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from rat histamine H3 receptor in rat cortical hemispheres
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 474.28, ALogP 5.45, HBA 3, HBD 0, PSA 15.71, QED 0.49
Compound (SMILES): O=C(C#CCN1CCOCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1
InChIKey: QTRVZMFRXOALDJ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 fusion protein expressed in baculovirus by ELISA
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 440.87, ALogP 2.84, HBA 7, HBD 2, PSA 92.27, QED 0.6
Compound (SMILES): C[C@@H]1CN([C@@H](c2cccc(O)c2)c2ccc3c(c2)CN(CC(=O)O)CC3)[C@@H](C)CN1Cc1ccccc1
InChIKey: RADOBVBWYWWWKV-UDKTZTBJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in myenteric plexus muscle from guinea pig
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 499.66, ALogP 4.52, HBA 5, HBD 2, PSA 67.25, QED 0.5
Compound (SMILES): C[C@@H]1CN([C@@H](c2cccc(O)c2)c2ccc3c(c2)CN(CCC(=O)O)C3)[C@@H](C)CN1Cc1ccccc1
InChIKey: LWDBFMLELKVTQP-UDKTZTBJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in myenteric plexus muscle from guinea pig
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 499.66, ALogP 4.87, HBA 5, HBD 2, PSA 67.25, QED 0.46
Compound (SMILES): CCCC(CCC)C(=O)Nc1ccc(Oc2c(Cl)cc(CC(=O)O)cc2Cl)cc1Br
InChIKey: OOUBNAURBOKHOI-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Binding affinity to human thyroid hormone receptor beta 1
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 517.25, ALogP 7.33, HBA 3, HBD 2, PSA 75.63, QED 0.35
Compound (SMILES): CCCC(C(=O)c1ccc(C#N)cc1)N1CCCC1
InChIKey: AQQRGNNYEPRIIF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H] dopamine uptake into human DAT expressed in HEK293 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 256.35, ALogP 3.01, HBA 3, HBD 0, PSA 44.1, QED 0.76
Compound (SMILES): Cc1cnn2c(-c3cccc(-c4ccccc4C#N)c3)cnc2c1
InChIKey: VFZLFQOBMMOQQX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H] Ro15-1788 from recombinant human GABAA alpha2 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 310.36, ALogP 4.24, HBA 4, HBD 0, PSA 53.98, QED 0.56
Compound (SMILES): COc1cccc([C@@H](c2ccc3c(c2)CN(CCC(=O)O)CC3)N2C[C@@H](C)N(Cc3ccccc3)C[C@@H]2C)c1
InChIKey: XLNBMFNKGUOEFO-SQJKUQPUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in myenteric plexus muscle from guinea pig
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 527.71, ALogP 5.21, HBA 5, HBD 1, PSA 56.25, QED 0.41
Compound (SMILES): CCCC(C(=O)c1ccc(C)cc1)N1CCCC1
InChIKey: SWUVZKWCOBGPTH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H] dopamine uptake into human DAT expressed in HEK293 cells
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 245.37, ALogP 3.44, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CCC[C@@H](C(=O)c1ccc(C)cc1)N1CCCC1
InChIKey: SWUVZKWCOBGPTH-HNNXBMFYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H] dopamine uptake into human DAT expressed in HEK293 cells
Measurement: IC50 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 245.37, ALogP 3.44, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): Cc1cc(N2CCCN(C)CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: XCJZSOSDRGLOMF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of human MCH1 receptor by SPA assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 488.51, ALogP 4.6, HBA 6, HBD 1, PSA 66.93, QED 0.55
Compound (SMILES): Cc1cc(N2CCN(CCO)CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: BUMJLIRKJQBOKV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of human MCH1 receptor by SPA assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 504.51, ALogP 3.57, HBA 7, HBD 2, PSA 87.16, QED 0.49
Compound (SMILES): CCC[C@H](C(=O)c1ccc(C)cc1)N1CCCC1
InChIKey: SWUVZKWCOBGPTH-OAHLLOKOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H] dopamine uptake into human DAT expressed in HEK293 cells
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 245.37, ALogP 3.44, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CCCC(C(=O)c1ccccc1)N1CCCC1
InChIKey: YDIIDRWHPFMLGR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H] dopamine uptake into human DAT expressed in HEK293 cells
Measurement: IC50 = 52.3 nM (pChEMBL 7.28000020980835)
Descriptors: MW 231.34, ALogP 3.13, HBA 2, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): CCCC(C(=O)c1ccc(F)cc1)N1CCCC1
InChIKey: BQLSUBYYRRZHRK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H] dopamine uptake into human DAT expressed in HEK293 cells
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 249.33, ALogP 3.27, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): Cc1ccc(C(CC(=O)O)Cc2csc(CCCc3ccc4c(n3)NCCC4)n2)cc1
InChIKey: BWTGSGUCWZRNSU-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of Integrin alphaIIb Beta3 receptor by solid-phase receptor binding assay
Measurement: IC50 = 2004 nM (pChEMBL 5.699999809265137)
Descriptors: MW 435.59, ALogP 5.18, HBA 5, HBD 2, PSA 75.11, QED 0.48
Compound (SMILES): O=C(O)CC(Cc1csc(CCCc2ccc3c(n2)NCCC3)n1)c1cnc(-c2ccccc2)s1
InChIKey: OLQOZUUGUUUOMF-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of Integrin alphaIIb Beta3 receptor by solid-phase receptor binding assay
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 504.68, ALogP 6, HBA 7, HBD 2, PSA 88, QED 0.28
Compound (SMILES): Cc1cc(N(C)CCN(C)C)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12
InChIKey: HUINMAHGYCSHAO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of human MCH1 receptor by SPA assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 426.95, ALogP 4.21, HBA 5, HBD 1, PSA 57.7, QED 0.58
Compound (SMILES): CCCC(C(=O)c1ccc(NC(C)=O)cc1)N1CCCC1
InChIKey: DSIUMNNVBQZCEG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H] dopamine uptake into human DAT expressed in HEK293 cells
Measurement: IC50 = 67.9 nM (pChEMBL 7.170000076293945)
Descriptors: MW 288.39, ALogP 3.09, HBA 3, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): CCCC(C(=O)c1ccc(C(F)(F)F)cc1)N1CCCC1
InChIKey: OIZUHURZTLEFGZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: Ki = 959 nM (pChEMBL 6.019999980926514)
Descriptors: MW 299.34, ALogP 4.15, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CC#Cc1ccc(C(=O)C(CCC)N2CCCC2)cc1
InChIKey: FCINLQHPPAWABH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H] dopamine uptake into human DAT expressed in HEK293 cells
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 269.39, ALogP 3.51, HBA 2, HBD 0, PSA 20.31, QED 0.6
Compound (SMILES): COc1ccc(S(=O)(=O)NC[C@@H](O)[C@H](Cc2ccccc2)NCc2cc(Cl)ccc2-n2cnnn2)cc1
InChIKey: YDLJMVKRFGITPS-UKILVPOCSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 543.05, ALogP 2.36, HBA 9, HBD 3, PSA 131.26, QED 0.25
Compound (SMILES): CCCC(C(=O)c1ccccc1C)N1CCCC1
InChIKey: VVIVTDYOMWHKAE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H] dopamine uptake into human DAT expressed in HEK293 cells
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 245.37, ALogP 3.44, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CCCC(C(=O)c1ccc(-c2cccn2C)cc1)N1CCCC1
InChIKey: ROXOOMBIDGERBZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H] dopamine uptake into human DAT expressed in HEK293 cells
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 310.44, ALogP 4.14, HBA 3, HBD 0, PSA 25.24, QED 0.75
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCCO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: VWOCPYLNQOWOQM-PROZZQCMSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 516.76, ALogP 5.66, HBA 5, HBD 3, PSA 86.99, QED 0.33
Compound (SMILES): CC(C)C(=O)Nc1ccc(Oc2c(Cl)cc(CC(=O)O)cc2Cl)cc1Br
InChIKey: HHSRCUBLBZYJPA-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Binding affinity to human thyroid hormone receptor beta 1
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 461.14, ALogP 5.77, HBA 3, HBD 2, PSA 75.63, QED 0.57
Compound (SMILES): CCC(CC(=O)c1ccc(C)cc1)N1CCCC1
InChIKey: CCCKABNBMAAFTD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 245.37, ALogP 3.44, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CCC(CC(=O)c1ccc(Cl)c(Cl)c1)N1CCCC1
InChIKey: BQKRARPXRCZXGV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H] dopamine uptake into human DAT expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.23, ALogP 4.44, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): CCC(C)C(=O)Nc1ccc(Oc2c(Cl)cc(CC(=O)O)cc2Cl)cc1Br
InChIKey: MXHYBOCRTUHWOD-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Binding affinity to human thyroid hormone receptor beta 1
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 475.17, ALogP 6.16, HBA 3, HBD 2, PSA 75.63, QED 0.5
Compound (SMILES): CCCC(C)C(=O)Nc1ccc(Oc2c(Cl)cc(CC(=O)O)cc2Cl)cc1Br
InChIKey: QBMDICSETMGEGS-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Binding affinity to human thyroid hormone receptor beta 1
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 489.19, ALogP 6.55, HBA 3, HBD 2, PSA 75.63, QED 0.44
Compound (SMILES): N=C(N)c1ccc2[nH]c(Cc3ccccn3)nc2c1
InChIKey: MHSMXTLGYPLSJM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin in presence of Zn2+
Measurement: Ki = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 251.29, ALogP 1.83, HBA 3, HBD 3, PSA 91.44, QED 0.49
Compound (SMILES): CC(C)N(CC#CC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1)C(C)C
InChIKey: UMWZSZYWDMVROC-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 fusion protein expressed in baculovirus by ELISA
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 453.95, ALogP 5.23, HBA 5, HBD 2, PSA 70.15, QED 0.5
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(O)c(C)c1
InChIKey: DCBUVLALANAQKF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Effect on binding to ER in Ad5-wt-ER-infected HAECT1 cells by creatine kinase expression
Measurement: EC50 = 2135 nM (pChEMBL 5.670000076293945)
Descriptors: MW 291.37, ALogP 2.92, HBA 3, HBD 1, PSA 57.61, QED 0.94
Compound (SMILES): CCN(c1ccc(O)cc1)S(=O)(=O)c1ccc(O)cc1
InChIKey: XIOFISRVDPPEEY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Effect on binding to ER in Ad5-wt-ER-infected HAECT1 cells by creatine kinase expression
Measurement: EC50 = 1391 nM (pChEMBL 5.860000133514404)
Descriptors: MW 293.34, ALogP 2.31, HBA 4, HBD 2, PSA 77.84, QED 0.91
Compound (SMILES): CCC(CC)C(=O)Nc1ccc(Oc2c(Cl)cc(CC(=O)O)cc2Cl)cc1Br
InChIKey: YFEVUUNMUSDKFZ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Binding affinity to human thyroid hormone receptor beta 1
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 489.19, ALogP 6.55, HBA 3, HBD 2, PSA 75.63, QED 0.44
Compound (SMILES): O=C(C#CCCN1CCOCC1)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: OETCDAITXCDXIB-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 fusion protein expressed in baculovirus by ELISA
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 453.91, ALogP 3.83, HBA 6, HBD 2, PSA 79.38, QED 0.57
Compound (SMILES): CN(C)CCCOc1c(Br)cc(CCN(C)C)cc1Br
InChIKey: LWENJEAGCYZOBC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-[3H]methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 408.18, ALogP 3.65, HBA 3, HBD 0, PSA 15.71, QED 0.61
Compound (SMILES): CN(C)CCCOc1c(Br)cc(CN(C)C)cc1Br
InChIKey: KGLTWRMVGAXYDZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from rat histamine H3 receptor in rat cortical hemispheres
Measurement: Ki = 319 nM (pChEMBL 6.5)
Descriptors: MW 394.15, ALogP 3.6, HBA 3, HBD 0, PSA 15.71, QED 0.66
Compound (SMILES): CN(C)CCCOc1ccc(CN(C)C)cc1
InChIKey: BPXZGIUFHOBASJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from rat histamine H3 receptor in rat cortical hemispheres
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 236.36, ALogP 2.08, HBA 3, HBD 0, PSA 15.71, QED 0.67
Compound (SMILES): CC(C)N(CC#CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1)C(C)C
InChIKey: QAWQPXUVEVTPDR-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 fusion protein expressed in baculovirus by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 454.94, ALogP 4.62, HBA 6, HBD 2, PSA 83.04, QED 0.53
Compound (SMILES): C[C@@H]1CN([C@@H](c2cccc(O)c2)c2ccc3c(c2)CN(C(=O)c2ccccc2C(=O)O)C3)[C@@H](C)CN1Cc1ccccc1
InChIKey: WHLHPAOIEWMCRA-ISVMRZDUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in myenteric plexus muscle from guinea pig
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 575.71, ALogP 5.93, HBA 5, HBD 2, PSA 84.32, QED 0.28
Compound (SMILES): CC(CC(=O)O)Cc1nc(CCCc2ccc3c(n2)NCCC3)no1
InChIKey: BOFNJGKNSVAYQM-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of Integrin alpha-2b-beta-3 receptor by SPRA assay
Measurement: IC50 = 9298 nM (pChEMBL 5.03000020980835)
Descriptors: MW 344.42, ALogP 2.65, HBA 6, HBD 2, PSA 101.14, QED 0.76
Compound (SMILES): CN(C)CCCOc1ccc(CN2CCCCC2)cc1
InChIKey: QUUUOVGZDVVVGL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from rat histamine H3 receptor in rat cortical hemispheres
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 276.42, ALogP 3, HBA 3, HBD 0, PSA 15.71, QED 0.71
Compound (SMILES): C[C@@H]1CN([C@@H](c2cccc(O)c2)c2ccc3c(c2)CN(CCC(=O)O)CC3)[C@@H](C)CN1Cc1ccccc1
InChIKey: LSPFSEDULXVHTC-FXZPAHAQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Agonist activity at kappa opioid receptor in myenteric plexus muscle from guinea pig
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 513.68, ALogP 4.91, HBA 5, HBD 2, PSA 67.25, QED 0.45
Compound (SMILES): CC[C@@H](C)[C@@H](NS(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
InChIKey: XDFIVMCCYJGRCH-PRHODGIISA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by MACK assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 318.37, ALogP 1.33, HBA 4, HBD 3, PSA 95.5, QED 0.54
Compound (SMILES): CC1CCc2ccccc2N1S(=O)(=O)c1ccc(O)cc1
InChIKey: GYXGYVATPNOGIQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Effect on binding to ER in Ad5-wt-ER-infected HAECT1 cells by creatine kinase expression
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 303.38, ALogP 2.92, HBA 3, HBD 1, PSA 57.61, QED 0.93
Compound (SMILES): O=C(O)CC(Cc1csc(CCCc2ccc3c(n2)NCCC3)n1)c1cnc(C2CC2)s1
InChIKey: NYFWULSTXJLATO-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphaV Beta6 receptor in HT29 cells by solid-phase receptor binding assay
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 468.65, ALogP 5.21, HBA 7, HBD 2, PSA 88, QED 0.42
Compound (SMILES): Cc1cnn2c(-c3cccc(-c4ccccc4C#N)c3)cnc2n1
InChIKey: BNQJKHFCSDKTCD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H] Ro15-1788 from recombinant human GABAA alpha2 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 311.35, ALogP 3.64, HBA 5, HBD 0, PSA 66.87, QED 0.57
Compound (SMILES): N#Cc1cc(F)ccc1-c1cc(-c2cnc3nc(C(F)(F)F)cnn23)ccc1F
InChIKey: BCLNCXBDWXPRAH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H] Ro15-1788 from recombinant human GABAA alpha2 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 401.3, ALogP 4.63, HBA 5, HBD 0, PSA 66.87, QED 0.46
Compound (SMILES): CO/C=C\[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIKey: OTRGSZVOULSZGL-QXDPCNRKSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: IC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 332.48, ALogP 3.81, HBA 3, HBD 2, PSA 49.69, QED 0.6
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4ccc(F)cc4C#N)c3)cnc2n1
InChIKey: VMDKDKVHHDTDAL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H] Ro15-1788 from recombinant human GABAA alpha2 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 391.38, ALogP 3.84, HBA 6, HBD 1, PSA 87.1, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](C(=O)NO)C(C)C)cc1F
InChIKey: GLWRDMJBAPKBEG-LLVKDONJSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by MACK assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 304.34, ALogP 0.94, HBA 4, HBD 3, PSA 95.5, QED 0.56
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)CCc1ccccc1)C(=O)NO
InChIKey: NTGRIGCAFDWJFQ-GFCCVEGCSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by MACK assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 300.38, ALogP 0.68, HBA 4, HBD 3, PSA 95.5, QED 0.51
Compound (SMILES): CO/C=C/[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIKey: OTRGSZVOULSZGL-IUQAPEEWSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: IC50 = 1299 nM (pChEMBL 5.889999866485596)
Descriptors: MW 332.48, ALogP 3.81, HBA 3, HBD 2, PSA 49.69, QED 0.6
Compound (SMILES): C/C=C\[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIKey: IPSPNXNCRNDAPA-BMYYSNIYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 316.49, ALogP 4.23, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@@]43CO)C1CC[C@@H]2O
InChIKey: KPTQFNUKAKVGSS-JFBBCUFTSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: IC50 = 1754 nM (pChEMBL 5.760000228881836)
Descriptors: MW 306.45, ALogP 2.64, HBA 3, HBD 3, PSA 60.69, QED 0.65
Compound (SMILES): Cc1cc(S(=O)(=O)N[C@@H](C(=O)NO)C2CCC2)ccc1F
InChIKey: YOWWUFPMKAGYMS-GFCCVEGCSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by MACK assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 316.35, ALogP 1.09, HBA 4, HBD 3, PSA 95.5, QED 0.56
Compound (SMILES): C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@@]43C=O)C1CC[C@@H]2O
InChIKey: IRNLFVXNWANNEL-JFBBCUFTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Effect on transactivation of ALP gene expression in HEK293 cells transfected with hERalpha
Measurement: EC50 = 844 nM (pChEMBL 6.070000171661377)
Descriptors: MW 304.43, ALogP 2.85, HBA 3, HBD 2, PSA 57.53, QED 0.58
Compound (SMILES): C=C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@]2(C)O
InChIKey: HZJNRURPDVTSAA-XZXJUTCTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Effect on transactivation of ALP gene expression in HEK293 cells transfected with hERalpha
Measurement: EC50 = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 316.49, ALogP 4.23, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): C#C[C@]1(O)CCC2C3CC=C4C[C@@H](O)CC[C@]4(C=C)C3CC[C@@]21C
InChIKey: XEWBKAVLKISZRR-ALTMMPCJSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Effect on transactivation of ALP gene expression in HEK293 cells transfected with hERalpha
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 326.48, ALogP 3.84, HBA 2, HBD 2, PSA 40.46, QED 0.57
Compound (SMILES): CCCCNC(CCC)C(=O)c1ccc(Cl)c(Cl)c1
InChIKey: HYMIOQDNASQILW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H] dopamine uptake into human DAT expressed in HEK293 cells
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 302.25, ALogP 4.73, HBA 2, HBD 1, PSA 29.1, QED 0.56
Compound (SMILES): Cc1cc(S(=O)(=O)N[C@@H](C(=O)NO)C2CCCC2)ccc1F
InChIKey: CUHXSENFQJVQEB-CYBMUJFWSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by MACK assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 330.38, ALogP 1.48, HBA 4, HBD 3, PSA 95.5, QED 0.56
Compound (SMILES): Cc1cc(S(=O)(=O)N[C@@H](C(=O)NO)C2CCCCC2)ccc1F
InChIKey: IIQSQAQWNDFQLF-CQSZACIVSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by MACK assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 344.41, ALogP 1.87, HBA 4, HBD 3, PSA 95.5, QED 0.56
Compound (SMILES): O=C(O)CC(Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1cccnc1
InChIKey: UMSKKXXFLOGWFX-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of Integrin alpha-2b-beta-3 receptor by SPRA assay
Measurement: IC50 = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 407.47, ALogP 3.19, HBA 7, HBD 2, PSA 114.03, QED 0.56
Compound (SMILES): CC(F)(F)Cn1cnc2c(-c3ccc(Cl)cc3)n(-c3ccccc3Cl)nc2c1=O
InChIKey: UDTAPYABKMLLTD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor expressed in CHOK1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 435.26, ALogP 5.21, HBA 5, HBD 0, PSA 52.71, QED 0.44
Compound (SMILES): CCCC(C(=O)c1ccc(Cl)c(Cl)c1)N1CCCCC1
InChIKey: OVEGFFRUJIZDSI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H] dopamine uptake into human DAT expressed in HEK293 cells
Measurement: IC50 = 666 nM (pChEMBL 6.179999828338623)
Descriptors: MW 314.26, ALogP 4.83, HBA 2, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): CC[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2nc(N)sc12
InChIKey: RWUQUOUNNCHFDU-SECBINFHSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 expressed in HEK 293 by SPA
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 397.48, ALogP 3.42, HBA 8, HBD 3, PSA 96.95, QED 0.42
Compound (SMILES): O=c1c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2ncn1CCC(F)(F)F
InChIKey: OFPRBSYTNZENRC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor expressed in CHOK1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 453.25, ALogP 5.51, HBA 5, HBD 0, PSA 52.71, QED 0.41
Compound (SMILES): CCCn1cnc2c(-c3ccc(Cl)cc3)n(-c3ccccc3Cl)nc2c1=O
InChIKey: ZAXLGOKJJSFMKC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor expressed in CHOK1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 399.28, ALogP 4.97, HBA 5, HBD 0, PSA 52.71, QED 0.49
Compound (SMILES): CC(C)(CO)Nc1nc(SCc2cccc(F)c2F)nc2nc(N)sc12
InChIKey: UTDWJMBRBOKFJV-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 expressed in HEK 293 by SPA
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 397.48, ALogP 3.42, HBA 8, HBD 3, PSA 96.95, QED 0.43
Compound (SMILES): C#CC(CC(=O)O)Cc1nc(CCCc2ccc3c(n2)NCCC3)no1
InChIKey: KZYLTZUXEHTOHA-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of Integrin alpha-2b-beta-3 receptor by SPRA assay
Measurement: IC50 = 1217 nM (pChEMBL 5.920000076293945)
Descriptors: MW 354.41, ALogP 2.26, HBA 6, HBD 2, PSA 101.14, QED 0.7
Compound (SMILES): O=C(O)c1ccc(/N=C/c2c(O)ccc3oc4c(c23)CCCC4)cc1
InChIKey: LRXFKEUZIPSQTJ-SRZZPIQSSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 335.36, ALogP 4.47, HBA 4, HBD 2, PSA 83.03, QED 0.69
Compound (SMILES): O=C(O)CC(Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1ccccc1
InChIKey: LAKQAEHCCWPUIS-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of Integrin alpha-2b-beta-3 receptor by SPRA assay
Measurement: IC50 = 747 nM (pChEMBL 6.130000114440918)
Descriptors: MW 406.49, ALogP 3.8, HBA 6, HBD 2, PSA 101.14, QED 0.56
Compound (SMILES): O=C(O)CC(Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1cccc(F)c1
InChIKey: MXSJSHDIEDILST-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of Integrin alpha-2b-beta-3 receptor by SPRA assay
Measurement: IC50 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 424.48, ALogP 3.94, HBA 6, HBD 2, PSA 101.14, QED 0.54
Compound (SMILES): CCOC(=O)C1CCN(CCC(=O)Nc2cc(C)cc(C)c2)CC1
InChIKey: JHALSLBAXTWTGD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of 12-hLO
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.44, ALogP 2.91, HBA 4, HBD 1, PSA 58.64, QED 0.81
Compound (SMILES): O=C(O)CC(Cc1csc(CCCc2ccc3c(n2)NCCC3)n1)c1ccc(F)c(F)c1
InChIKey: QCZXVUVLNOHNFI-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of Integrin alphaIIb Beta3 receptor by solid-phase receptor binding assay
Measurement: IC50 = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 457.55, ALogP 5.15, HBA 5, HBD 2, PSA 75.11, QED 0.46
Compound (SMILES): COc1c(O)c(C(C)=O)c(OCc2ccc(Cl)cc2)c2ccoc12
InChIKey: DPURAGOSIHFKPV-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09470
Assay: Effect on blockade of Kv1.1 channel
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 346.77, ALogP 4.58, HBA 5, HBD 1, PSA 68.9, QED 0.68
Compound (SMILES): CC(CC(=O)O)(Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1ccccc1
InChIKey: FFRGJAHDODNWQF-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of Integrin alpha-2b-beta-3 receptor by SPRA assay
Measurement: IC50 = 35774 nM (pChEMBL 4.449999809265137)
Descriptors: MW 420.51, ALogP 3.97, HBA 6, HBD 2, PSA 101.14, QED 0.54
Compound (SMILES): CC(CC(=O)O)(Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1cccnc1
InChIKey: QYRCHDXNDRSUDT-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of Integrin alpha-2b-beta-3 receptor by SPRA assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 421.5, ALogP 3.37, HBA 7, HBD 2, PSA 114.03, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CCCCC(=O)N2CCN(c3ccccc3OC)CC2)CC1
InChIKey: WFLALTWWJVKVET-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of 12-hLO
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 494.64, ALogP 3.26, HBA 6, HBD 0, PSA 65.56, QED 0.5
Compound (SMILES): C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@@]43/C=C\Br)C1CC[C@@H]2O
InChIKey: REWRFXZVVOUSFK-ZIQYJYPFSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 381.35, ALogP 4.56, HBA 2, HBD 2, PSA 40.46, QED 0.65
Compound (SMILES): COCc1ncc(C(CC(=O)O)Cc2csc(CCCc3ccc4c(n3)NCCC4)n2)s1
InChIKey: YKGDXSKYOQQGRW-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphaV Beta3 receptor by solid-phase receptor binding assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 472.64, ALogP 4.48, HBA 8, HBD 2, PSA 97.23, QED 0.42
Compound (SMILES): O=C(O)CC1(Cc2nc(CCCc3ccc4c(n3)NCCC4)no2)CCCC1
InChIKey: OBHBFDCVMSMICC-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of Integrin alpha-2b-beta-3 receptor by SPRA assay
Measurement: IC50 = 8130 nM (pChEMBL 5.090000152587891)
Descriptors: MW 384.48, ALogP 3.58, HBA 6, HBD 2, PSA 101.14, QED 0.72
Compound (SMILES): C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@@]43/C=C/Br)C1CC[C@@H]2O
InChIKey: REWRFXZVVOUSFK-ALBGZISYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 381.35, ALogP 4.56, HBA 2, HBD 2, PSA 40.46, QED 0.65
Compound (SMILES): C[C@@H]1CN([C@@H](c2cccc(O)c2)c2ccc3c(c2)CN(C(=O)C(=O)O)CC3)[C@@H](C)CN1Cc1ccccc1
InChIKey: XUYXSBCTKCHFMO-BXOOBUKZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Agonist activity at kappa opioid receptor in myenteric plexus muscle from guinea pig
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 513.64, ALogP 4.05, HBA 5, HBD 2, PSA 84.32, QED 0.5
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)Cc1cccc(Cl)c1)C(=O)NO
InChIKey: FHLZXLVGNGRIFX-LLVKDONJSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by MACK assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 320.8, ALogP 1.29, HBA 4, HBD 3, PSA 95.5, QED 0.54
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: BZEPBPRZWQIWJB-CQSZACIVSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by MACK assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 344.43, ALogP 1.67, HBA 5, HBD 3, PSA 104.73, QED 0.36
Compound (SMILES): COc1cc(CCCN2CCOCC2)ccc1-c1ccc(C(=O)NS(=O)(=O)c2ccc(N[C@@H](CSc3ccccc3)CC(=O)N(C)C)c([N+](=O)[O-])c2)cc1
InChIKey: REHZPUBHLVXFPB-WJOKGBTCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-XL by fluorescence polarization assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 775.95, ALogP 5.71, HBA 11, HBD 2, PSA 160.42, QED 0.08
Compound (SMILES): O=C(O)CC(Cc1csc(CCCc2ccc3c(n2)NCCC3)n1)c1cccc(F)c1
InChIKey: UVNKAYDKTALKMK-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphaV Beta3 receptor by solid-phase receptor binding assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 439.56, ALogP 5.01, HBA 5, HBD 2, PSA 75.11, QED 0.49
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4c(F)cccc4C#N)c3)cnc2n1
InChIKey: PCZLQMGFNUNVOM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H] Ro15-1788 from recombinant human GABAA alpha2 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 391.38, ALogP 3.84, HBA 6, HBD 1, PSA 87.1, QED 0.57
Compound (SMILES): Cc1cc(S(=O)(=O)N[C@@H](C(=O)NO)C(C)C)ccc1OCc1ccccc1
InChIKey: QKHMHGZECWECGY-GOSISDBHSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by MACK assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 392.48, ALogP 2.38, HBA 5, HBD 3, PSA 104.73, QED 0.47
Compound (SMILES): Cc1cc(S(=O)(=O)N[C@@H](C(=O)NO)c2ccccc2)ccc1F
InChIKey: BMHYZABJTWKYPO-CQSZACIVSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by MACK assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 338.36, ALogP 1.66, HBA 4, HBD 3, PSA 95.5, QED 0.57
Compound (SMILES): O=C(O)CC(Cc1csc(CCCc2ccc3c(n2)NCCC3)n1)c1cnc(-c2ccc(Cl)cc2)s1
InChIKey: JMPYJQPICLIXCK-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of Integrin alphaIIb Beta3 receptor by solid-phase receptor binding assay
Measurement: IC50 = 559 nM (pChEMBL 6.25)
Descriptors: MW 539.13, ALogP 6.65, HBA 7, HBD 2, PSA 88, QED 0.23
Compound (SMILES): Cc1nc2cc(C(CC(=O)O)Cc3csc(CCCc4ccc5c(n4)NCCC5)n3)ccc2s1
InChIKey: ZNERAUDQUULBOO-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of Integrin alphaIIb Beta3 receptor by solid-phase receptor binding assay
Measurement: IC50 = 95.1 nM (pChEMBL 7.019999980926514)
Descriptors: MW 492.67, ALogP 5.79, HBA 7, HBD 2, PSA 88, QED 0.31
Compound (SMILES): O=c1c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2ncn1Cc1ccccc1
InChIKey: VOXLJAMLZROGPM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor expressed in CHOK1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 447.33, ALogP 5.6, HBA 5, HBD 0, PSA 52.71, QED 0.36
Compound (SMILES): O=c1c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2ncn1CC(F)(F)F
InChIKey: KRDSFDHCRNWEMI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor expressed in CHOK1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 439.22, ALogP 5.12, HBA 5, HBD 0, PSA 52.71, QED 0.45
Compound (SMILES): Cc1cc(S(=O)(=O)N[C@@H](C(=O)NO)C2CCOCC2)ccc1F
InChIKey: LUCFRFDOOYLALP-CYBMUJFWSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by MACK assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 346.38, ALogP 0.71, HBA 5, HBD 3, PSA 104.73, QED 0.54
Compound (SMILES): Cc1cc(S(=O)(=O)N[C@@H](C(=O)NO)C2CCOC2)ccc1F
InChIKey: ARFOOIMUTJVXJA-FFFFSGIJSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by MACK assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 332.35, ALogP 0.32, HBA 5, HBD 3, PSA 104.73, QED 0.53
Compound (SMILES): CC[C@H](C)[C@@H](NS(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
InChIKey: XDFIVMCCYJGRCH-QPUJVOFHSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by MACK assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 318.37, ALogP 1.33, HBA 4, HBD 3, PSA 95.5, QED 0.54
Compound (SMILES): O=C(CSc1nnc2ccc3ccccc3n12)NCCc1ccccc1
InChIKey: YPPJLQGRWPRHHY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of 12-hLO
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.46, ALogP 3.33, HBA 5, HBD 1, PSA 59.29, QED 0.53
Compound (SMILES): O=S(=O)(c1ccc(O)cc1)N(c1ccccc1)C1CCCCC1
InChIKey: INJVHCJLNBTEGC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Effect on binding to ER in Ad5-wt-ER-infected HAECT1 cells by creatine kinase expression
Measurement: EC50 = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 331.44, ALogP 3.92, HBA 3, HBD 1, PSA 57.61, QED 0.92
Compound (SMILES): O=S(=O)(c1ccc(O)cc1)N(Cc1ccccc1)c1ccccc1
InChIKey: IXILNJSCQSTWEB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Effect on binding to ER in Ad5-wt-ER-infected HAECT1 cells by creatine kinase expression
Measurement: EC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 339.42, ALogP 3.79, HBA 3, HBD 1, PSA 57.61, QED 0.77
Compound (SMILES): CN(C)CCCOc1ccc(CCN(C)C)cc1
InChIKey: DXZMBOOTLSIFGN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from rat histamine H3 receptor in rat cortical hemispheres
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 250.39, ALogP 2.12, HBA 3, HBD 0, PSA 15.71, QED 0.66
Compound (SMILES): CC(=O)N(Cc1cccnc1)[C@@H](C(=O)NO)C(C)C
InChIKey: APTNUZYVCKRPOV-GFCCVEGCSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by MACK assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 265.31, ALogP 0.96, HBA 4, HBD 2, PSA 82.53, QED 0.61
Compound (SMILES): CCCCN(c1ccccc1)S(=O)(=O)c1ccc(O)cc1
InChIKey: PPNFXEDTKPJHLX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Effect on binding to ER in Ad5-wt-ER-infected HAECT1 cells by creatine kinase expression
Measurement: EC50 = 705 nM (pChEMBL 6.150000095367432)
Descriptors: MW 305.4, ALogP 3.39, HBA 3, HBD 1, PSA 57.61, QED 0.89