lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnn(Cc2ccc(NS(C)(=O)=O)cc2)n1
InChIKey: BAMBKAQVHMOZTO-LJQANCHMSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 glioma cells assessed as intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 986 nM (pChEMBL 6.010000228881836)
Descriptors: MW 487.59, ALogP 1.2, HBA 9, HBD 3, PSA 154.12, QED 0.36
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1Cc1cccc(NS(C)(=O)=O)c1
InChIKey: CCQIXGIFWSMQEC-LJQANCHMSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 glioma cells assessed as intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 487.59, ALogP 1.2, HBA 9, HBD 3, PSA 154.12, QED 0.36
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnn(Cc2cccc(NS(C)(=O)=O)c2)n1
InChIKey: MSCHAKGWHYPPHM-LJQANCHMSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 glioma cells assessed as intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 868 nM (pChEMBL 6.059999942779541)
Descriptors: MW 487.59, ALogP 1.2, HBA 9, HBD 3, PSA 154.12, QED 0.36
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1Cc1ccccc1NS(C)(=O)=O
InChIKey: VVNCXCUNPJXQDT-LJQANCHMSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 glioma cells assessed as intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 487.59, ALogP 1.2, HBA 9, HBD 3, PSA 154.12, QED 0.36
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnn(Cc2ccccc2NS(C)(=O)=O)n1
InChIKey: PXXWQUHTWRHBCK-LJQANCHMSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 glioma cells assessed as intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 487.59, ALogP 1.2, HBA 9, HBD 3, PSA 154.12, QED 0.36
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(CCNCc3ccccc3)cc2)nc1
InChIKey: FCDWJNPFPYAKET-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells in presence of high sodium by SPA
Measurement: Ki = 136.26 nM (pChEMBL 6.869999885559082)
Descriptors: MW 347.42, ALogP 3.31, HBA 4, HBD 2, PSA 77.24, QED 0.61
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(CNCCc3ccccc3)cc2)nc1
InChIKey: XPIWSPZHJZLUGI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells in presence of high sodium by SPA
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 347.42, ALogP 3.31, HBA 4, HBD 2, PSA 77.24, QED 0.61
Compound (SMILES): NC(=O)c1ccc(Oc2ccc3c(c2)CN(Cc2ccccc2)C3)nc1
InChIKey: GGVSFVBTUMOASO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from cloned human kappa opioid receptor expressed in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 345.4, ALogP 3.49, HBA 4, HBD 1, PSA 68.45, QED 0.77
Compound (SMILES): NC(=O)c1ccc(Oc2ccc3c(c2)CN(CCc2ccccc2)C3)nc1
InChIKey: ACAQNMZIFFSQCU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from cloned human kappa opioid receptor expressed in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 359.43, ALogP 3.53, HBA 4, HBD 1, PSA 68.45, QED 0.73
Compound (SMILES): NC(=O)c1ccc(Oc2ccc3c(c2)CCN(Cc2ccccc2)C3)nc1
InChIKey: MPULIPYEDABGKW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from cloned human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 359.43, ALogP 3.53, HBA 4, HBD 1, PSA 68.45, QED 0.76
Compound (SMILES): NC(=O)c1ccc(Oc2ccc3c(c2)CCN(CCc2ccccc2)C3)nc1
InChIKey: UHPGTTVJNCBSLC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from cloned human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 1221 nM (pChEMBL 5.909999847412109)
Descriptors: MW 373.46, ALogP 3.57, HBA 4, HBD 1, PSA 68.45, QED 0.72
Compound (SMILES): NC(=O)c1ccc(Oc2ccc3c(c2)CCN(CCCc2ccccc2)C3)nc1
InChIKey: VNFUBZPSBOVTPN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from cloned human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 555.9 nM (pChEMBL 6.25)
Descriptors: MW 387.48, ALogP 3.96, HBA 4, HBD 1, PSA 68.45, QED 0.67
Compound (SMILES): NC(=O)c1ccc(Oc2ccc3c(c2)CN(Cc2ccccc2)CC3)nc1
InChIKey: ZNXVWUPPAMCKJB-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from cloned human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 2428.17 nM (pChEMBL 5.619999885559082)
Descriptors: MW 359.43, ALogP 3.53, HBA 4, HBD 1, PSA 68.45, QED 0.76
Compound (SMILES): NC(=O)c1ccc(Oc2ccc3c(c2)CN(CCc2ccccc2)CC3)nc1
InChIKey: IZPIYLICUYIVEI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from cloned human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 3606 nM (pChEMBL 5.440000057220459)
Descriptors: MW 373.46, ALogP 3.57, HBA 4, HBD 1, PSA 68.45, QED 0.72
Compound (SMILES): NC(=O)c1ccc(Oc2ccc3c(c2)CCCN(CCc2ccccc2)C3)nc1
InChIKey: KPGVZYLSLRALGU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from cloned human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 360.6 nM (pChEMBL 6.440000057220459)
Descriptors: MW 387.48, ALogP 3.96, HBA 4, HBD 1, PSA 68.45, QED 0.7
Compound (SMILES): NC(=O)c1ccc(Oc2ccc3c(c2)CCN(Cc2ccccc2)CC3)nc1
InChIKey: AMTZKDOKNZADMQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from cloned human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 2873 nM (pChEMBL 5.539999961853027)
Descriptors: MW 373.46, ALogP 3.57, HBA 4, HBD 1, PSA 68.45, QED 0.74
Compound (SMILES): NC(=O)c1ccc(Oc2ccc3c(c2)CCN(CCc2ccccc2)CC3)nc1
InChIKey: QHPKEJWCUQHXNL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from cloned human kappa opioid receptor expressed in CHO cells
Measurement: Ki > 4897 nM (pChEMBL 5.309999942779541)
Descriptors: MW 387.48, ALogP 3.62, HBA 4, HBD 1, PSA 68.45, QED 0.7
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(CCN3CCc4ccccc4C3)cc2)nc1
InChIKey: RAFLIAKPWNTXKX-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from cloned human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 187.97 nM (pChEMBL 6.730000019073486)
Descriptors: MW 373.46, ALogP 3.57, HBA 4, HBD 1, PSA 68.45, QED 0.72
Compound (SMILES): CCCCN1CCCc2cc(Oc3ccc(C(N)=O)cn3)ccc2C1
InChIKey: DMDURTAYDFNOSK-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]bremazocine from cloned human delta opioid receptor expressed in CHO cells
Measurement: Ki = 503.7 nM (pChEMBL 6.300000190734863)
Descriptors: MW 339.44, ALogP 3.52, HBA 4, HBD 1, PSA 68.45, QED 0.87
Compound (SMILES): CCCCCN1CCCc2cc(Oc3ccc(C(N)=O)cn3)ccc2C1
InChIKey: QMDAVBXCILMTKZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from cloned human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 105.88 nM (pChEMBL 6.96999979019165)
Descriptors: MW 353.47, ALogP 3.91, HBA 4, HBD 1, PSA 68.45, QED 0.77
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCc1ccccc1NS(C)(=O)=O
InChIKey: KTTUADYKXHCKMX-HXUWFJFHSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 glioma cells assessed as intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 501.61, ALogP 1.4, HBA 9, HBD 3, PSA 154.12, QED 0.34
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnn(CCc2ccccc2NS(C)(=O)=O)n1
InChIKey: GIPZSBCDSCOBRU-HXUWFJFHSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 glioma cells assessed as intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 501.61, ALogP 1.4, HBA 9, HBD 3, PSA 154.12, QED 0.34
Compound (SMILES): CCCCCCN1CCCc2cc(Oc3ccc(C(N)=O)cn3)ccc2C1
InChIKey: KGIYPXCVFCYVBF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from cloned human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 116.41 nM (pChEMBL 6.929999828338623)
Descriptors: MW 367.49, ALogP 4.3, HBA 4, HBD 1, PSA 68.45, QED 0.71
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CC1CN(S(C)(=O)=O)c2ccccc21
InChIKey: SHDOOHPQFJTOHQ-ROPPNANJSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 glioma cells assessed as intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 513.62, ALogP 1.35, HBA 9, HBD 2, PSA 145.33, QED 0.41
Compound (SMILES): CC(C)CCN1CCCc2cc(Oc3ccc(C(N)=O)cn3)ccc2C1
InChIKey: FYVOABSNOLJXJQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from cloned human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 78.09 nM (pChEMBL 7.110000133514404)
Descriptors: MW 353.47, ALogP 3.77, HBA 4, HBD 1, PSA 68.45, QED 0.86
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnn(CC2Cc3ccccc3N2S(C)(=O)=O)n1
InChIKey: NRGTWQWBODIBNO-GFOWMXPYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human GHSR1a after 1 hr
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 513.62, ALogP 1.18, HBA 9, HBD 2, PSA 145.33, QED 0.41
Compound (SMILES): CC(C)CCCN1CCCc2cc(Oc3ccc(C(N)=O)cn3)ccc2C1
InChIKey: CLFVNIZXZRFDHC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from cloned human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 105.95 nM (pChEMBL 6.96999979019165)
Descriptors: MW 367.49, ALogP 4.16, HBA 4, HBD 1, PSA 68.45, QED 0.8
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCc1ccccc1
InChIKey: ITHHSKCZVASILX-HXUWFJFHSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 glioma cells assessed as intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 422.53, ALogP 2.42, HBA 7, HBD 2, PSA 107.95, QED 0.49
Compound (SMILES): CC(C)CCCCN1CCCc2cc(Oc3ccc(C(N)=O)cn3)ccc2C1
InChIKey: WLSMNALOQPLPKU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from cloned human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 318.95 nM (pChEMBL 6.5)
Descriptors: MW 381.52, ALogP 4.55, HBA 4, HBD 1, PSA 68.45, QED 0.68
Compound (SMILES): CC(C)(C)CCN1CCCc2cc(Oc3ccc(C(N)=O)cn3)ccc2C1
InChIKey: APGOIOSHPGLHQN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from cloned human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 71.62 nM (pChEMBL 7.139999866485596)
Descriptors: MW 367.49, ALogP 4.16, HBA 4, HBD 1, PSA 68.45, QED 0.86
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1C/C=C/c1ccccc1
InChIKey: HLENXMZVAHVDRD-CBHXRGPZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 glioma cells assessed as intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 420.52, ALogP 2.5, HBA 7, HBD 2, PSA 107.95, QED 0.52
Compound (SMILES): CCC(CC)CN1CCCc2cc(Oc3ccc(C(N)=O)cn3)ccc2C1
InChIKey: XCXGXHLAQVJAAR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from cloned human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 61.65 nM (pChEMBL 7.210000038146973)
Descriptors: MW 367.49, ALogP 4.16, HBA 4, HBD 1, PSA 68.45, QED 0.8
Compound (SMILES): NC(=O)c1ccc(Oc2ccc3c(c2)CCCN(CCCC(F)(F)F)C3)nc1
InChIKey: VDOHQZQHJVCMBN-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]bremazocine from cloned human delta opioid receptor expressed in CHO cells
Measurement: Ki = 388.15 nM (pChEMBL 6.409999847412109)
Descriptors: MW 393.41, ALogP 4.06, HBA 4, HBD 1, PSA 68.45, QED 0.8
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnn(C/C=C/c2ccccc2)n1
InChIKey: JOTFJJSFLSOHIB-CBHXRGPZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human GHSR1a after 1 hr
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 420.52, ALogP 2.5, HBA 7, HBD 2, PSA 107.95, QED 0.52
Compound (SMILES): NC(=O)c1ccc(Oc2ccc3c(c2)CCCN(CCCC2CCCCC2)C3)nc1
InChIKey: ZCLPHNKXKGRTBI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from cloned human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 703.78 nM (pChEMBL 6.150000095367432)
Descriptors: MW 407.56, ALogP 5.08, HBA 4, HBD 1, PSA 68.45, QED 0.69
Compound (SMILES): NC(=O)c1ccc(Oc2ccc3c(c2)CCCN(CCN2CCOCC2)C3)nc1
InChIKey: IQIHFKQTDHIXJP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from cloned human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 359.89 nM (pChEMBL 6.440000057220459)
Descriptors: MW 396.49, ALogP 2.05, HBA 6, HBD 1, PSA 80.92, QED 0.8
Compound (SMILES): NC(=O)c1ccc(Oc2ccc3c(c2)CCCN(CCCN2CCOCC2)C3)nc1
InChIKey: CUKGRYLQUUNDMV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from cloned human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 3254 nM (pChEMBL 5.489999771118164)
Descriptors: MW 410.52, ALogP 2.44, HBA 6, HBD 1, PSA 80.92, QED 0.76
Compound (SMILES): COc1ccccc1-c1ccc(C#N)c(C(F)(F)F)c1
InChIKey: SLXHIYYDPFQFMX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR in MDA-MB453-MMTV-luci cells by functional assay
Measurement: IC50 = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 277.25, ALogP 4.25, HBA 2, HBD 0, PSA 33.02, QED 0.82
Compound (SMILES): COc1cc2ncc3c(N)nc4c(C)c(N)ccc4c3c2cc1OC
InChIKey: NVINUNQBDNEMSY-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK2
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 334.38, ALogP 3.43, HBA 6, HBD 2, PSA 96.28, QED 0.43
Compound (SMILES): COc1cccc(-c2ccc(C#N)c(C(F)(F)F)c2)c1
InChIKey: WZNDOEVWUZFICK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR in MDA-MB453-MMTV-luci cells by functional assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 277.25, ALogP 4.25, HBA 2, HBD 0, PSA 33.02, QED 0.82
Compound (SMILES): COc1ccc(-c2ccc(C#N)c(C(F)(F)F)c2)cc1
InChIKey: STNCCUKDFSTRBR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR in MDA-MB453-MMTV-luci cells by functional assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 277.25, ALogP 4.25, HBA 2, HBD 0, PSA 33.02, QED 0.82
Compound (SMILES): N#Cc1ccc(-c2ccccc2O)cc1C(F)(F)F
InChIKey: CSOANLOTNWGJSK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR in MDA-MB453-MMTV-luci cells by functional assay
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 263.22, ALogP 3.95, HBA 2, HBD 1, PSA 44.02, QED 0.85
Compound (SMILES): N#Cc1ccc(-c2ccc(O)cc2)cc1C(F)(F)F
InChIKey: JDHUDWCHCQEQBK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR in MDA-MB453-MMTV-luci cells by functional assay
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 263.22, ALogP 3.95, HBA 2, HBD 1, PSA 44.02, QED 0.85
Compound (SMILES): Cc1ccccc1-c1ccc(C#N)c(C(F)(F)F)c1
InChIKey: NRMTYCXFGBQQCY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR in MDA-MB453-MMTV-luci cells by functional assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 261.25, ALogP 4.55, HBA 1, HBD 0, PSA 23.79, QED 0.74
Compound (SMILES): Cc1ccc(-c2ccc(C#N)c(C(F)(F)F)c2)cc1
InChIKey: BPHIPLAMILSSMH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR in MDA-MB453-MMTV-luci cells by functional assay
Measurement: IC50 = 843 nM (pChEMBL 6.070000171661377)
Descriptors: MW 261.25, ALogP 4.55, HBA 1, HBD 0, PSA 23.79, QED 0.74
Compound (SMILES): N#Cc1ccc(-c2ccccc2C(F)(F)F)cc1C(F)(F)F
InChIKey: LVFYAAITUNIVMI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR in MDA-MB453-MMTV-luci cells by functional assay
Measurement: IC50 > 1 nM (pChEMBL 9)
Descriptors: MW 315.22, ALogP 5.26, HBA 1, HBD 0, PSA 23.79, QED 0.66
Compound (SMILES): COc1cccc(OC)c1-c1ccc(C#N)c(C(F)(F)F)c1
InChIKey: SKHDYGGOADEMIW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR in MDA-MB453-MMTV-luci cells by functional assay
Measurement: IC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 307.27, ALogP 4.26, HBA 3, HBD 0, PSA 42.25, QED 0.85
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(N1CCNCC1)n2Cc1ccccc1
InChIKey: OSWQQKHGTFZUND-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 340.39, ALogP -0.12, HBA 7, HBD 2, PSA 87.95, QED 0.69
Compound (SMILES): CN(c1ccccc1CCCn1nnnc1[C@@H](COCc1ccccc1)NC(=O)C(C)(C)N)S(C)(=O)=O
InChIKey: BZBGSSLDPMKZOZ-OAQYLSRUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 glioma cells assessed as intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 529.67, ALogP 1.81, HBA 9, HBD 2, PSA 145.33, QED 0.34
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnn(CCCc2ccccc2NS(C)(=O)=O)n1
InChIKey: CQAHZJYSVUUANW-OAQYLSRUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 glioma cells assessed as intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 515.64, ALogP 1.79, HBA 9, HBD 3, PSA 154.12, QED 0.31
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCc1cc2ccccc2n1S(C)(=O)=O
InChIKey: BYSGTBYTIYEXGG-OAQYLSRUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 glioma cells assessed as intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 525.64, ALogP 1.79, HBA 10, HBD 2, PSA 147.02, QED 0.3
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnn(CCc2cc3ccccc3n2S(C)(=O)=O)n1
InChIKey: NUURNISWEQLCKY-OAQYLSRUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 glioma cells assessed as intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 525.64, ALogP 1.79, HBA 10, HBD 2, PSA 147.02, QED 0.3
Compound (SMILES): COC(=O)C(c1ccccc1)n1nnnc1[C@@H](COCc1ccccc1)NC(=O)C(C)(C)N
InChIKey: LPWJMAWMFHNOQH-MRTLOADZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 glioma cells assessed as intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 452.52, ALogP 1.55, HBA 9, HBD 2, PSA 134.25, QED 0.44
Compound (SMILES): Cn1c(=O)c2c(nc(N3CCCC(N)C3)n2Cc2ccccc2)n(C)c1=O
InChIKey: BLGQZJNVPWQDPL-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Binding affinity to human recombinant DPP4 (39 to 766 residues) at 5 uM by isothermal titration calorimetry
Measurement: Kd = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 368.44, ALogP 0.41, HBA 8, HBD 1, PSA 91.08, QED 0.72
Compound (SMILES): COC(=O)C(c1ccccc1)n1nnc([C@@H](COCc2ccccc2)NC(=O)C(C)(C)N)n1
InChIKey: GDALGIMYCYQPDB-MRTLOADZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human GHSR1a after 1 hr
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 452.52, ALogP 1.55, HBA 9, HBD 2, PSA 134.25, QED 0.44
Compound (SMILES): CC(C)=CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C
InChIKey: RWNXMLKAIWDHLU-GOSISDBHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 450.54, ALogP 1.67, HBA 9, HBD 1, PSA 108.15, QED 0.45
Compound (SMILES): CC(C)=CCn1c(N2CCC[C@H](N)C2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C
InChIKey: RWNXMLKAIWDHLU-SFHVURJKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Binding affinity to human recombinant DPP4 (39 to 766 residues) by surface plasmon resonance analysis
Measurement: Kd = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 450.54, ALogP 1.67, HBA 9, HBD 1, PSA 108.15, QED 0.45
Compound (SMILES): CC(C)=CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nccc3ccccc13)c(=O)n2C
InChIKey: XWGIZMOOTLOFBG-LJQANCHMSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [N-methyl-3H]scopolamine from human recombinant muscarinic M1 receptor expressed in CHO cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 473.58, ALogP 2.39, HBA 9, HBD 1, PSA 103.97, QED 0.45
Compound (SMILES): CC(C)=CCn1c(N2CCC[C@H](N)C2)nc2c1c(=O)n(Cc1nccc3ccccc13)c(=O)n2C
InChIKey: XWGIZMOOTLOFBG-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [N-methyl-3H]scopolamine from human recombinant muscarinic M1 receptor expressed in CHO cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 473.58, ALogP 2.39, HBA 9, HBD 1, PSA 103.97, QED 0.45
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C
InChIKey: RTLMDPZJJMPFHI-QGZVFWFLSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [N-methyl-3H]scopolamine from human recombinant muscarinic M1 receptor expressed in CHO cells
Measurement: IC50 = 6161 nM (pChEMBL 5.210000038146973)
Descriptors: MW 434.5, ALogP 0.73, HBA 9, HBD 1, PSA 108.15, QED 0.47
Compound (SMILES): CC#CCn1c(N2CCC[C@H](N)C2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C
InChIKey: RTLMDPZJJMPFHI-KRWDZBQOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [N-methyl-3H]scopolamine from human recombinant muscarinic M1 receptor expressed in CHO cells
Measurement: IC50 = 1129 nM (pChEMBL 5.949999809265137)
Descriptors: MW 434.5, ALogP 0.73, HBA 9, HBD 1, PSA 108.15, QED 0.47
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1ccc(OC)cc1)c(=O)n2C
InChIKey: GEKJAYDKEVECQC-QGZVFWFLSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [N-methyl-3H]scopolamine from human recombinant muscarinic M1 receptor expressed in CHO cells
Measurement: IC50 = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 436.52, ALogP 0.9, HBA 9, HBD 1, PSA 100.31, QED 0.6
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CC(=O)c1ccccc1OCC(=O)NC)c(=O)n2C
InChIKey: LDBVZECKRQSPDM-QGZVFWFLSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [N-methyl-3H]scopolamine from human recombinant muscarinic M1 receptor expressed in CHO cells
Measurement: IC50 = 1174 nM (pChEMBL 5.929999828338623)
Descriptors: MW 521.58, ALogP -0.14, HBA 11, HBD 2, PSA 146.48, QED 0.31
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)cc3ccccc13)c(=O)n2C
InChIKey: DFWUAFCLJJBUNR-LJQANCHMSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [N-methyl-3H]scopolamine from human recombinant muscarinic M1 receptor expressed in CHO cells
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 471.57, ALogP 1.75, HBA 9, HBD 1, PSA 103.97, QED 0.46
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
InChIKey: LTXREWYXXSTFRX-QGZVFWFLSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin) preincubated for 20 mins followed by Nle-Pro-AMC addition measured for 40 mins by continuous fluorescence assay
Measurement: IC50 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 472.55, ALogP 1.15, HBA 10, HBD 1, PSA 116.86, QED 0.44
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCCCNS(C)(=O)=O
InChIKey: QYOFYAKDSWQGDP-QGZVFWFLSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human GHSR1a after 1 hr
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 467.6, ALogP 0.5, HBA 9, HBD 3, PSA 154.12, QED 0.34
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCc1nnn[nH]1
InChIKey: AWORQDVTWQVKQK-CYBMUJFWSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human GHSR1a after 1 hr
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 400.45, ALogP -0.46, HBA 10, HBD 3, PSA 162.41, QED 0.41
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCCCNC(=O)OCc1ccccc1
InChIKey: ADRLGDSTSUIHQI-HSZRJFAPSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 glioma cells assessed as intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 523.64, ALogP 2.88, HBA 9, HBD 3, PSA 146.28, QED 0.26
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCCC#N
InChIKey: YVSYNXWGSBGAME-MRXNPFEDSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 glioma cells assessed as intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 385.47, ALogP 1.48, HBA 8, HBD 2, PSA 131.74, QED 0.56
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnn(CCCCC#N)n1
InChIKey: AIYLRQHXTNYMHM-MRXNPFEDSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human GHSR1a after 1 hr
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 385.47, ALogP 1.48, HBA 8, HBD 2, PSA 131.74, QED 0.56
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CC#N
InChIKey: HENKBWCTILPTTD-CYBMUJFWSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 glioma cells assessed as intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 343.39, ALogP 0.31, HBA 8, HBD 2, PSA 131.74, QED 0.7
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnn(CC#N)n1
InChIKey: WQALFVTYJUEIKG-CYBMUJFWSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human GHSR1a after 1 hr
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 343.39, ALogP 0.31, HBA 8, HBD 2, PSA 131.74, QED 0.7
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCC#N
InChIKey: MYJPZNZBOVFLEU-CQSZACIVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 glioma cells assessed as intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 357.42, ALogP 0.7, HBA 8, HBD 2, PSA 131.74, QED 0.67
Compound (SMILES): Nc1nc(CCc2ccccc2)cc(=O)[nH]1
InChIKey: CNBSPUGFNQVSJS-UHFFFAOYSA-N
Target: Endothiapepsin (SINGLE PROTEIN), Cryphonectria parasitica
UniProt: P11838
Assay: Binding affinity to endothiapepsin by Biocore ISA
Measurement: Kd = 220000 nM (pChEMBL 3.6600000858306885)
Descriptors: MW 215.26, ALogP 1.14, HBA 3, HBD 2, PSA 71.77, QED 0.81
Compound (SMILES): O=C1C[C@H]2[C@@H](C1)c1cc(O)ccc1O[C@H]2c1ccc(O)cc1
InChIKey: GUBQQMYDBCRCTJ-ZVZYQTTQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 296.32, ALogP 3.29, HBA 4, HBD 2, PSA 66.76, QED 0.85
Compound (SMILES): O=C1CC[C@@H]2[C@H](C1)c1cc(O)ccc1O[C@@H]2c1ccc(O)cc1
InChIKey: ZHCLSBXFNCMUQE-JTDSTZFVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 310.35, ALogP 3.68, HBA 4, HBD 2, PSA 66.76, QED 0.84
Compound (SMILES): O=C1CC[C@@H]2c3cc(O)ccc3O[C@H](c3ccc(O)cc3)[C@@H]2C1
InChIKey: CYXAWKURWPNXGM-SZVBFZGTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 310.35, ALogP 3.68, HBA 4, HBD 2, PSA 66.76, QED 0.84
Compound (SMILES): Oc1ccc([C@@H]2Oc3ccc(O)cc3[C@@H]3C[C@@H](C(F)(F)F)C[C@@H]32)cc1
InChIKey: CLYUNXJFERDYMU-TZJWZKGTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 350.34, ALogP 4.9, HBA 3, HBD 2, PSA 49.69, QED 0.77
Compound (SMILES): Oc1ccc([C@@H]2Oc3ccc(O)cc3[C@@H]3C[C@H](C(F)(F)F)C[C@@H]32)cc1
InChIKey: CLYUNXJFERDYMU-VHWLVUOQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha
Measurement: Ki = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 350.34, ALogP 4.9, HBA 3, HBD 2, PSA 49.69, QED 0.77
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H](C1)c1cc(O)ccc1O[C@H]2c1ccc(O)cc1
InChIKey: GBXITKZDKXHVTN-FGLZHVGKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 296.37, ALogP 4.36, HBA 3, HBD 2, PSA 49.69, QED 0.82
Compound (SMILES): CNCc1cc(C#CCCN2CCCCC2)ccc1Oc1ccc(SC)cc1
InChIKey: WTAQICPSTMPTOD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 394.58, ALogP 5.15, HBA 4, HBD 1, PSA 24.5, QED 0.52
Compound (SMILES): CNCc1cc(C#CCCN2CCOCC2)ccc1Oc1ccc(SC)cc1
InChIKey: DYUSEVKSEDICGM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 396.56, ALogP 3.99, HBA 5, HBD 1, PSA 33.73, QED 0.57
Compound (SMILES): CNCc1cc(C#CCCN2CCOCC2)ccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: GTLCRPKCYIDHGJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 419.35, ALogP 4.58, HBA 4, HBD 1, PSA 33.73, QED 0.7
Compound (SMILES): CNCc1cc(C#CCCN2CCOCC2)ccc1Oc1ccc(SC)c(C)c1
InChIKey: KUYNMYBNRQCGCC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 410.58, ALogP 4.3, HBA 5, HBD 1, PSA 33.73, QED 0.54
Compound (SMILES): CNCc1cc(C#CCCN2CCOCC2)ccc1Oc1ccc(Cl)cc1
InChIKey: AGFIIERRTNLUMS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 384.91, ALogP 3.93, HBA 4, HBD 1, PSA 33.73, QED 0.77
Compound (SMILES): CNCc1cc(C#CCCN2CCOCC2)ccc1Oc1ccccc1
InChIKey: OICXGVDCXUDGKS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 350.46, ALogP 3.27, HBA 4, HBD 1, PSA 33.73, QED 0.81
Compound (SMILES): CNCc1cc(C#CCCN2CCOCC2)ccc1Oc1ccc(C(F)(F)F)cc1
InChIKey: RVSCXYLNWULPGJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 418.46, ALogP 4.29, HBA 4, HBD 1, PSA 33.73, QED 0.71
Compound (SMILES): CNCc1cc(C#CCCN2CCOCC2)ccc1Oc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: MFLUAACJGOHFDP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 452.9, ALogP 4.94, HBA 4, HBD 1, PSA 33.73, QED 0.63
Compound (SMILES): CNCc1cc(C#CCCN2CCOCC2)ccc1Oc1cccc(F)c1
InChIKey: SYDKBCVMFJSWKD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 368.45, ALogP 3.41, HBA 4, HBD 1, PSA 33.73, QED 0.79
Compound (SMILES): CNCc1cc(C#CCCN2CCOCC2)ccc1Oc1cccc(Cl)c1
InChIKey: VAICHSCZMSGKPN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 384.91, ALogP 3.93, HBA 4, HBD 1, PSA 33.73, QED 0.77
Compound (SMILES): CNCc1cc(C#CCCN2CCOCC2)ccc1Oc1ccc(F)cc1Cl
InChIKey: DUKRHXPXPYNWKN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 402.9, ALogP 4.06, HBA 4, HBD 1, PSA 33.73, QED 0.74
Compound (SMILES): CNCc1cc(C#CCCN2CCSCC2)ccc1Oc1ccc(SC)cc1
InChIKey: KECSEMPMGDAAQZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 412.62, ALogP 4.71, HBA 5, HBD 1, PSA 24.5, QED 0.52
Compound (SMILES): CNCc1cc(C#CCCN2CCSCC2)ccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: BQBXKSFQNZVIMG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 435.42, ALogP 5.3, HBA 4, HBD 1, PSA 24.5, QED 0.62
Compound (SMILES): CNCc1cc(C#CCCN2CCN(C(C)C)CC2)ccc1Oc1ccc(SC)cc1
InChIKey: BJWZNXSSJMLUNB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 437.65, ALogP 4.69, HBA 5, HBD 1, PSA 27.74, QED 0.48
Compound (SMILES): CNCc1cc(C#CCCN2CCC(F)CC2)ccc1Oc1ccc(SC)cc1
InChIKey: YKCOYIKIANOWTN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 412.57, ALogP 5.1, HBA 4, HBD 1, PSA 24.5, QED 0.51
Compound (SMILES): CNCc1cc(C#CCCN2CCC(F)CC2)ccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: QSADIYOOZUGQQY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 435.37, ALogP 5.68, HBA 3, HBD 1, PSA 24.5, QED 0.59
Compound (SMILES): CNCc1cc(C#CCCN2CCN(C3CC3)CC2)ccc1Oc1ccc(SC)cc1
InChIKey: NLDYNKODZYDSNC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 435.64, ALogP 4.44, HBA 5, HBD 1, PSA 27.74, QED 0.49
Compound (SMILES): CNCc1cc(C#CCCNC2CC2)ccc1Oc1ccc(SC)cc1
InChIKey: HAZUWABOLNYYCL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 366.53, ALogP 4.41, HBA 4, HBD 2, PSA 33.29, QED 0.41
Compound (SMILES): CNCc1cc(C#CCCNC2CC2)ccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: CEQAEEYYVALJJW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 389.33, ALogP 5, HBA 3, HBD 2, PSA 33.29, QED 0.52
Compound (SMILES): CNCc1cc(C#CCCN(C)C2CC2)ccc1Oc1ccc(SC)cc1
InChIKey: FWJKAQILVAFVQQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 380.56, ALogP 4.76, HBA 4, HBD 1, PSA 24.5, QED 0.53
Compound (SMILES): CNCc1cc(C#CCCN(C)C2CC2)ccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: VTPCFOYQLMVYRO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 403.35, ALogP 5.34, HBA 3, HBD 1, PSA 24.5, QED 0.63
Compound (SMILES): CNCc1cc(C#CCCN2CCNC(=O)C2)ccc1Oc1ccc(SC)cc1
InChIKey: HAOCEOSCGBBHFB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 409.56, ALogP 3.09, HBA 5, HBD 2, PSA 53.6, QED 0.54
Compound (SMILES): CNCc1cc(C#CCCN2CCN(C(C)C)C(=O)C2)ccc1Oc1ccc(SC)cc1
InChIKey: UTVHDSOXYJJRDY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 451.64, ALogP 4.21, HBA 5, HBD 1, PSA 44.81, QED 0.48
Compound (SMILES): CNCc1cc(C#CCCN2CCCN(C(C)C)CC2)ccc1Oc1ccc(SC)cc1
InChIKey: MKSDMOQTAOJLSE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 451.68, ALogP 5.08, HBA 5, HBD 1, PSA 27.74, QED 0.45
Compound (SMILES): NCCCCCCNC(=O)C(Cc1ccccc1)NC(=O)C1(NC(=O)c2cc3ccccc3s2)CCCCC1
InChIKey: ADGHQEZPCIXCCY-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q64077
Assay: Agonist activity at NK2 receptor in guinea pig smooth muscle
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 548.75, ALogP 4.7, HBA 5, HBD 4, PSA 113.32, QED 0.23
Compound (SMILES): CCCCN(CCCC)CCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)C1(NC(=O)c2cc3ccccc3s2)CCCCC1
InChIKey: FHBFYBOSRIQZHG-SSEXGKCCSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q64077
Assay: Agonist activity at NK2 receptor in guinea pig smooth muscle
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 618.89, ALogP 6.47, HBA 5, HBD 3, PSA 90.54, QED 0.15
Compound (SMILES): O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCCC2)CCCCC1)c1cc2ccccc2s1
InChIKey: XLUWKRGQEQCIRX-AREMUKBSSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q64077
Assay: Agonist activity at NK2 receptor in guinea pig smooth muscle
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 560.76, ALogP 4.66, HBA 5, HBD 3, PSA 90.54, QED 0.3
Compound (SMILES): O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCCC1)c1cc2ccccc2s1
InChIKey: VXOBPLNQEJHCKR-AREMUKBSSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q64077
Assay: Agonist activity at NK2 receptor in guinea pig smooth muscle
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 576.76, ALogP 3.9, HBA 6, HBD 3, PSA 99.77, QED 0.3
Compound (SMILES): CC1CCCCN1CCCNC(=O)[C@H](Cc1ccccc1)NC(=O)C1(NC(=O)c2cc3ccccc3s2)CCCCC1
InChIKey: QOPWWVFDWSBQHN-NMXAJACMSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q64077
Assay: Agonist activity at NK2 receptor in guinea pig smooth muscle
Measurement: Ki < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 588.82, ALogP 5.44, HBA 5, HBD 3, PSA 90.54, QED 0.26
Compound (SMILES): CC1CCCCN1CCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)C1(NC(=O)c2cc3ccccc3s2)CCCCC1
InChIKey: QOPWWVFDWSBQHN-MPSNESSQSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q64077
Assay: Agonist activity at NK2 receptor in guinea pig smooth muscle
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 588.82, ALogP 5.44, HBA 5, HBD 3, PSA 90.54, QED 0.26
Compound (SMILES): CCCCN(CCCC)CCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)C1(NC(=O)c2cc3ccccc3s2)CCc2ccccc21
InChIKey: WCTPDNWSGMTDLQ-LXJLEQQOSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human NK2 expressed in CHO-K1 cells
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 652.91, ALogP 6.61, HBA 5, HBD 3, PSA 90.54, QED 0.11
Compound (SMILES): O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCCC2)CCc2ccccc21)c1cc2ccccc2s1
InChIKey: PLGOSQCZTVEKNP-ZMLFZXNESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human NK2 expressed in CHO-K1 cells
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 594.78, ALogP 4.8, HBA 5, HBD 3, PSA 90.54, QED 0.22
Compound (SMILES): O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCc2ccccc21)c1cc2ccccc2s1
InChIKey: GXIZWYDJPVSHBX-ZMLFZXNESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human NK2 expressed in CHO-K1 cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 610.78, ALogP 4.04, HBA 6, HBD 3, PSA 99.77, QED 0.22
Compound (SMILES): CN1CCN(CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)C2(NC(=O)c3cc4ccccc4s3)CCc3ccccc32)CC1
InChIKey: SKKXRUVXCQJZGP-XMGIQNEDSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human NK2 expressed in CHO-K1 cells
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 623.82, ALogP 3.95, HBA 6, HBD 3, PSA 93.78, QED 0.22
Compound (SMILES): CCCCN(CCCC)CCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)C1(NC(=O)c2cc3ccccc3s2)Cc2ccccc2C1
InChIKey: LNCSKIVFDGRAQA-MGBGTMOVSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q64077
Assay: Agonist activity at NK2 receptor in guinea pig smooth muscle
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 652.9, ALogP 6.3, HBA 5, HBD 3, PSA 90.54, QED 0.12
Compound (SMILES): O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCCC2)Cc2ccccc2C1)c1cc2ccccc2s1
InChIKey: AVFCWIYMFNPMIP-GDLZYMKVSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q64077
Assay: Agonist activity at NK2 receptor in guinea pig smooth muscle
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 594.78, ALogP 4.5, HBA 5, HBD 3, PSA 90.54, QED 0.22
Compound (SMILES): O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)Cc2ccccc2C1)c1cc2ccccc2s1
InChIKey: HBFPLRNQVZTHGZ-GDLZYMKVSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q64077
Assay: Agonist activity at NK2 receptor in guinea pig smooth muscle
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 610.78, ALogP 3.73, HBA 6, HBD 3, PSA 99.77, QED 0.22
Compound (SMILES): CN1CCN(CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)C2(NC(=O)c3cc4ccccc4s3)Cc3ccccc3C2)CC1
InChIKey: DDUDXQJJRXDLAT-SSEXGKCCSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q64077
Assay: Agonist activity at NK2 receptor in guinea pig smooth muscle
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 623.82, ALogP 3.65, HBA 6, HBD 3, PSA 93.78, QED 0.22
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC1=O
InChIKey: VRTNUMBPIBDYLD-BURNTYAHSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to integrin alpha-v-beta-3 receptor by solid phase binding assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 645.72, ALogP -2.8, HBA 8, HBD 10, PSA 273.8, QED 0.07
Compound (SMILES): CC(C)C[C@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AXPXTJPQSSUWFY-KJJMTIBFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to integrin alpha-v-beta-3 receptor by solid phase binding assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 659.75, ALogP -2.46, HBA 8, HBD 9, PSA 265.01, QED 0.07