lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1Nc2cccnc2N(C(=O)C[C@@H]2CCCN3CCCCC23)c2ccccc21
InChIKey: HCDKOXNCGOEUPF-UCFFOFKASA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Displacement of [3H]methylscopolamine binding to muscarinic M3 receptor in submaxillary salivary glands of rats.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.49, ALogP 3.97, HBA 4, HBD 1, PSA 65.54, QED 0.84
Compound (SMILES): O=C1c2ccccc2-n2c(nc3cccnc32)CN1C[C@@H]1CCCN2CCCC[C@H]12
InChIKey: GRHLUCFHEZMWMY-FXAWDEMLSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Displacement of [3H]methylscopolamine binding to muscarinic M3 receptor in submaxillary salivary glands of rats.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.51, ALogP 3.64, HBA 5, HBD 0, PSA 54.26, QED 0.66
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N[C@H]2CCN(CCCOc3ccc(C(=O)C4CC4)cc3)C2)cc1
InChIKey: LZZBODFOSOSLCF-NRFANRHFSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to the human Histamine H1 receptor
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 453.56, ALogP 2.97, HBA 6, HBD 1, PSA 99.5, QED 0.44
Compound (SMILES): C[C@@]1(O)CCN(CCCOc2ccc(-c3ccc(C#N)cc3)cc2)C1
InChIKey: VOSJYQCPCAXSLK-OAQYLSRUSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to the human cortical histamine H2 receptor
Measurement: Ki = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 336.44, ALogP 3.45, HBA 4, HBD 1, PSA 56.49, QED 0.82
Compound (SMILES): CC(=O)N1Cc2cc(O)ccc2C[C@@H]1C(=O)N[C@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)C(C)C
InChIKey: FRYOMSQSMMVAIX-VCLLDZPSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]-DADLE binding to Opioid receptor delta 1 of rat brain tissue
Measurement: Ki > 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 507.68, ALogP 3.81, HBA 5, HBD 3, PSA 93.11, QED 0.55
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC[C@H]1Cc2ccc(O)cc2CN1
InChIKey: LJPJZWBRUZUDAA-BZPPDAAYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 of guinea pig brain
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 451.66, ALogP 4.03, HBA 5, HBD 4, PSA 67.76, QED 0.51
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1C(=O)CN(C)C
InChIKey: MPJMHWQKYUWWPT-UNHBOTDCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 of guinea pig brain
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 550.74, ALogP 3.35, HBA 6, HBD 3, PSA 96.35, QED 0.47
Compound (SMILES): CC(C)[C@@H](CN1CC[C@](C)(c2cccc(O)c2)[C@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1
InChIKey: ZLVXBBHTMQJRSX-PDJOKWROSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 of guinea pig brain
Measurement: Ki = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 465.64, ALogP 3.55, HBA 5, HBD 4, PSA 84.83, QED 0.52
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(C[C@H]1CCc2ccccc2C1)[C@H](O)C(=O)NO)C(N)=O
InChIKey: XJXBTXINGWHTHD-RJCAOGMDSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease (MMP-3)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 405.5, ALogP 0.68, HBA 5, HBD 5, PSA 141.75, QED 0.33
Compound (SMILES): COC(=O)[C@@H]1CN(Cc2ccccc2)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: LBZSRDGYAIZTDL-RTBURBONSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of high affinity uptake of [3H]NE by norepinephrine transporter in nerve endings obtained from rat brain.
Measurement: Ki = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 343.85, ALogP 4.12, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)[C@H]1CN(CCc2ccccc2)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: BGZDNABQVVRBEL-UXHICEINSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of high affinity uptake of [3H]NE by norepinephrine transporter in nerve endings obtained from rat brain.
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 357.88, ALogP 4.16, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): CCOC(=O)C1=C(C)NC(C2CCCC2)=C(C(=O)OCc2ccccc2)C1C#Cc1ccccc1
InChIKey: GLFDKORLOKZWPL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from adenosine A3 receptor from HEK293 cell membranes
Measurement: Ki = 50.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 469.58, ALogP 5.28, HBA 5, HBD 1, PSA 64.63, QED 0.46
Compound (SMILES): COC(=O)[C@H]1CC2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1N2C
InChIKey: FNAOGECRNHWQIQ-OMYXNUHHSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]-nisoxatine from norepinephrine transporter of rat brain membrane
Measurement: Ki = 6910 nM (pChEMBL 5.159999847412109)
Descriptors: MW 401.45, ALogP 4.1, HBA 4, HBD 0, PSA 38.77, QED 0.71
Compound (SMILES): CCOC(=O)[C@H]1CC2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1N2C
InChIKey: BBQBTBVMEIXHOV-INAZGPRKSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]-nisoxatine from norepinephrine transporter of rat brain membrane
Measurement: Ki = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 415.48, ALogP 4.49, HBA 4, HBD 0, PSA 38.77, QED 0.65
Compound (SMILES): CC(C)OC(=O)[C@H]1CC2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1N2C
InChIKey: ZWDUVGVCDMVALX-NULCOVKLSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]-nisoxatine from norepinephrine transporter of rat brain membrane
Measurement: Ki = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 429.51, ALogP 4.87, HBA 4, HBD 0, PSA 38.77, QED 0.61
Compound (SMILES): CN1C2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1[C@@H](C(=O)OCc1ccccc1)C2
InChIKey: WAWPMGWFAVQLBK-XMHBYIEMSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]-nisoxatine from norepinephrine transporter of rat brain membrane
Measurement: Ki = 6206 nM (pChEMBL 5.210000038146973)
Descriptors: MW 477.55, ALogP 5.67, HBA 4, HBD 0, PSA 38.77, QED 0.41
Compound (SMILES): CC(C)COC(=O)[C@H]1CC2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1N2C
InChIKey: KNECBCGCWFRQIK-XZZNXKJUSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]-nisoxatine from norepinephrine transporter of rat brain membrane
Measurement: Ki = 6610 nM (pChEMBL 5.179999828338623)
Descriptors: MW 443.53, ALogP 5.12, HBA 4, HBD 0, PSA 38.77, QED 0.56
Compound (SMILES): CN1C2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1[C@@H](C(=O)Oc1ccccc1)C2
InChIKey: ZIDNAYRQMWUUJP-YAXNMNFJSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]-nisoxatine from norepinephrine transporter of rat brain membrane
Measurement: Ki = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 463.52, ALogP 5.53, HBA 4, HBD 0, PSA 38.77, QED 0.36
Compound (SMILES): CN1C2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1[C@@H](C(=O)OCCc1ccccc1)C2
InChIKey: DRIBXSJXKXOFEM-WKTGJHSFSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]-nisoxatine from norepinephrine transporter of rat brain membrane
Measurement: Ki = 5690 nM (pChEMBL 5.25)
Descriptors: MW 491.58, ALogP 5.71, HBA 4, HBD 0, PSA 38.77, QED 0.38
Compound (SMILES): COS(=O)(=O)[C@H]1CC2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1N2C
InChIKey: FSOQDEAYUAFDSD-MAHYXTOZSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]-nisoxatine from norepinephrine transporter of rat brain membrane
Measurement: Ki = 6880 nM (pChEMBL 5.159999847412109)
Descriptors: MW 437.51, ALogP 3.65, HBA 5, HBD 0, PSA 55.84, QED 0.65
Compound (SMILES): O=C(Oc1ccccc1)[C@H]1CC2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1N2
InChIKey: LACZVLCDJOLAFU-LWXYIGGYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]-nisoxatine from norepinephrine transporter of rat brain membrane
Measurement: Ki = 3170 nM (pChEMBL 5.5)
Descriptors: MW 449.5, ALogP 5.19, HBA 4, HBD 1, PSA 47.56, QED 0.42
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cc[nH]n3)=CC[C@@H]12
InChIKey: NRHKVTYEWPUDKS-CSOYKPOESA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of rat testicular microsomal Cytochrome P450 17A1
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 338.5, ALogP 4.73, HBA 2, HBD 2, PSA 48.91, QED 0.73
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(I)cc1)N2CCCN1C(=O)c2ccccc2C1=O
InChIKey: TVODIOKMRPQPDM-PLISZXCSSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro binding affinity towards Norepinephrine transporter rat cerebral cortical homogenates by [3H]nisoxetine displacement.
Measurement: Ki = 73.7 nM (pChEMBL 7.130000114440918)
Descriptors: MW 558.42, ALogP 4.09, HBA 5, HBD 0, PSA 66.92, QED 0.3
Compound (SMILES): CC[C@@H]1CN2C(=O)N(C)c3nc(/C=C/c4ccccc4)n(C)c3C2=N1
InChIKey: RBANSYCEZHILKL-PLSXKVAHSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against human recombinant Adenosine A3 receptor stably expressed in HEK293 cells by displacing [125I]AB-MECA radioligand
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 335.41, ALogP 3, HBA 4, HBD 0, PSA 53.73, QED 0.87
Compound (SMILES): CC(C)(C)c1cc(/C=C2\CCOC2=O)cc2c1OCC2(C)C
InChIKey: CDUKBWNKUSEEJJ-MDWZMJQESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-Lipoxygenase (5-LOX)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 300.4, ALogP 3.98, HBA 3, HBD 0, PSA 35.53, QED 0.58
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4nc(-c5ccccc5)cc(-c5ccccc5)c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: FVEWABDTCRXLJS-OGICNVKRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for Opioid receptor kappa 1 was determined by inhibition of binding of [3H]U-69593 (1.2-2.2 nM) to guinea pig brain membranes
Measurement: Ki = 2116 nM (pChEMBL 5.670000076293945)
Descriptors: MW 528.65, ALogP 5.82, HBA 5, HBD 2, PSA 65.82, QED 0.35
Compound (SMILES): C[C@H](Cc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C[C@H]1O
InChIKey: BFXHWITVJAUCOT-NMLBAAHISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for the Adenosine A1 receptor in the presence of GTP (A1+GTP) by using [3H]-DPCPX as radioligand
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 369.43, ALogP 1.51, HBA 8, HBD 3, PSA 105.32, QED 0.6
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncnc(-c5ccccc5)c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: IYCXSNQPBFJUDA-OZBXUNDUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for Opioid receptor kappa 1 was determined by inhibition of binding of [3H]U-69593 (1.2-2.2 nM) to guinea pig brain membranes
Measurement: Ki = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 453.54, ALogP 3.55, HBA 6, HBD 2, PSA 78.71, QED 0.63
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4nc(-c5ccccc5)ncc4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: GPGRMDVWLCPNDV-NZHOUOPXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for Opioid receptor kappa 1 was determined by inhibition of binding of [3H]U-69593 (1.2-2.2 nM) to guinea pig brain membranes
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 453.54, ALogP 3.55, HBA 6, HBD 2, PSA 78.71, QED 0.63
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncncc4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: XAVIRADGRBNXAW-YPVJZLTNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for Opioid receptor kappa 1 was determined by inhibition of binding of [3H]U-69593 (1.2-2.2 nM) to guinea pig brain membranes
Measurement: Ki = 6.24 nM (pChEMBL 8.210000038146973)
Descriptors: MW 377.44, ALogP 1.88, HBA 6, HBD 2, PSA 78.71, QED 0.83
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4nc5ccccc5c(-c5ccccc5)c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: RGTDBBNDZCCUAV-RVLOQZQWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for Opioid receptor kappa 1 was determined by inhibition of binding of [3H]U-69593 (1.2-2.2 nM) to guinea pig brain membranes
Measurement: Ki = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 502.61, ALogP 5.31, HBA 5, HBD 2, PSA 65.82, QED 0.4
Compound (SMILES): Cc1ncc2c(n1)[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN(CC1CC1)[C@H](C4)[C@]3(O)C2
InChIKey: TXYHVHRAQHKCHR-LMDOGRNLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for Opioid receptor kappa 1 was determined by inhibition of binding of [3H]U-69593 (1.2-2.2 nM) to guinea pig brain membranes
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 391.47, ALogP 2.19, HBA 6, HBD 2, PSA 78.71, QED 0.82
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4nc(-c5ccccc5)ccc4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: PISLVZAGNHHXMO-FQYQUSJJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for Opioid receptor kappa 1 was determined by inhibition of binding of [3H]U-69593 (1.2-2.2 nM) to guinea pig brain membranes
Measurement: Ki = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 452.55, ALogP 4.15, HBA 5, HBD 2, PSA 65.82, QED 0.63
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4nc(-c5ccccc5)nc(-c5ccccc5)c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: SRMUVNYIIOIOPC-URFQBADOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for Opioid receptor kappa 1 was determined by inhibition of binding of [3H]U-69593 (1.2-2.2 nM) to guinea pig brain membranes
Measurement: Ki = 2539 nM (pChEMBL 5.590000152587891)
Descriptors: MW 529.64, ALogP 5.22, HBA 6, HBD 2, PSA 78.71, QED 0.38
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4nc(Cc5ccccc5)nc(-c5ccccc5)c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: GEDJITQRLAQHEL-QFBSZDFWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for Opioid receptor kappa 1 was determined by inhibition of binding of [3H]U-69593 (1.2-2.2 nM) to guinea pig brain membranes
Measurement: Ki = 1269 nM (pChEMBL 5.900000095367432)
Descriptors: MW 543.67, ALogP 5.14, HBA 6, HBD 2, PSA 78.71, QED 0.36
Compound (SMILES): CCN1CC[C@@H](c2ccccc2)[C@H](C(=O)OCCc2ccccc2)C1.O=C(O)C(=O)O
InChIKey: OZCCPRJEWJXRBF-JUDYQFGCSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M3 using membranes from transfected CHO cells
Measurement: IC50 = 315.4 nM (pChEMBL 6.5)
Descriptors: MW 337.46, ALogP 3.9, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): O=C(CCc1ccccc1)NCCNCCOC(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: LZTYLQCFLVOYDH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [125I]RTI-55 binding to norepinephrine transporter (NET) expressed in HEK cells
Measurement: Ki = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 438.52, ALogP 4.41, HBA 3, HBD 2, PSA 50.36, QED 0.41
Compound (SMILES): O=C(CCc1ccc(Br)cc1)N/C=C/NCCOC(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: CEQQBJFDYJRGJS-FOCLMDBBSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [125I]RTI-55 binding to norepinephrine transporter (NET) expressed in HEK cells
Measurement: Ki = 1760 nM (pChEMBL 5.75)
Descriptors: MW 515.4, ALogP 5.64, HBA 3, HBD 2, PSA 50.36, QED 0.33
Compound (SMILES): CCN(C(=O)CN)C1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: XWLQZIOLUPQASH-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 381.5, ALogP -0.19, HBA 7, HBD 2, PSA 140.63, QED 0.74
Compound (SMILES): CCN(C(=O)CN(C)C(=N)N)C1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: KTHGADKYCKJNDK-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 437.57, ALogP -0.32, HBA 7, HBD 3, PSA 167.72, QED 0.42
Compound (SMILES): CCN(C(=O)CNC(=O)CN)C1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: FIILXIFYOLLKPV-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 438.55, ALogP -1.07, HBA 8, HBD 3, PSA 169.73, QED 0.51
Compound (SMILES): CC(=O)[C@H]1CSSC[C@H](C(=O)N2CCC[C@H]2C(=O)CN2CCC[C@H]2C(=O)CN[C@@H](CCCCN)C(=O)CN[C@@H](CC(=O)O)C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: TUEXZDIGHDGDGO-BXPNTNNBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of human melanocortin 4 receptor
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 1533.8
Compound (SMILES): CC(=O)[C@H]1CSSC[C@H](C(=O)N2CCC[C@H]2C(=O)CN2CCC[C@H]2C(=O)CN[C@@H](CCCCN)C(=O)CN[C@@H](CC(=O)O)C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: MWAZOIYNZZSBNG-CNHKDGHKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of human melanocortin 4 receptor
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 1483.74
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](NC(=O)c2ccccc2)[C@H]1O
InChIKey: ONULWZBXVFUGAX-WYFUGZQLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Affinity for adenosine A2a receptor was determined on rat striatal membrane using [3H]-CGS- 21680 as radioligand
Measurement: Ki = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 370.37, ALogP -0.54, HBA 9, HBD 4, PSA 148.41, QED 0.48
Compound (SMILES): OC[C@@H]1C[C@@H](O)[C@H](n2cnc3c(NC4CCCC4)ncnc32)O1
InChIKey: ZUMCXPZUDNKPKF-FIXISWKDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against Adenosine A2A receptor by using [3H]CGS-21680 as radioligand
Measurement: Ki = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 319.37, ALogP 0.82, HBA 8, HBD 3, PSA 105.32, QED 0.77
Compound (SMILES): O=C(N[C@@H]1[C@@H](O)[C@H](n2cnc3c(NC4CCCC4)ncnc32)O[C@@H]1CO)c1ccccc1
InChIKey: GFUGOCNWMWOVEB-UNMKOGDSSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Affinity for adenosine A2a receptor was determined on rat striatal membrane using [3H]-CGS- 21680 as radioligand
Measurement: Ki = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 438.49, ALogP 1.23, HBA 9, HBD 4, PSA 134.42, QED 0.45
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](NC(=O)CCCC2CCCCC2)[C@H]1O
InChIKey: URKWAYNTTAZUBI-YBLQJDFOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Affinity for adenosine A2a receptor was determined on rat striatal membrane using [3H]-CGS- 21680 as radioligand
Measurement: Ki = 1770 nM (pChEMBL 5.75)
Descriptors: MW 418.5, ALogP 0.89, HBA 9, HBD 4, PSA 148.41, QED 0.52
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](NC(=O)CCOc2ccccc2)[C@H]1O
InChIKey: QXPOGTMWDQVRLZ-MGPHVCOZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Affinity for adenosine A2a receptor was determined on rat striatal membrane using [3H]-CGS- 21680 as radioligand
Measurement: Ki = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 414.42, ALogP -0.39, HBA 10, HBD 4, PSA 157.64, QED 0.4
Compound (SMILES): O=C(CCc1ccccc1)N[C@@H]1[C@@H](O)[C@H](n2cnc3c(NC4CCCC4)ncnc32)O[C@@H]1CO
InChIKey: WUODBMWPMIQYNX-RMIRKMSDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Affinity for adenosine A2a receptor was determined on rat striatal membrane using [3H]-CGS- 21680 as radioligand
Measurement: Ki = 7940 nM (pChEMBL 5.099999904632568)
Descriptors: MW 466.54, ALogP 1.55, HBA 9, HBD 4, PSA 134.42, QED 0.39
Compound (SMILES): O=C(CCCc1ccccc1)N[C@@H]1[C@@H](O)[C@H](n2cnc3c(NC4CCCC4)ncnc32)O[C@@H]1CO
InChIKey: KTTWXTFKDYPIGY-DPQLKAKJSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Affinity for adenosine A2a receptor was determined on rat striatal membrane using [3H]-CGS- 21680 as radioligand
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 480.57, ALogP 1.94, HBA 9, HBD 4, PSA 134.42, QED 0.37
Compound (SMILES): O=C(N[C@@H]1[C@@H](O)[C@H](n2cnc3c(NC4CCCC4)ncnc32)O[C@@H]1CO)c1ccc(Cl)cc1
InChIKey: GKJYURKCQMTNAY-UNMKOGDSSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Affinity for adenosine A2a receptor was determined on rat striatal membrane using [3H]-CGS- 21680 as radioligand
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 472.93, ALogP 1.88, HBA 9, HBD 4, PSA 134.42, QED 0.43
Compound (SMILES): O=C(N[C@@H]1[C@@H](O)[C@H](n2cnc3c(NC4CCCC4)ncnc32)O[C@@H]1CO)c1ccc(Cl)c(Cl)c1
InChIKey: QTHDSVPPKWKZNF-UNMKOGDSSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Affinity for adenosine A2a receptor was determined on rat striatal membrane using [3H]-CGS- 21680 as radioligand
Measurement: Ki = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 507.38, ALogP 2.54, HBA 9, HBD 4, PSA 134.42, QED 0.4
Compound (SMILES): O=C(N[C@@H]1[C@@H](O)[C@H](n2cnc3c(NC4CCCC4)ncnc32)O[C@@H]1CO)c1ccc([N+](=O)[O-])cc1
InChIKey: HVDPKVMGEBDGBC-UNMKOGDSSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Affinity for adenosine A2a receptor was determined on rat striatal membrane using [3H]-CGS- 21680 as radioligand
Measurement: Ki = 6850 nM (pChEMBL 5.159999847412109)
Descriptors: MW 483.49, ALogP 1.14, HBA 11, HBD 4, PSA 177.56, QED 0.28
Compound (SMILES): O=C(CCCCc1ccccc1)N[C@@H]1[C@@H](O)[C@H](n2cnc3c(NC4CCCC4)ncnc32)O[C@@H]1CO
InChIKey: PNANCYPCMNMOAG-YDOBTQPPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Affinity for adenosine A2a receptor was determined on rat striatal membrane using [3H]-CGS- 21680 as radioligand
Measurement: Ki = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 494.6, ALogP 2.33, HBA 9, HBD 4, PSA 134.42, QED 0.32
Compound (SMILES): [N-]=[N+]=N[C@@H]1[C@@H](O)[C@H](n2cnc3c(NC4CCCC4)ncnc32)O[C@@H]1CO
InChIKey: NIBISTMBSRBOAU-KVQFHVITSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Affinity for adenosine A2a receptor was determined on rat striatal membrane using [3H]-CGS- 21680 as radioligand
Measurement: Ki = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 360.38, ALogP 1.11, HBA 9, HBD 3, PSA 154.08, QED 0.41
Compound (SMILES): COc1ccccc1N1CCN(CC2CCN(C(=O)c3cc4ccccc4o3)CC2)CC1
InChIKey: UMKCXGQMUKPTQB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity for rat striatum Dopamine receptor D3 (sf9 cells) by [3H]7-OH-DPAT displacement.
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 433.55, ALogP 4.12, HBA 5, HBD 0, PSA 49.16, QED 0.61
Compound (SMILES): Fc1ccc2[nH]cc(CCCNCCOc3ccccc3)c2c1
InChIKey: SBFWLGINQFNKPW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against human 5-hydroxytryptamine 1A receptor in CHO cells labeled with [3H]8-OH-DPAT radioligand
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 312.39, ALogP 3.91, HBA 2, HBD 2, PSA 37.05, QED 0.62
Compound (SMILES): COc1ccccc1OCCNCCCc1c[nH]c2ccccc12
InChIKey: STPTYZMDTOSUMZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Effective concentration against binding of radioligand [35S]GTP-gamma-S in CHO cells expressing human 5-hydroxytryptamine 1A receptor
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 324.42, ALogP 3.78, HBA 3, HBD 2, PSA 46.28, QED 0.59
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccc3cc[nH]c3c2)N2CCNCC2)cc1
InChIKey: IPRWUESTDNBXFH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against cloned human Opioid receptor kappa 1 using [125I]-D-Pro10-dynorphin A[1-11] as radioligand
Measurement: IC50 = 3967 nM (pChEMBL 5.400000095367432)
Descriptors: MW 390.53, ALogP 3.64, HBA 3, HBD 2, PSA 51.37, QED 0.68
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]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
InChIKey: ZJZVPGODNLHLEQ-HCPMNOJRSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Concentration required to displace 50% of [3H]arginine vasopressin from rat kidney medullary (AVP-V2a site)
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 779.98, ALogP 3.56, HBA 6, HBD 3, PSA 155.23, QED 0.35
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CSCCSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: AVKXYIHXPWNSOJ-PHACCDQDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at delta opioid receptor in guinea pig brain by [3H]c[D-Pen2, p-Cl-Phe4, D-Pen5]-enkephalin displacement.
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 1352.66
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
InChIKey: UDNIQKUXSMSUBQ-PIVQSOLLSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of [3H]arginine vasopressin binding to AVP-V2 site in rat kidney medulla.
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 716.88, ALogP 1.46, HBA 7, HBD 4, PSA 176.91, QED 0.35
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
InChIKey: PKEOLSOHADTJNC-IRULUFEFSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of [3H]arginine vasopressin binding to AVP-V2 site in rat kidney medulla.
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 707.92, ALogP 1.63, HBA 7, HBD 4, PSA 174.25, QED 0.3
Compound (SMILES): CN1CCN(c2cccc3ccc(OCC(=O)N4CCN(c5ccccc5C#N)CC4)cc23)CC1
InChIKey: NBZSOFCUUKJUJF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Receptor binding affinity for cloned human 5-hydroxytryptamine 1B receptor in Cos-7 cells
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 469.59, ALogP 3.19, HBA 6, HBD 0, PSA 63.05, QED 0.57
Compound (SMILES): CN1CCN(c2cccc3ccc(OCC(=O)N4CCN(c5cccc6ccccc56)CC4)cc23)CC1
InChIKey: YQYCCALLKWCCSO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Receptor binding affinity for cloned human 5-hydroxytryptamine 1B receptor in Cos-7 cells
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 494.64, ALogP 4.47, HBA 5, HBD 0, PSA 39.26, QED 0.41
Compound (SMILES): Cc1ccccc1CN1CCN(C(=O)COc2ccc3cccc(N4CCN(C)CC4)c3c2)CC1
InChIKey: LBZCSAKYODBTBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Receptor binding affinity for cloned human 5-hydroxytryptamine 1B receptor in Cos-7 cells
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 472.63, ALogP 3.62, HBA 5, HBD 0, PSA 39.26, QED 0.55
Compound (SMILES): C[C@@H](Cc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C[C@H]1O
InChIKey: BFXHWITVJAUCOT-JLMZAJLHSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against Adenosine A2A receptor by using [3H]CGS-21680 as radioligand
Measurement: Ki = 57200 nM (pChEMBL 4.239999771118164)
Descriptors: MW 369.43, ALogP 1.51, HBA 8, HBD 3, PSA 105.32, QED 0.6
Compound (SMILES): OC[C@@H]1C[C@@H](O)[C@H](n2cnc3c(NC4CCCCC4)ncnc32)O1
InChIKey: XVBOQLHAWOTAKR-HWWQOWPSSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against Adenosine A2A receptor by using [3H]CGS-21680 as radioligand
Measurement: Ki = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 333.39, ALogP 1.21, HBA 8, HBD 3, PSA 105.32, QED 0.77
Compound (SMILES): [3H]C([3H])([3H])OCc1cccc(C#Cc2cccc(C)n2)c1
InChIKey: OCPXWGYPEFSLKQ-BHTRQJOGSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro functional potency using an automated assay employing LtK-cells stably expressing human recombinant mGlu5 receptor by measuring changes in cytosolic [Ca2+] concentration
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 237.3, ALogP 2.94, HBA 2, HBD 0, PSA 22.12, QED 0.75
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@@H](NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)[C@H](C)c1c[nH]c2ccccc12
InChIKey: LWLWLSWDXYMACR-PAMFSDIKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards Opioid receptor mu 1 was determined in guinea pig whole brain using [3H]CTOP radioligand
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 1089.22
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@@H](NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)[C@@H](C)c1c[nH]c2ccccc12
InChIKey: LWLWLSWDXYMACR-DTEDLYEKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards Opioid receptor mu 1 was determined in guinea pig whole brain using [3H]CTOP radioligand
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 1089.22
Compound (SMILES): OC(CCN1CCN(c2ccc3ccccc3n2)CC1)c1csc2ccc(F)cc12
InChIKey: SKZALCXJWOZPOG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of (+)-8-OH-DPAT stimulated [35S]GTP-gamma-S, binding to 5-hydroxytryptamine 1A receptor in hippocampal membranes
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 421.54, ALogP 4.83, HBA 5, HBD 1, PSA 39.6, QED 0.5
Compound (SMILES): NC(N)=NCCC[C@@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1CC(O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N[C@@H]1CSc2ccccc2N(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C1=O
InChIKey: MXJQZOZFDCAXRY-SVTBVOTRSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25023
Assay: Binding affinity against rat bradykinin B2 receptors expressed in CHO cells using [3H]bradykinin as radioligand
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1228.43
Compound (SMILES): Oc1ccc2c3c1OC1[C@H](OCc4ccc5ccccc5c4)CCC4(O)C(C2)N(CC2CC2)CCC314
InChIKey: ZSXCQUHBSATCCZ-JWDZAJNQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Tested for the binding affinity against the Kappa opioid receptor in guinea pig brain using [3H]U-69593
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 483.61, ALogP 4.69, HBA 5, HBD 2, PSA 62.16, QED 0.55
Compound (SMILES): Oc1ccc2c3c1OC1[C@H](OCc4ccc(-c5ccccc5)cc4)CCC4(O)C(C2)N(CC2CC2)CCC314
InChIKey: OZBNFFZIMBTLAB-PZEBTOFLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Tested for the binding affinity against the Kappa opioid receptor in guinea pig brain using [3H]U-69593
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 509.65, ALogP 5.21, HBA 5, HBD 2, PSA 62.16, QED 0.48
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@H]1C3CC/C(=C/C=N\O)[C@@]3(C)CC[C@@H]12
InChIKey: PISNLBSRVGDYRY-KURRUYSQSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of Human P450 17 and NADPH-P450 reductase co-expressed in Escherichia coli with 25 uM progesterone
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 329.48, ALogP 4.7, HBA 3, HBD 2, PSA 52.82, QED 0.32
Compound (SMILES): Oc1ccc2c3c1OC1[C@H](OCc4ccccc4)CCC4(O)C(C2)N(CC2CC2)CCC314
InChIKey: LLYKFTJDMLXUDK-XVMPFKDUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Tested for the binding affinity against the Kappa opioid receptor in guinea pig brain using [3H]U-69593
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 433.55, ALogP 3.54, HBA 5, HBD 2, PSA 62.16, QED 0.76
Compound (SMILES): C[C@]12CC[C@H](O)C=C1CC[C@H]1C3CC/C(=C/C=N\O)[C@@]3(C)CC[C@@H]12
InChIKey: TVTQJLDGUNMYTM-KURRUYSQSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Evaluated for the inhibitory activity against human steroid 5-alpha-reductase type 2 from human BPH tissue at 210 nM of testosterone
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 329.48, ALogP 4.7, HBA 3, HBD 2, PSA 52.82, QED 0.32
Compound (SMILES): Oc1ccc2c3c1OC1[C@H](OCc4c5ccccc5cc5ccccc45)CCC4(O)C(C2)N(CC2CC2)CCC314
InChIKey: IBSRUZNQVVJFNR-MYNHSOFUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Tested for the binding affinity against the Kappa opioid receptor in guinea pig brain using [3H]U-69593
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 533.67, ALogP 5.85, HBA 5, HBD 2, PSA 62.16, QED 0.32
Compound (SMILES): Oc1ccc2c3c1OC1[C@H](OCc4cccc5ccccc45)CCC4(O)C(C2)N(CC2CC2)CCC314
InChIKey: SFXSYZVVJJLJLE-JWDZAJNQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Tested for the binding affinity against the Kappa opioid receptor in guinea pig brain using [3H]U-69593
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 483.61, ALogP 4.69, HBA 5, HBD 2, PSA 62.16, QED 0.55
Compound (SMILES): C[C@H]1CN(CCCn2c3ccccc3c3ccccc32)C[C@H](C)N1C
InChIKey: QDBZAAWPKCEIBY-ROUUACIJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity Sprague-Dawley rats using [3H]WIN-35428 ligand
Measurement: Ki = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 335.5, ALogP 4.21, HBA 3, HBD 0, PSA 11.41, QED 0.71
Compound (SMILES): Cc1ccc(C2C[C@H]3CCC([C@@H]2CO)N3C)cc1
InChIKey: XTNMIAPGRFQODN-YHNBSYBMSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity for Norepinephrine transporter is assessed from the ability to displace [3H]nisoxetine from rat frontal cortex
Measurement: Ki = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 245.37, ALogP 2.55, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): Cc1ccc([C@@H](O)[C@@H]2C3CC[C@H](C[C@@H]2c2ccc(C)cc2)N3C)cc1
InChIKey: PPVYIILPSPTLOM-LINFZWIXSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity for Norepinephrine transporter is assessed from the ability to displace [3H]nisoxetine from rat frontal cortex
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 335.49, ALogP 4.6, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): COc1ccc(C2CCC(N3CCN(c4ccccn4)CC3)CC2)cc1
InChIKey: PQGLTWUOVHNAGW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding was determined on 5-hydroxytryptamine 1A receptor in rat hippocampal membranes
Measurement: Ki = 0.046 nM (pChEMBL 10.34000015258789)
Descriptors: MW 351.49, ALogP 3.94, HBA 4, HBD 0, PSA 28.6, QED 0.83
Compound (SMILES): COc1ccccc1C1CCC(N2CCN(c3ccccn3)CC2)CC1
InChIKey: FCPLDXWPGMEXLL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding was determined on 5-hydroxytryptamine 1A receptor in rat hippocampal membranes
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 351.49, ALogP 3.94, HBA 4, HBD 0, PSA 28.6, QED 0.83
Compound (SMILES): COc1cccc(C2CCC(NCCOc3ccccn3)CC2)c1
InChIKey: QEJVHQDLWUVNET-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity on human cloned 5-hydroxytryptamine 1A receptor transfected in human cell lines(He La)
Measurement: Ki = 3.77 nM (pChEMBL 8.420000076293945)
Descriptors: MW 326.44, ALogP 3.79, HBA 4, HBD 1, PSA 43.38, QED 0.79
Compound (SMILES): COc1cccc(C2CCC(N3CCN(c4cccc5ccccc45)CC3)CC2)c1
InChIKey: RBBSEEBITXSZAO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding was determined on 5-hydroxytryptamine 1A receptor in rat hippocampal membranes
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 400.57, ALogP 5.7, HBA 3, HBD 0, PSA 15.71, QED 0.56
Compound (SMILES): COc1cccc(C2CCC(N3CCN(c4ccccn4)CC3)CC2)c1
InChIKey: SHEZXZSIBXLQMP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity on human cloned 5-hydroxytryptamine 1A receptor transfected in human cell lines(He La)
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 351.49, ALogP 3.94, HBA 4, HBD 0, PSA 28.6, QED 0.83
Compound (SMILES): COc1cccc(C2CCC(N3CCN(c4ccccc4OC)CC3)CC2)c1
InChIKey: ZNFGZJGKELODLV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity on human cloned 5-hydroxytryptamine 1A receptor transfected in human cell lines(He La)
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 380.53, ALogP 4.55, HBA 4, HBD 0, PSA 24.94, QED 0.76
Compound (SMILES): COc1cccc(C2CCC(N3CCN(c4ccccc4)CC3)CC2)c1
InChIKey: XCLCSOAFYUDOLP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding was determined on 5-hydroxytryptamine 1A receptor in rat hippocampal membranes
Measurement: Ki = 0.026 nM (pChEMBL 10.59000015258789)
Descriptors: MW 350.51, ALogP 4.54, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): C[C@H]1CN(CCCn2c3ccccc3c3ccccc32)C[C@H](C)N1CCCc1ccccc1
InChIKey: CJLMHMFDXCFFRR-DQEYMECFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against Serotonin transporter in male Sprague-Dawley rats using [3H]paroxetine ligand
Measurement: Ki = 44.5 nM (pChEMBL 7.349999904632568)
Descriptors: MW 439.65, ALogP 6.21, HBA 3, HBD 0, PSA 11.41, QED 0.32
Compound (SMILES): C[C@H]1CN(CCCN(c2ccccc2)c2ccccc2)C[C@H](C)N1
InChIKey: UDPONPQEXNUGCI-OALUTQOASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against Serotonin transporter in male Sprague-Dawley rats using [3H]paroxetine ligand
Measurement: Ki = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 323.48, ALogP 3.9, HBA 3, HBD 1, PSA 18.51, QED 0.87
Compound (SMILES): C[C@H]1CN(CCCN(c2ccccc2)c2ccccc2)C[C@H](C)N1CCCc1ccccc1
InChIKey: KRUBQUVNIYCARV-SVBPBHIXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against Serotonin transporter in male Sprague-Dawley rats using [3H]paroxetine ligand
Measurement: Ki = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 441.66, ALogP 6.24, HBA 3, HBD 0, PSA 9.72, QED 0.37
Compound (SMILES): C[C@H]1CN(CCCn2c3ccccc3c3cc([N+](=O)[O-])ccc32)C[C@H](C)N1
InChIKey: MLOKWTVQPPKSAR-HOTGVXAUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against Serotonin transporter in male Sprague-Dawley rats using [3H]paroxetine ligand
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 366.47, ALogP 3.78, HBA 5, HBD 1, PSA 63.34, QED 0.55
Compound (SMILES): C[C@H]1CN(CCCn2c3ccc(Br)cc3c3cc(Br)ccc32)C[C@H](C)N1
InChIKey: ZFYKCNUOELWCKS-GJZGRUSLSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: The compound was tested for binding affinity nisoxatine ligand
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 479.26, ALogP 5.39, HBA 3, HBD 1, PSA 20.2, QED 0.54
Compound (SMILES): C[C@H]1CN(CCCn2c3ccc([N+](=O)[O-])cc3c3cc([N+](=O)[O-])ccc32)C[C@H](C)N1
InChIKey: SSWKMYAPMFQZNI-GJZGRUSLSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: The compound was tested for binding affinity nisoxatine ligand
Measurement: Ki = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 411.46, ALogP 3.68, HBA 7, HBD 1, PSA 106.48, QED 0.49
Compound (SMILES): C[C@H]1CN(CCCn2c3ccccc3c3cc(N)ccc32)C[C@H](C)N1
InChIKey: DAVHXSIZTCBGJE-HOTGVXAUSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: The compound was tested for binding affinity nisoxatine ligand
Measurement: Ki = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 336.48, ALogP 3.45, HBA 4, HBD 2, PSA 46.22, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)N2[C@@H](c3ccccc3)CCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: KMLOBHZAEFITDB-MOPGFXCFSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrilysin (matrix metalloprotease-7).
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 450.58, ALogP 3.22, HBA 6, HBD 2, PSA 95.94, QED 0.54
Compound (SMILES): C[C@H](c1ccccc1)n1c2ccccc2c2c(N)nc(-c3ccncc3)nc21
InChIKey: OXGWVZIXYCBKBY-OAHLLOKOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against human adenosine A3 receptor using [3H]-NECA at 30 uM
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 365.44, ALogP 4.84, HBA 5, HBD 1, PSA 69.62, QED 0.5
Compound (SMILES): COC(=O)/C=C\Nc1cc(-c2ccncc2)nc2c1c(C)c(C)n2[C@H](C)c1ccccc1
InChIKey: SEZGEXLLEMMUPM-LJQBUTKESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against human adenosine A3 receptor using [3H]-NECA at 30 uM
Measurement: Ki = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 426.52, ALogP 5.42, HBA 6, HBD 1, PSA 69.04, QED 0.33
Compound (SMILES): CN1[C@@H]2Cc3ccccc3[C@@H](c3ccccc32)[C@@H]1CCCO
InChIKey: PNXXIGIOPISMQB-ZCNNSNEGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity against cloned human Opioid receptor mu 1 expressed in HEK 293S cells
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 293.41, ALogP 3.5, HBA 2, HBD 1, PSA 23.47, QED 0.94
Compound (SMILES): C[C@H]1[C@H]2c3ccccc3C[C@H](c3ccccc32)N1C
InChIKey: GSOKUGXLPOWMGZ-RZAIGCCYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity against cloned human Opioid receptor mu 1 expressed in HEK 293S cells
Measurement: IC50 = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 249.36, ALogP 3.75, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): CN1[C@@H]2Cc3ccccc3[C@@H](c3ccccc32)[C@@H]1Cc1ccccc1
InChIKey: VFQGAVUIJAUGRU-SGNDLWITSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity against cloned human Opioid receptor mu 1 expressed in HEK 293S cells
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 325.46, ALogP 4.97, HBA 1, HBD 0, PSA 3.24, QED 0.64
Compound (SMILES): CC(C)C[C@H]1[C@H]2c3ccccc3C[C@H](c3ccccc32)N1C
InChIKey: DFHJAXSWKTWVHE-HKBOAZHASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity against cloned human Opioid receptor mu 1 expressed in HEK 293S cells
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 291.44, ALogP 4.78, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CC(C)[C@H]1[C@H]2c3ccccc3C[C@H](c3ccccc32)N1C
InChIKey: OEQJVUXXRVOFJA-AABGKKOBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity against cloned human Opioid receptor mu 1 expressed in HEK 293S cells
Measurement: IC50 = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 277.41, ALogP 4.39, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): C[C@H]1N[C@@H]2Cc3ccccc3[C@H]1c1ccccc12
InChIKey: YLUIPTQLGSSAEQ-LQAWEQHXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity against cloned human Opioid receptor mu 1 expressed in HEK 293S cells
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 235.33, ALogP 3.41, HBA 1, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): COc1cc2nc3c(c(N)c2cc1OC)CCC(CNC(=O)c1cccc(C(F)(F)F)c1)C3.Cl
InChIKey: NAEUHVGJYGSIJV-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity measured in CHO cells expressing human cloned Alpha-1D adrenergic receptor expressed as pKi
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 459.47, ALogP 4.39, HBA 5, HBD 2, PSA 86.47, QED 0.59
Compound (SMILES): CCCn1ccc2cc3c(cc21)CCN3C(=O)Nc1cccnc1
InChIKey: YWHQPNSSLZNZSS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from rat 5-HT2C receptor expressed in HEK293
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 320.4, ALogP 4.04, HBA 3, HBD 1, PSA 50.16, QED 0.79
Compound (SMILES): CCc1ccc([C@H]2C[C@H]3CCC(N3)[C@H]2C(=O)OC)cc1
InChIKey: VQVUZWDWIQWSQU-GXRBRPDZSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine binding to norepinephrine (NE) transporter
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 273.38, ALogP 2.65, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): O[C@@H]1Cc2ccccc2[C@H]1NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: WAFWIRIIXUFABJ-KAYWLYCHSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Agonist-induced [35S]- GTPgammaS binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 456.59, ALogP 3.39, HBA 6, HBD 3, PSA 82, QED 0.4
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)C2CCCCC2)C(=O)O)cc1
InChIKey: AZXMOBBALOXQIU-HKBQPEDESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: -log concentration required to induce 50% maximum lipogenic activity against Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 3.09 nM (pChEMBL 8.510000228881836)
Descriptors: MW 552.67, ALogP 7.14, HBA 6, HBD 2, PSA 101.66, QED 0.18