lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC(CN(Cc1cccc(Oc2cccc(C(F)(F)F)c2)c1)c1cccc(F)c1)C(F)(F)F
InChIKey: ITGPNZOEGLNTQZ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Concentration required for 50% inhibition of cholesteryl ester transfer protein in presence of buffer.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 473.39, ALogP 6.57, HBA 3, HBD 1, PSA 32.7, QED 0.39
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)C(N)=O)[nH]c3ccc(Cl)cc23)c1
InChIKey: UDJDZBKDACDLLY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 433.92, ALogP 2.87, HBA 4, HBD 3, PSA 122.12, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1.O=C(O)C(=O)O
InChIKey: FJEULEYUVHBLOR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 393.49, ALogP 2.89, HBA 5, HBD 0, PSA 53.09, QED 0.53
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/C=C/C=C/c2ccccc2)CC1
InChIKey: IOIJPOKENALSRI-VMUIEEQSSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 419.57, ALogP 3.98, HBA 4, HBD 1, PSA 44.81, QED 0.36
Compound (SMILES): O=C(O)CCC/C=C(/c1cccnc1)c1ccc2c(c1)CC(NS(=O)(=O)c1ccc(F)cc1)C2
InChIKey: ASLWQKCVXKAGOH-VVAXDPKNSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of the high affinity radiolabeled ligand [3H]- SQ-29548 from the PGH-2/TXA-2 receptor in human gel-filtered platelets.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 480.56, ALogP 4.35, HBA 4, HBD 2, PSA 96.36, QED 0.44
Compound (SMILES): COc1ccc(/C=C/C(=O)NCCCCN2CCN(c3ccccc3OC)CC2)cc1
InChIKey: PWYAMFWGADVMGC-SDNWHVSQSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 423.56, ALogP 3.44, HBA 5, HBD 1, PSA 54.04, QED 0.47
Compound (SMILES): CN1CCN(CC/C=C2/c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1
InChIKey: GFBKORZTTCHDGY-UWVJOHFNSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 443.64, ALogP 3.47, HBA 5, HBD 0, PSA 43.86, QED 0.6
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3ccc(Br)cc3)cc21
InChIKey: QHYRELLXJDJBHO-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 337.18, ALogP 4.12, HBA 3, HBD 0, PSA 42.85, QED 0.52
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3cccc(Br)c3)cc21
InChIKey: QJWHHMRBGUTLMX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Ability to inhibit Monoamine oxidase A enzyme
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 337.18, ALogP 4.12, HBA 3, HBD 0, PSA 42.85, QED 0.52
Compound (SMILES): N=C(N)c1ccc(C(=O)Nc2ccc3c(c2)CCC(CC(=O)O)C3=O)cn1
InChIKey: FHHKNJSJONAARK-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to purified human GPIIb-IIIa in ELISA
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 366.38, ALogP 1.84, HBA 5, HBD 4, PSA 146.23, QED 0.47
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(C2CCCCC2)N2CCNCC2)cc1
InChIKey: GNWZLSOWHKZQEB-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against human opioid receptor delta 1 using [125I]-[D-Ala2]-deltorphin II as radioligand
Measurement: IC50 = 98.4 nM (pChEMBL 7.010000228881836)
Descriptors: MW 357.54, ALogP 3.7, HBA 3, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2cccc3ccccc23)N2CCNCC2)cc1
InChIKey: GDQOGZJEMVCJCK-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against human opioid receptor delta 1 using [125I]-[D-Ala2]-deltorphin II as radioligand
Measurement: IC50 = 2.36 nM (pChEMBL 8.630000114440918)
Descriptors: MW 401.55, ALogP 4.32, HBA 3, HBD 1, PSA 35.58, QED 0.67
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccc3ccccc3c2)N2CCNCC2)cc1
InChIKey: MWVMUDNSSJWKEV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against human opioid receptor delta 1 using [125I]-[D-Ala2]-deltorphin II as radioligand
Measurement: IC50 = 7.63 nM (pChEMBL 8.119999885559082)
Descriptors: MW 401.55, ALogP 4.32, HBA 3, HBD 1, PSA 35.58, QED 0.67
Compound (SMILES): CN(C)CCCn1c2c(c3ccccc31)CCCCCC2
InChIKey: PLIGPBGDXASWPX-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 704.7 nM (pChEMBL 6.150000095367432)
Descriptors: MW 284.45, ALogP 4.25, HBA 2, HBD 0, PSA 8.17, QED 0.81
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2cccc(F)c2)N2CCNCC2)cc1
InChIKey: XKUBARQOTAUWNS-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against human opioid receptor delta 1 using [125I]-[D-Ala2]-deltorphin II as radioligand
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 369.48, ALogP 3.3, HBA 3, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): OC(CN(Cc1cccc(C2CCCC2)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIKey: RICDYPGUGQLMLN-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Concentration required for 50% inhibition of cholesteryl ester transfer protein in presence of buffer.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 455.52, ALogP 7.07, HBA 3, HBD 1, PSA 32.7, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)c3ccccc3C2=O)CC1.O=C(O)C(=O)O
InChIKey: CYJSKRQQVNFOIJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 379.46, ALogP 2.5, HBA 5, HBD 0, PSA 53.09, QED 0.72
Compound (SMILES): O=C(O)CCC/C=C(/c1cccnc1)c1ccc2c(c1)CCC(NS(=O)(=O)c1ccc(Cl)cc1)C2
InChIKey: KHQYDHFXPAZDBK-MBAGFTIUSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of the high affinity radiolabeled ligand [3H]- SQ-29548 from the PGH-2/TXA-2 receptor in human gel-filtered platelets.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 511.04, ALogP 5.26, HBA 4, HBD 2, PSA 96.36, QED 0.38
Compound (SMILES): CNC(=O)CCC/C=C(\c1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1
InChIKey: YERVHMNPCKNRIB-KXEZBXAJSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of the high affinity radiolabeled ligand [3H]- SQ-29548 from the PGH-2/TXA-2 receptor in human gel-filtered platelets.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 498.05, ALogP 4.6, HBA 4, HBD 2, PSA 88.16, QED 0.38
Compound (SMILES): Cc1cc(=O)c(-c2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: YUVRVXXCTMNNES-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition concentration against cyclooxygenase-1 (COX-1) in human whole blood
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.4, ALogP 3.69, HBA 4, HBD 0, PSA 64.35, QED 0.73
Compound (SMILES): CC(C)C(NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)P(=O)(OCc1ccccc1)OCc1ccccc1
InChIKey: RUBLUQHCYUNTHL-KWRHIPAJSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: inhibitory activity measured against recombinant human Calpain-I receptor
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 642.69, ALogP 6.82, HBA 7, HBD 2, PSA 120.03, QED 0.13
Compound (SMILES): CC(C)Cc1cccc(CN(CC(O)C(F)(F)F)c2cccc(Oc3ccccc3)c2)c1
InChIKey: PLHQHZARAHITPN-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Concentration required for 50% inhibition of cholesteryl ester transfer protein in presence of buffer.
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 443.51, ALogP 6.61, HBA 3, HBD 1, PSA 32.7, QED 0.4
Compound (SMILES): CCOc1ccc(OC)cc1C(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: WLJPEWAQWSFJAC-QPJJXVBHSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition against 5-lipoxygenase in RBL-1 cells was determined
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 314.34, ALogP 3.4, HBA 5, HBD 2, PSA 75.99, QED 0.49
Compound (SMILES): COc1ccc(OC(C)C)cc1C(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: IPRFNLJZHHMLQI-QPJJXVBHSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition against 5-lipoxygenase in RBL-1 cells was determined
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 328.36, ALogP 3.79, HBA 5, HBD 2, PSA 75.99, QED 0.48
Compound (SMILES): O=C(CN1C2CCC1CC(c1ccccc1)C2)c1ccc(F)cc1
InChIKey: FUCSGPNUUZYBHR-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Binding to vesicular acetylcholine transporter of torpedo synaptic vesicles
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 323.41, ALogP 4.42, HBA 2, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): C=CC(O)CN(Cc1cccc(OC(F)(F)F)c1)c1cccc(Oc2ccccc2)c1
InChIKey: CARRCRVNGYBTJP-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Concentration required for 50% inhibition of cholesteryl ester transfer protein in presence of buffer.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 429.44, ALogP 5.93, HBA 4, HBD 1, PSA 41.93, QED 0.43
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc(Cl)cc2)ccc1O
InChIKey: KCTNGNPVURILGU-KRXBUXKQSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of EGFP-tagged human CXCR4 expressed in HEK293 cells assessed as inhibition of CXCL12-TR binding incubated for 5 mins prior to CXCL12-TR addition by FRET assay
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 288.73, ALogP 3.95, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): NCCc1cccc2c1ccn2S(=O)(=O)c1ccccc1
InChIKey: VNWSJGQXBGKBED-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity as displacement of [3H]5-HT binding to 5-hydroxytryptamine 6 receptor in HeLa cells.
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 300.38, ALogP 2.38, HBA 4, HBD 1, PSA 65.09, QED 0.8
Compound (SMILES): Fc1ccc2c(c1)N(Cc1cccc(OC(F)(F)C(F)F)c1)CC(C(F)(F)F)O2
InChIKey: UDCBSRNVHZHPOZ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Concentration required for 50% inhibition of cholesteryl ester transfer protein in presence of buffer.
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 427.29, ALogP 5.39, HBA 3, HBD 0, PSA 21.7, QED 0.6
Compound (SMILES): CCOc1ccc(OCC)c(C(=O)/C=C/c2ccc(O)c(O)c2)c1
InChIKey: LGNHKEZPOMJCTP-VMPITWQZSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition against 5-lipoxygenase in RBL-1 cells was determined
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 328.36, ALogP 3.79, HBA 5, HBD 2, PSA 75.99, QED 0.46
Compound (SMILES): CC(=O)OC(CN(Cc1cccc(C(F)(F)F)c1)c1cccc(F)c1)C(F)(F)F
InChIKey: UZOXGZIPJWPNMB-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Concentration required for 50% inhibition of cholesteryl ester transfer protein in presence of buffer.
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 423.33, ALogP 5.35, HBA 3, HBD 0, PSA 29.54, QED 0.46
Compound (SMILES): COc1cc(N(Cc2cccc(SC(F)(F)F)c2)C[C@@H](O)C(F)(F)F)cc(OC)c1OC
InChIKey: PKXHKSUTOFGDQB-QGZVFWFLSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant human CETP-mediated transfer of [3H]CE from HDL to LDL
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 485.45, ALogP 5.25, HBA 6, HBD 1, PSA 51.16, QED 0.39
Compound (SMILES): C=CCN1CCC(=C(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)CC1
InChIKey: FLCINJYFGQFRNS-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity on cloned opioid receptor delta 1 in human HEK293S cells using [125I]-[D-Ala2]-deltorphin II as radioligand.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 388.56, ALogP 5.25, HBA 2, HBD 0, PSA 23.55, QED 0.6
Compound (SMILES): OC(CN1C2CCC1CC(c1ccccc1)C2)c1ccc(Cl)c(Cl)c1
InChIKey: CDDODAHZNGOHJP-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Binding to vesicular acetylcholine transporter of torpedo synaptic vesicles
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 376.33, ALogP 5.44, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): COCC(C)[C@@H]1CC[C@@H](C)[C@](O)(C(=O)C(=O)N2[C@@H]3CCC[C@H]2C(=O)OCC(CO)COC3=O)C1
InChIKey: FQDRTTRJMQIQNG-DMOQIMQUSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Compound was evaluated for inhibitory activity against human FKBP-12 rotamase
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 483.56, ALogP 0.46, HBA 9, HBD 2, PSA 139.67, QED 0.41
Compound (SMILES): OC(CN1C2CCC1CC(c1ccccc1)C2)c1c(Cl)cccc1Cl
InChIKey: YZSQCQQXQNXTIO-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Binding to vesicular acetylcholine transporter of torpedo synaptic vesicles
Measurement: Ki = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 376.33, ALogP 5.44, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): COP(=O)(OC)C(=O)[C@@H](CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
InChIKey: HNGICAYULAKWAV-MUMRKEEXSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: inhibitory activity measured against recombinant human Calpain-I receptor
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 470.5, ALogP 3.87, HBA 7, HBD 2, PSA 120.03, QED 0.42
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCCCN)NC(=O)[C@H]2CCCCN2C1=O
InChIKey: IXSANGWVTZFLAC-UBLJBVQWSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Concentration required to displace 50% of [3H]oxytocin from rat uterine receptor.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 757.98, ALogP 2.31, HBA 7, HBD 4, PSA 174.25, QED 0.27
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(=O)O)NC(=O)[C@H]2CCCCN2C1=O
InChIKey: RWACFKPPGCUVNX-WZWKYWKBSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Concentration required to displace 50% of [3H]oxytocin from rat uterine receptor.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 744.89, ALogP 1.66, HBA 7, HBD 4, PSA 185.53, QED 0.31
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCCN)NC(=O)[C@H]2CCC=NN2C1=O
InChIKey: VIFMQSHLKCQLIU-HEESVJHSSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Concentration required to displace 50% of [3H]oxytocin from rat uterine receptor.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 781.96, ALogP 2, HBA 8, HBD 5, PSA 202.4, QED 0.22
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCCN)NC(=O)[C@H]2CCC=NN2C1=O
InChIKey: JDOMSHIFFAUNHK-FZTIRJJLSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Concentration required to displace 50% of [3H]oxytocin from rat uterine receptor.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 742.92, ALogP 1.52, HBA 8, HBD 4, PSA 186.61, QED 0.3
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)NCCCN3CCN(c4ccccc4OC)CC3)ccc2c1.O=C(O)C(=O)O
InChIKey: XMTZXXGGLDZXRN-BOXHHOBZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 461.61, ALogP 4.29, HBA 5, HBD 1, PSA 54.04, QED 0.48
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccccc2I)CC1
InChIKey: HDDXRHHMVMEBSC-OUKQBFOZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 519.43, ALogP 4.03, HBA 4, HBD 1, PSA 44.81, QED 0.31
Compound (SMILES): O=C1NC(=S)S/C1=C1\C(=O)Nc2ccc(F)cc21
InChIKey: BBAAXEBKKSKXHK-FPLPWBNLSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibitory activity against Plasmodium falciparum cyclin dependent protein kinase, Pfmrk
Measurement: IC50 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 280.3, ALogP 1.64, HBA 4, HBD 2, PSA 58.2, QED 0.56
Compound (SMILES): COc1ccc2c(c1)/C(=C1/SC(=S)NC1=O)C(=O)N2
InChIKey: UTIFPSGFLVZWBR-HJWRWDBZSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibitory activity against Plasmodium falciparum cyclin dependent protein kinase, Pfmrk
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 292.34, ALogP 1.51, HBA 5, HBD 2, PSA 67.43, QED 0.61
Compound (SMILES): N=C(N)c1ccc(C(=O)Nc2ccc3c(c2)CCC(CC(=O)O)C3=O)s1
InChIKey: GCRYUAABOLZAQH-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to purified human GPIIb-IIIa in ELISA
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 371.42, ALogP 2.5, HBA 5, HBD 4, PSA 133.34, QED 0.47
Compound (SMILES): OC(CN(Cc1cccc(Oc2ccccc2)c1)Cc1cccc(OC(F)(F)F)c1)C(F)(F)F
InChIKey: UUHFQOLFJDRABV-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 485.42, ALogP 6.3, HBA 4, HBD 1, PSA 41.93, QED 0.36
Compound (SMILES): O=C(O)CC1CCc2cc(NC(=O)OCC3CCNCC3)ccc2C1=O
InChIKey: PJXBRJQEOCEKEL-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to purified human GPIIb-IIIa in ELISA
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 360.41, ALogP 2.45, HBA 5, HBD 3, PSA 104.73, QED 0.74
Compound (SMILES): O=C(O)CC1CCc2cc(NC(=O)/C=C/C3CCNCC3)ccc2C1=O
InChIKey: FNHRZNMQPPDBFU-LZCJLJQNSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to purified human GPIIb-IIIa in ELISA
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 356.42, ALogP 2.4, HBA 4, HBD 3, PSA 95.5, QED 0.7
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2cccc3cnccc23)N2CCNCC2)cc1
InChIKey: WAXHVFCFNPHKLK-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against human opioid receptor delta 1 using [125I]-[D-Ala2]-deltorphin II as radioligand
Measurement: IC50 = 4.11 nM (pChEMBL 8.390000343322754)
Descriptors: MW 402.54, ALogP 3.71, HBA 4, HBD 1, PSA 48.47, QED 0.68
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccc3ncccc3c2)N2CCNCC2)cc1
InChIKey: UMUKUSUULMFBGJ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against human opioid receptor delta 1 using [125I]-[D-Ala2]-deltorphin II as radioligand
Measurement: IC50 = 61.6 nM (pChEMBL 7.210000038146973)
Descriptors: MW 402.54, ALogP 3.71, HBA 4, HBD 1, PSA 48.47, QED 0.68
Compound (SMILES): CCOP(=O)(C(=O)[C@@H](CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: RIGGLGOKXVTOSN-SPOAWSPFSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: inhibitory activity measured against recombinant human Calpain-I receptor
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 530.6, ALogP 5.03, HBA 6, HBD 2, PSA 110.8, QED 0.33
Compound (SMILES): CCCCOP(=O)(OCCCC)C(=O)[C@@H](CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
InChIKey: QYMIWXBHRKLVMG-WUBHUQEYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: inhibitory activity measured against recombinant human Calpain-I receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 554.67, ALogP 6.21, HBA 7, HBD 2, PSA 120.03, QED 0.15
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccccc2Cl)CC1.O=C(O)C(=O)O
InChIKey: OLNQKQKHBIUIME-UEIGIMKUSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 427.98, ALogP 4.08, HBA 4, HBD 1, PSA 44.81, QED 0.48
Compound (SMILES): Cc1ccc(C2CC3CCC(C2C(=O)Oc2ccccc2)N3C)cc1
InChIKey: HIQHQNWJRSNELD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the Dopamine transporter in rat striata by inhibition of 0.5 nM [3H]WIN-35428 binding
Measurement: IC50 = 3.26 nM (pChEMBL 8.489999771118164)
Descriptors: MW 335.45, ALogP 4.17, HBA 3, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): Cc1ccc(C2CC3CCC(C2C(=O)OC2CC2)N3C)cc1
InChIKey: LJQDDHCTODTELH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the Dopamine transporter in rat striata by inhibition of 0.5 nM [3H]WIN-35428 binding
Measurement: IC50 = 1.68 nM (pChEMBL 8.779999732971191)
Descriptors: MW 299.41, ALogP 3.27, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): Cc1ccc(C2CC3CCC(C2C(=O)OC2CCCC2)N3C)cc1
InChIKey: PSQGGMTYCHMOPL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the Dopamine transporter in rat striata by inhibition of 0.5 nM [3H]WIN-35428 binding
Measurement: IC50 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 327.47, ALogP 4.05, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCCCOC(=O)c1ccc(N)cc1
InChIKey: IUWVALYLNVXWKX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 193.25, ALogP 2.23, HBA 3, HBD 1, PSA 52.32, QED 0.45
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1ccc(C(F)(F)F)cc1
InChIKey: AIDSRAJOUOPSSB-UKTHLTGXSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibitory activity against Plasmodium falciparum cyclin dependent protein kinase, Pfmrk
Measurement: IC50 > 4300 nM (pChEMBL 5.367000102996826)
Descriptors: MW 289.26, ALogP 4.2, HBA 1, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): O=Nc1c(-c2c(O)[nH]c3ccccc23)[nH]c2ccccc12
InChIKey: FQCPPVRJPILDIK-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant aurora A kinase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 277.28, ALogP 4.42, HBA 3, HBD 3, PSA 81.24, QED 0.47
Compound (SMILES): O=C(O)CC1CCc2cc(NC(=O)COC3CCNCC3)ccc2C1=O
InChIKey: SZQHZHIPCJVCTP-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to purified human GPIIb-IIIa in ELISA
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 360.41, ALogP 1.61, HBA 5, HBD 3, PSA 104.73, QED 0.71
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccc3cccnc3c2)N2CCNCC2)cc1
InChIKey: BAFDHSPBWFCCGG-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against human opioid receptor delta 1 using [125I]-[D-Ala2]-deltorphin II as radioligand
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 402.54, ALogP 3.71, HBA 4, HBD 1, PSA 48.47, QED 0.68
Compound (SMILES): Cc1ccc2c(C(=O)O)c(O)c(O)c(C)c2c1
InChIKey: FHHJESSFWGDUOG-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: inhibitory activity against Human Lactate Dehydrogenase (LDH-M)
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 232.24, ALogP 2.57, HBA 3, HBD 3, PSA 77.76, QED 0.66
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccnc3ccccc23)N2CCNCC2)cc1
InChIKey: BCKXYAOTMKQPFC-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against human opioid receptor delta 1 using [125I]-[D-Ala2]-deltorphin II as radioligand
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 402.54, ALogP 3.71, HBA 4, HBD 1, PSA 48.47, QED 0.68
Compound (SMILES): COP(=O)(O)C(=O)[C@@H](CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
InChIKey: BPWLEQRWVUCPRO-QRWMCTBCSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: inhibitory activity measured against recombinant human Calpain-I receptor
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 456.48, ALogP 3.22, HBA 6, HBD 3, PSA 131.03, QED 0.41
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)c1c(O)cc(O)cc1O
InChIKey: CRBYNQCDRNZCNX-DUXPYHPUSA-N
Target: Arginase-1 (SINGLE PROTEIN), Bos taurus
UniProt: Q2KJ64
Assay: Inhibition of bovine liver arginase 1 using L-arginine as substrate incubated for 60 mins by OPA-p colorimetric assay
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 288.25, ALogP 2.11, HBA 6, HBD 5, PSA 118.22, QED 0.34
Compound (SMILES): Cn1c(Cl)c(Cl)c(-c2ccc(F)cc2)c1-c1ccc(S(C)(=O)=O)cc1
InChIKey: AKFSJAIZUSQWTP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Tested for inhibitory activity against Prostaglandin G/H synthase 2 from human
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 398.29, ALogP 5.21, HBA 3, HBD 0, PSA 39.07, QED 0.61
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)O
InChIKey: XGJGWYRHLPSMLW-ZYMOGRSISA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: inhibitory activity measured against recombinant human Calpain-I receptor
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 378.47, ALogP 2.94, HBA 4, HBD 3, PSA 104.73, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(Cl)cc1
InChIKey: NPDXBNMNUDCDHM-LREOWRDNSA-N
Target: Stromal cell-derived factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48061
Assay: Binding affinity to Texas Red-labelled CXCL12 (unknown origin) assessed as inhibition of CXCL12-Texas Red binding to EGFP-labeled human CXCR4 expressed in HEK293 cell membranes pre-incubated for 1 hr by FRET-based binding assay
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 274.7, ALogP 3.65, HBA 3, HBD 2, PSA 57.53, QED 0.51
Compound (SMILES): Cn1c(Br)c(Br)c(-c2ccc(F)cc2)c1-c1ccc(S(C)(=O)=O)cc1
InChIKey: QFDFHJQXZHCYDD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Tested for inhibitory activity against Prostaglandin G/H synthase 2 from human
Measurement: IC50 = 55670 nM (pChEMBL 4.25)
Descriptors: MW 487.19, ALogP 5.43, HBA 3, HBD 0, PSA 39.07, QED 0.49
Compound (SMILES): CS(=O)(=O)c1ccc(-c2[nH]c(C#N)cc2-c2ccc(F)cc2)cc1
InChIKey: GVPJNBGMXCNMDH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Tested for inhibitory activity against Prostaglandin G/H synthase 2 from human
Measurement: IC50 = 64400 nM (pChEMBL 4.190000057220459)
Descriptors: MW 340.38, ALogP 3.76, HBA 3, HBD 1, PSA 73.72, QED 0.79
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)F)c1)Cc1cccc(OC(F)(F)F)c1)C(F)(F)F
InChIKey: XFXPUWOLCHWDGB-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Concentration required for 50% inhibition of cholesteryl ester transfer protein in presence of buffer.
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 477.32, ALogP 5.41, HBA 4, HBD 1, PSA 41.93, QED 0.52
Compound (SMILES): OC(CN(Cc1cccc(C(O)(C(F)(F)F)C(F)(F)F)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIKey: GVJRUZDMACFHFH-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Concentration required for 50% inhibition of cholesteryl ester transfer protein in presence of buffer.
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 553.42, ALogP 6.72, HBA 4, HBD 2, PSA 52.93, QED 0.3
Compound (SMILES): O=C(O)CCC/C=C(\c1ccc(CCNS(=O)(=O)c2ccccc2)cc1)c1cccnc1
InChIKey: CPFQQGFWCIINTC-YSURURNPSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of the high affinity radiolabeled ligand [3H]- SQ-29548 from the PGH-2/TXA-2 receptor in human gel-filtered platelets.
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 450.56, ALogP 4.29, HBA 4, HBD 2, PSA 96.36, QED 0.42
Compound (SMILES): Cc1ccc(C2CC3CCC(C2C(=O)OC2CCC2)N3C)cc1
InChIKey: LBLVIDUIWXYVNG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the Dopamine transporter in rat striata by inhibition of 0.5 nM [3H]WIN-35428 binding
Measurement: IC50 = 3.74 nM (pChEMBL 8.430000305175781)
Descriptors: MW 313.44, ALogP 3.66, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): N=C(N)c1ccc(C(=O)Nc2ccc3c(c2)CCC(CC(=O)O)C3=O)c(F)c1
InChIKey: XNQTZNPDLAFJJK-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to purified human GPIIb-IIIa in ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 383.38, ALogP 2.58, HBA 4, HBD 4, PSA 133.34, QED 0.47
Compound (SMILES): N=C(N)c1cc(F)c(C(=O)Nc2ccc3c(c2)CCC(CC(=O)O)C3=O)c(F)c1
InChIKey: BNFSEAYFTNCGLP-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to purified human GPIIb-IIIa in ELISA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 401.37, ALogP 2.72, HBA 4, HBD 4, PSA 133.34, QED 0.45
Compound (SMILES): COc1ccc(-c2cc3c(nn2)-c2ccccc2C3=O)cc1OC
InChIKey: HLSUULIHORSRIE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Ability to inhibit Monoamine oxidase A enzyme
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 318.33, ALogP 3.37, HBA 5, HBD 0, PSA 61.31, QED 0.58
Compound (SMILES): CCCc1c(O)c(O)c(C(=O)O)c2cc(Cc3ccccc3)c(C)cc12
InChIKey: LVPYVYFMCKYFCZ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: inhibitory activity against Human Lactate Dehydrogenase (LDH-M)
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 350.41, ALogP 4.8, HBA 3, HBD 3, PSA 77.76, QED 0.58
Compound (SMILES): CN(C)CCc1cn(C(=O)c2ccccc2)c2ccc(O)cc12
InChIKey: UJELDYRUBKQNKE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity as displacement of [3H]5-HT binding to 5-hydroxytryptamine 6 receptor in HeLa cells.
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 308.38, ALogP 3.14, HBA 4, HBD 1, PSA 45.47, QED 0.81
Compound (SMILES): Cc1ccc(NC(=O)N2CCC3(C=Cc4ccccc43)CC2)cc1
InChIKey: ZRVVRLAPDXVKKO-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 318.42, ALogP 4.59, HBA 1, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): CS(=O)(=O)N1CCC2(C=Cc3ccccc32)CC1
InChIKey: SJFJQACKCDPJDX-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 263.36, ALogP 2.01, HBA 2, HBD 0, PSA 37.38, QED 0.78
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)c1ccccc1C(F)(F)F
InChIKey: TVNCZBWVGGYPTK-FNORWQNLSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition against 5-lipoxygenase in RBL-1 cells was determined
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 308.25, ALogP 4.01, HBA 3, HBD 2, PSA 57.53, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCc2ccc(/C(=C\C(=O)NCC(=O)O)c3cccnc3)cc2)cc1
InChIKey: NSSWDSHYFAAKHJ-HZHRSRAPSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of the high affinity radiolabeled ligand [3H]- SQ-29548 from the PGH-2/TXA-2 receptor in human gel-filtered platelets.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 479.56, ALogP 2.54, HBA 5, HBD 3, PSA 125.46, QED 0.38
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)P(C)(C)=O
InChIKey: CCKYNXXHXMXDIS-MUMRKEEXSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: inhibitory activity measured against recombinant human Calpain-I receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.51, ALogP 4.01, HBA 5, HBD 2, PSA 101.57, QED 0.51
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)c1ccc([N+](=O)[O-])cc1
InChIKey: RLTLXMGEFXLIFE-LREOWRDNSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition against 5-lipoxygenase in RBL-1 cells was determined
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 285.25, ALogP 2.9, HBA 5, HBD 2, PSA 100.67, QED 0.3
Compound (SMILES): Cc1ncccc1OC[C@H]1CCCN1C
InChIKey: RJVWDVTXZQWCCU-LLVKDONJSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Bindind affinity value obtained by measuring the displacement of radioligand [125I]alpha-bungarotoxin from K-28 cells stably express human Nicotinic acetylcholine receptor alpha7
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 206.29, ALogP 1.86, HBA 3, HBD 0, PSA 25.36, QED 0.75
Compound (SMILES): OC(CN(Cc1cccc(C(F)(F)F)c1)c1cccc(F)c1)C(F)(F)F
InChIKey: PJKBFQQTQSEBNP-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Concentration required for 50% inhibition of cholesteryl ester transfer protein in presence of buffer.
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 381.29, ALogP 4.77, HBA 2, HBD 1, PSA 23.47, QED 0.75
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1)C(F)(F)F
InChIKey: ZOXALLPUHZUAPV-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Concentration required for 50% inhibition of cholesteryl ester transfer protein in presence of buffer.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 463.3, ALogP 5.41, HBA 4, HBD 1, PSA 41.93, QED 0.56
Compound (SMILES): O=C(O)CCC/C=C(\c1ccc(CCNS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1)c1cccnc1
InChIKey: KVNYICIYEISPHS-ZXKDJJQISA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of the high affinity radiolabeled ligand [3H]- SQ-29548 from the PGH-2/TXA-2 receptor in human gel-filtered platelets.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 518.56, ALogP 5.31, HBA 4, HBD 2, PSA 96.36, QED 0.34
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3cc(Cl)cc(Cl)c3)cc21
InChIKey: GJFQNIZIFIUOHN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Ability to inhibit Monoamine oxidase A enzyme
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 327.17, ALogP 4.66, HBA 3, HBD 0, PSA 42.85, QED 0.51
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3cccc(Cl)c3)cc21
InChIKey: GBDGQUMCZLAFBK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Ability to inhibit Monoamine oxidase A enzyme
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 292.73, ALogP 4.01, HBA 3, HBD 0, PSA 42.85, QED 0.53
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccc(C)cc2)N2CCNCC2)cc1
InChIKey: DZRRVROYJXYKPV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against human opioid receptor delta 1 using [125I]-[D-Ala2]-deltorphin II as radioligand
Measurement: IC50 = 8.42 nM (pChEMBL 8.069999694824219)
Descriptors: MW 365.52, ALogP 3.47, HBA 3, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccc(Cl)cc2)N2CCNCC2)cc1
InChIKey: WGQLQLVNMRNWRA-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against human opioid receptor delta 1 using [125I]-[D-Ala2]-deltorphin II as radioligand
Measurement: IC50 = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 385.94, ALogP 3.82, HBA 3, HBD 1, PSA 35.58, QED 0.82
Compound (SMILES): OC(c1ccccc1)(c1ccccc1)C1CCNCC1
InChIKey: ZMISODWVFHHWNR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 267.37, ALogP 2.92, HBA 2, HBD 2, PSA 32.26, QED 0.9
Compound (SMILES): COc1ccc2c(c1)c(CCN(C)C)cn2S(=O)(=O)c1cccc(Cl)c1
InChIKey: HMVDWYPJGVKJPZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity as displacement of [3H]5-HT binding to 5-hydroxytryptamine 6 receptor in HeLa cells.
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 392.91, ALogP 3.64, HBA 5, HBD 0, PSA 51.54, QED 0.64
Compound (SMILES): CN(C)CCc1cccc2c1cc(C(=O)c1ccccc1)n2S(=O)(=O)c1ccccc1
InChIKey: PBBGIYKMAVNTAL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity as displacement of [3H]5-HT binding to 5-hydroxytryptamine 6 receptor in HeLa cells.
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 432.55, ALogP 4.21, HBA 5, HBD 0, PSA 59.38, QED 0.41
Compound (SMILES): O=S(=O)(NCCc1ccc(/C(=C\CCCc2nnn[nH]2)c2cccnc2)cc1)c1ccc(Cl)cc1
InChIKey: LQZKCALSANZAMX-ZXKDJJQISA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of the high affinity radiolabeled ligand [3H]- SQ-29548 from the PGH-2/TXA-2 receptor in human gel-filtered platelets.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 509.04, ALogP 4.22, HBA 6, HBD 2, PSA 113.52, QED 0.29
Compound (SMILES): Cc1ncccc1OC[C@H]1CCCN1
InChIKey: YRVIKLBSVVNSHF-SNVBAGLBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: In vitro binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 using [3H]cytisine in rat brain
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 192.26, ALogP 1.52, HBA 3, HBD 1, PSA 34.15, QED 0.79
Compound (SMILES): CCN(CCc1ccc(/C(=C\CCCC(=O)O)c2cccnc2)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WICGPTMBFXQNBE-IOXBOXJCSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of the high affinity radiolabeled ligand [3H]- SQ-29548 from the PGH-2/TXA-2 receptor in human gel-filtered platelets.
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 513.06, ALogP 5.67, HBA 4, HBD 1, PSA 87.57, QED 0.32
Compound (SMILES): CCCCS(=O)(=O)NCCc1ccc(/C(=C\CCCC(=O)O)c2cccnc2)cc1
InChIKey: TVMXSNRHWWGXFV-GZIVZEMBSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of the high affinity radiolabeled ligand [3H]- SQ-29548 from the PGH-2/TXA-2 receptor in human gel-filtered platelets.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 430.57, ALogP 4.03, HBA 4, HBD 2, PSA 96.36, QED 0.47
Compound (SMILES): N=C(N)c1ccc(C(=O)Nc2ccc3c(c2)CCC(CC(=O)O)C3=O)c(C(F)(F)F)c1
InChIKey: YDTUZWIQLFLWAK-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to purified human GPIIb-IIIa in ELISA
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 433.39, ALogP 3.46, HBA 4, HBD 4, PSA 133.34, QED 0.42
Compound (SMILES): N=C(N)c1ccc(C(=O)Nc2ccc3c(c2)CCC(CC(=O)O)C3=O)c(Cl)c1
InChIKey: CZEAWFMLBALEFP-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to purified human GPIIb-IIIa in ELISA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 399.83, ALogP 3.1, HBA 4, HBD 4, PSA 133.34, QED 0.45
Compound (SMILES): Cc1cc(=O)c(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)o1
InChIKey: CSSUZNLFUOMICW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition concentration against cyclooxygenase-2 (COX-2) in human whole blood
Measurement: IC50 = 9770 nM (pChEMBL 5.010000228881836)
Descriptors: MW 358.39, ALogP 3.82, HBA 4, HBD 0, PSA 64.35, QED 0.71
Compound (SMILES): Cc1cc(=O)c(Cc2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: ZEBIMMKAOCYZJL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition concentration against cyclooxygenase-2 (COX-2) in human whole blood
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 354.43, ALogP 3.61, HBA 4, HBD 0, PSA 64.35, QED 0.72
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccc(OC)cc2)N2CCNCC2)cc1
InChIKey: BKLZDRDOQQEQOQ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against human opioid receptor delta 1 using [125I]-[D-Ala2]-deltorphin II as radioligand
Measurement: IC50 = 8.13 nM (pChEMBL 8.09000015258789)
Descriptors: MW 381.52, ALogP 3.17, HBA 4, HBD 1, PSA 44.81, QED 0.8
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccccc2)N2CCN(C(C)=O)CC2)cc1
InChIKey: NZDDYXVQIGPPAR-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against human opioid receptor delta 1 using [125I]-[D-Ala2]-deltorphin II as radioligand
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 393.53, ALogP 3.42, HBA 3, HBD 0, PSA 43.86, QED 0.76
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2cccc(Oc3ccccc3)c2)CC1.O=C(O)C(=O)O
InChIKey: JWYZSOLQNKFASI-CMBBICFISA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 485.63, ALogP 5.22, HBA 5, HBD 1, PSA 54.04, QED 0.3
Compound (SMILES): CO[C@H]1c2cccc3c2c(cn3S(=O)(=O)c2ccc(C)cc2)C[C@@H]1N(C)C
InChIKey: IMWREOXJWBKCPU-FPOVZHCZSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity as displacement of [3H]5-HT binding to 5-hydroxytryptamine 6 receptor in HeLa cells.
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 384.5, ALogP 3.36, HBA 5, HBD 0, PSA 51.54, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc3c4c(cccc42)[C@H](O)[C@@H](N(C)C)C3)cc1
InChIKey: OVDROBGSEQOKQB-ICSRJNTNSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity as displacement of [3H]5-HT binding to 5-hydroxytryptamine 6 receptor in HeLa cells.
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 370.47, ALogP 2.71, HBA 5, HBD 1, PSA 62.54, QED 0.77
Compound (SMILES): CCC(CC)OC(=O)C1C(c2ccc(C)cc2)CC2CCC1N2C
InChIKey: SSMWNQCHCRSYNE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the Dopamine transporter in rat striata by inhibition of 0.5 nM [3H]WIN-35428 binding
Measurement: IC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 329.48, ALogP 4.29, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccc(C(C)(C)C)cc2)CC1.O=C(O)C(=O)O
InChIKey: BDCQVRFUTQVIGY-ZUQRMPMESA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 449.64, ALogP 4.72, HBA 4, HBD 1, PSA 44.81, QED 0.44
Compound (SMILES): CS(=O)(=O)c1ccc(-c2[nH]c(Br)cc2-c2ccc(F)cc2)cc1
InChIKey: MKTRJMGZCKBWGA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Tested for inhibitory activity against Prostaglandin G/H synthase 2 from human
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 394.26, ALogP 4.65, HBA 2, HBD 1, PSA 49.93, QED 0.7
Compound (SMILES): CSc1cc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)[nH]1
InChIKey: AVTAZMNGLZBENC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Tested for inhibitory activity against Prostaglandin G/H synthase 1 from ovine
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 361.46, ALogP 4.61, HBA 3, HBD 1, PSA 49.93, QED 0.69
Compound (SMILES): OC(CN(Cc1ccc(OC(F)(F)F)cc1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIKey: WVHGQUDCKQUUBX-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Concentration required for 50% inhibition of cholesteryl ester transfer protein in presence of buffer.
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 471.4, ALogP 6.31, HBA 4, HBD 1, PSA 41.93, QED 0.39
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)F)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIKey: STUPFEVEXRNAEM-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant human CETP-mediated transfer of [3H]CE from HDL to LDL
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 471.4, ALogP 6.31, HBA 4, HBD 1, PSA 41.93, QED 0.39