lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Br.N=C(N)SCc1ccccc1C(=O)c1cc(Cl)ccc1CSC(=N)N
InChIKey: QWUDSALJGLRXOY-UHFFFAOYSA-N
Target: Natural resistance-associated macrophage protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49279
Assay: Inhibition of NRAMP1 expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.94, ALogP 3.82, HBA 5, HBD 4, PSA 116.81, QED 0.34
Compound (SMILES): Br.N=C(N)SCc1cccc2c1oc1c(CSC(=N)N)cccc12
InChIKey: HVIBUTXLEBCIOU-UHFFFAOYSA-N
Target: Natural resistance-associated macrophage protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49279
Assay: Inhibition of NRAMP1 expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.47, ALogP 3.84, HBA 5, HBD 4, PSA 112.88, QED 0.42
Compound (SMILES): Br.N=C(N)SCc1cccc2c1-c1c(CSC(=N)N)cccc1-2
InChIKey: JVVWTWRGYPSDBU-UHFFFAOYSA-N
Target: Natural resistance-associated macrophage protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49279
Assay: Inhibition of NRAMP1 expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.47, ALogP 3.59, HBA 4, HBD 4, PSA 99.74, QED 0.43
Compound (SMILES): Br.N=C(N)SCc1cccc2c1sc1c(CSC(=N)N)cccc12
InChIKey: GVKGXYWAAXJGAF-UHFFFAOYSA-N
Target: Natural resistance-associated macrophage protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49279
Assay: Inhibition of NRAMP1 expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.53, ALogP 4.31, HBA 5, HBD 4, PSA 99.74, QED 0.41
Compound (SMILES): Br.N=C(N)SCc1cccc2c1C(=O)c1c(CSC(=N)N)cccc1-2
InChIKey: DJWVZFYECSKFNB-UHFFFAOYSA-N
Target: Natural resistance-associated macrophage protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49279
Assay: Inhibition of NRAMP1 expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.48, ALogP 3.15, HBA 5, HBD 4, PSA 116.81, QED 0.42
Compound (SMILES): N=C(N)SCc1cccc2sc3cccc(CSC(=N)N)c3c12
InChIKey: DVMHUQSGVOMRKB-UHFFFAOYSA-N
Target: Natural resistance-associated macrophage protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49279
Assay: Inhibition of NRAMP1 expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.53, ALogP 4.31, HBA 5, HBD 4, PSA 99.74, QED 0.41
Compound (SMILES): N=C(N)SCc1cccc2c1-c1c(CSC(=N)N)cccc1C2=O
InChIKey: FNXISSGFJKJMKY-UHFFFAOYSA-N
Target: Natural resistance-associated macrophage protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49279
Assay: Inhibition of NRAMP1 expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.48, ALogP 3.15, HBA 5, HBD 4, PSA 116.81, QED 0.42
Compound (SMILES): N=C(N)SCc1cccc2c1Oc1c(CSC(=N)N)cccc1S2
InChIKey: YPBKXBQJGRXXJQ-UHFFFAOYSA-N
Target: Natural resistance-associated macrophage protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49279
Assay: Inhibition of NRAMP1 expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.53, ALogP 4.2, HBA 6, HBD 4, PSA 108.97, QED 0.4
Compound (SMILES): N=C(N)SCc1cccc2cc3cccc(CSC(=N)N)c3nc12
InChIKey: DXUPGDWGOABSDH-UHFFFAOYSA-N
Target: Natural resistance-associated macrophage protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49279
Assay: Inhibition of NRAMP1 expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.49, ALogP 3.64, HBA 5, HBD 4, PSA 112.63, QED 0.32
Compound (SMILES): Br.N=C(N)SCc1cccc2c1oc1c(CSC(=N)N)cc(F)cc12
InChIKey: BTKSSXZWZDANBV-UHFFFAOYSA-N
Target: Natural resistance-associated macrophage protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49279
Assay: Inhibition of NRAMP1 expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.45, ALogP 3.98, HBA 5, HBD 4, PSA 112.88, QED 0.41
Compound (SMILES): Br.N=C(N)SCc1cc(F)cc2c1sc1c(CSC(=N)N)cc(Cl)cc12
InChIKey: UDFWJRCLVWLESI-UHFFFAOYSA-N
Target: Natural resistance-associated macrophage protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49279
Assay: Inhibition of NRAMP1 expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.97, ALogP 5.1, HBA 5, HBD 4, PSA 99.74, QED 0.35
Compound (SMILES): Br.N=C(N)SCc1cccc2c1sc1c(CSC(=N)N)cc(F)cc12
InChIKey: BXNZRUNDBZECHW-UHFFFAOYSA-N
Target: Natural resistance-associated macrophage protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49279
Assay: Inhibition of NRAMP1 expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.52, ALogP 4.45, HBA 5, HBD 4, PSA 99.74, QED 0.4
Compound (SMILES): Br.N=C(N)SCc1c(F)ccc2c1oc1c(CSC(=N)N)c(F)ccc12
InChIKey: NCVJRXWTQAKFER-UHFFFAOYSA-N
Target: Natural resistance-associated macrophage protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49279
Assay: Inhibition of NRAMP1 expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.44, ALogP 4.12, HBA 5, HBD 4, PSA 112.88, QED 0.4
Compound (SMILES): Br.N=C(N)SCc1c(Br)ccc2c1oc1c(CSC(=N)N)c(Br)ccc12
InChIKey: GRZPOUXOMNAORQ-UHFFFAOYSA-N
Target: Natural resistance-associated macrophage protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49279
Assay: Inhibition of NRAMP1 expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.26, ALogP 5.36, HBA 5, HBD 4, PSA 112.88, QED 0.28
Compound (SMILES): Br.N=C(N)SCc1c(Cl)ccc2c1oc1c(CSC(=N)N)c(Cl)ccc12
InChIKey: VJODGOAXUZCYFX-UHFFFAOYSA-N
Target: Natural resistance-associated macrophage protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49279
Assay: Inhibition of NRAMP1 expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.36, ALogP 5.15, HBA 5, HBD 4, PSA 112.88, QED 0.35
Compound (SMILES): Br.N=C(N)SCc1cccc2c1sc1c(CSC(=N)N)c(Br)ccc12
InChIKey: OBBMTBCISWLMOI-UHFFFAOYSA-N
Target: Natural resistance-associated macrophage protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49279
Assay: Inhibition of NRAMP1 expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.43, ALogP 5.07, HBA 5, HBD 4, PSA 99.74, QED 0.34
Compound (SMILES): Br.N=C(N)SCc1c(Br)ccc2c1sc1c(CSC(=N)N)c(Br)ccc12
InChIKey: QJHFEURRBIRASG-UHFFFAOYSA-N
Target: Natural resistance-associated macrophage protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49279
Assay: Inhibition of NRAMP1 expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.33, ALogP 5.83, HBA 5, HBD 4, PSA 99.74, QED 0.26
Compound (SMILES): O=C(C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1)N1CCN(c2ccncc2)CC1
InChIKey: JTAHVRVJBAFOQP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.6, ALogP 1.84, HBA 8, HBD 0, PSA 99.6, QED 0.57
Compound (SMILES): O=C(C1CCN(S(=O)(=O)c2cccc3nsnc23)C1)N1CCN(c2ccncc2)CC1
InChIKey: HEZRSHOUECQBJY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.57, ALogP 1.45, HBA 8, HBD 0, PSA 99.6, QED 0.58
Compound (SMILES): O=C(C1CN(S(=O)(=O)c2cccc3nsnc23)C1)N1CCN(c2ccncc2)CC1
InChIKey: APBJGJLFJDPSAH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 444.54, ALogP 1.06, HBA 8, HBD 0, PSA 99.6, QED 0.59
Compound (SMILES): O=C(C1CN(S(=O)(=O)c2cccc3nonc23)C1)N1CCN(c2ccncc2)CC1
InChIKey: SFGOSMWGGBAPSM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 428.47, ALogP 0.59, HBA 8, HBD 0, PSA 112.74, QED 0.59
Compound (SMILES): O=C(C1CN(S(=O)(=O)c2ccccc2OC(F)(F)F)C1)N1CCN(c2ccncc2)CC1
InChIKey: ABCISIOUDAPUAB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 470.47, ALogP 1.95, HBA 6, HBD 0, PSA 83.05, QED 0.66
Compound (SMILES): CCN(C)c1nc2ccc(C(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccc(F)cc3)NC(=O)OCc3cncs3)cc2o1
InChIKey: CMTFRXHEOAAMBF-IZZNHLLZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 597.71, ALogP 4.88, HBA 9, HBD 2, PSA 121.03, QED 0.22
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C(=O)c1ccc2nc(N)oc2c1
InChIKey: HKJYWDQSNKARFG-XZOQPEGZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 537.64, ALogP 3.86, HBA 9, HBD 3, PSA 143.81, QED 0.26
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C(=O)c1ccc2nc(NC3CCN(C)CC3)oc2c1
InChIKey: OKOGYZXIHINVRK-URLMMPGGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 634.8, ALogP 4.79, HBA 10, HBD 3, PSA 133.06, QED 0.19
Compound (SMILES): CCN(C)c1nc2ccc(C(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OCc3ccc4c(c3)OCO4)cc2o1
InChIKey: QKFSCFHGGPCBMY-WUFINQPMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 616.72, ALogP 5.01, HBA 9, HBD 2, PSA 126.6, QED 0.21
Compound (SMILES): Cc1nc2ccc(C(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OCc3cncs3)cc2o1
InChIKey: NVWBTVGTFCSKEI-LOSJGSFVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 536.65, ALogP 4.59, HBA 8, HBD 2, PSA 117.79, QED 0.29
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C(=O)c1ccc2nc(-c3ccccc3)oc2c1
InChIKey: PFOCQARJLIDBDQ-URLMMPGGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 598.73, ALogP 5.95, HBA 8, HBD 2, PSA 117.79, QED 0.18
Compound (SMILES): CCN(C)c1nc2ccc(C(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OCc3cccnc3)cc2o1
InChIKey: AOVQXARIZDLJRY-WUFINQPMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 573.69, ALogP 4.68, HBA 8, HBD 2, PSA 121.03, QED 0.24
Compound (SMILES): CCN(C)c1nc2ccc(C(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OCc3ccncc3)cc2o1
InChIKey: NBXKPHVFWKOIHD-WUFINQPMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 573.69, ALogP 4.68, HBA 8, HBD 2, PSA 121.03, QED 0.24
Compound (SMILES): CCN(C)c1nc2ccc(C(=O)N(CCN(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OCc3cncs3)cc2o1
InChIKey: UICZFGBRBAVNHU-IZZNHLLZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 594.74, ALogP 3.64, HBA 10, HBD 2, PSA 124.27, QED 0.23
Compound (SMILES): CCN(C)c1nc2ccc(C(=O)N(CCN3CCOCC3)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OCc3cncs3)cc2o1
InChIKey: WCLGDMOUQNNCRI-WUFINQPMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 636.77, ALogP 3.41, HBA 11, HBD 2, PSA 133.5, QED 0.21
Compound (SMILES): CCN(C)c1nc2ccc(C(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OCc3cncs3)cc2o1
InChIKey: RGTBBKSFLZZHLT-IZZNHLLZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 579.72, ALogP 4.74, HBA 9, HBD 2, PSA 121.03, QED 0.23
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)N1CCNCC1
InChIKey: ZHYVGDBBFIUWNS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using [3H]NAD+ after 1 hr by scintillation counting
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 371.42, ALogP 0.9, HBA 5, HBD 3, PSA 90.12, QED 0.75
Compound (SMILES): NC1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CC1
InChIKey: OIRXEJBGBNMAEY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using [3H]NAD+ after 1 hr by scintillation counting
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 385.44, ALogP 1.42, HBA 5, HBD 3, PSA 104.11, QED 0.74
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)N1CCNC[C@H]1c1ccccc1
InChIKey: VYBRSTDIXMSCGM-QFIPXVFZSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using [3H]NAD+ after 1 hr by scintillation counting
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 447.51, ALogP 2.64, HBA 5, HBD 3, PSA 90.12, QED 0.57
Compound (SMILES): CN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CC1
InChIKey: XNYFTBIZCSSKCL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using [3H]NAD+ after 1 hr by scintillation counting
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 385.44, ALogP 1.25, HBA 5, HBD 2, PSA 81.33, QED 0.83
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)N1CCN(C2CCCC2)CC1
InChIKey: VTZGIBQZSWQQFS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using [3H]NAD+ after 1 hr by scintillation counting
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 439.54, ALogP 2.56, HBA 5, HBD 2, PSA 81.33, QED 0.77
Compound (SMILES): O=C1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CCN1
InChIKey: GLEKMQVQUBOMFS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using [3H]NAD+ after 1 hr by scintillation counting
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 385.4, ALogP 0.43, HBA 5, HBD 3, PSA 107.19, QED 0.71
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)N1CCN(C(=O)C2CC2)CC1
InChIKey: NSQHXNPYNJLNJA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using [3H]NAD+ after 1 hr by scintillation counting
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 439.49, ALogP 1.55, HBA 5, HBD 2, PSA 98.4, QED 0.75
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CC1
InChIKey: QURUROQCFCSSBS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using [3H]NAD+ after 1 hr by scintillation counting
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 413.45, ALogP 1.16, HBA 5, HBD 2, PSA 98.4, QED 0.79
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)N1CCN(C(=O)C(F)(F)F)CC1
InChIKey: YPVFJFDJTITJSK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using [3H]NAD+ after 1 hr by scintillation counting
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 467.42, ALogP 1.7, HBA 5, HBD 2, PSA 98.4, QED 0.67
Compound (SMILES): O=C(c1ccccc1)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CC1
InChIKey: SXXZJCHRUKKCEB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using [3H]NAD+ after 1 hr by scintillation counting
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 475.52, ALogP 2.46, HBA 5, HBD 2, PSA 98.4, QED 0.6
Compound (SMILES): CN(C)C(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CC1
InChIKey: KPICWBKXUKUCNP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using [3H]NAD+ after 1 hr by scintillation counting
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 442.5, ALogP 1.3, HBA 5, HBD 2, PSA 101.64, QED 0.75
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CC1
InChIKey: KSLDOSRWFBDYRY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using [3H]NAD+ after 1 hr by scintillation counting
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 449.51, ALogP 0.58, HBA 6, HBD 2, PSA 115.47, QED 0.71
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)N1CCN(c2ccccc2)CC1
InChIKey: BGJPWHJEDHSWDM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using [3H]NAD+ after 1 hr by scintillation counting
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 447.51, ALogP 2.82, HBA 5, HBD 2, PSA 81.33, QED 0.64
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)N1CCN(c2ccncc2)CC1
InChIKey: BDPJKAORASQKHG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using [3H]NAD+ after 1 hr by scintillation counting
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 448.5, ALogP 2.22, HBA 6, HBD 2, PSA 94.22, QED 0.64
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)N1CCN(c2cccnc2)CC1
InChIKey: GCRQDGOVBJEVCT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using [3H]NAD+ after 1 hr by scintillation counting
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 448.5, ALogP 2.22, HBA 6, HBD 2, PSA 94.22, QED 0.64
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)N1CCN(c2ccccn2)CC1
InChIKey: MRVGWOBRIRYOAG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using [3H]NAD+ after 1 hr by scintillation counting
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 448.5, ALogP 2.22, HBA 6, HBD 2, PSA 94.22, QED 0.64
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)N1CCN(c2cnccn2)CC1
InChIKey: YPTKEKWQKTUVGP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using [3H]NAD+ after 1 hr by scintillation counting
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 449.49, ALogP 1.61, HBA 7, HBD 2, PSA 107.11, QED 0.62
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)N1CCN(c2ncccn2)CC1
InChIKey: ZSUOWOIPJBDJFM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using [3H]NAD+ after 1 hr by scintillation counting
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 449.49, ALogP 1.61, HBA 7, HBD 2, PSA 107.11, QED 0.62
Compound (SMILES): O=C1CCCN1c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F
InChIKey: GWOBEUQZAWARGN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: PARP Enzyme Inhibition Assay: PARP1 assay was conducted in PARP assay buffer containing 50 mM Tris pH 8.0, 1 mM DTT, 4 mM MgCl2. PARP reactions contained 1.5 uM [3H]-NAD+ (1.6 uCi/mmol), 200 nM biotinylated histone H1, 200 nM sIDNA, and 1 nM PARP enzyme. Auto reactions utilizing SPA bead-based detection were carried out in 100 uL volumes in white 96 well plates. Reactions were initiated by adding 50 ul of 2xNAD+ substrate mixture to 50 uL of 2x enzyme mixture containing PARP and DNA. These reactions were terminated by the addition of 150 uL of 1.5 mM benzamide (~1000-fold over its IC50). 170 uL of the stopped reaction mixtures were transferred to streptavidin Flash Plates, incubated for 1 hour, and counted using a TopCount microplate scintillation counter.
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 341.39, ALogP 2.51, HBA 3, HBD 1, PSA 66.06, QED 0.93
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F)N1CCN(c2ccccn2)CC1
InChIKey: ZPDQGDNBLYIOEK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: PARP Enzyme Inhibition Assay: PARP1 assay was conducted in PARP assay buffer containing 50 mM Tris pH 8.0, 1 mM DTT, 4 mM MgCl2. PARP reactions contained 1.5 uM [3H]-NAD+ (1.6 uCi/mmol), 200 nM biotinylated histone H1, 200 nM sIDNA, and 1 nM PARP enzyme. Auto reactions utilizing SPA bead-based detection were carried out in 100 uL volumes in white 96 well plates. Reactions were initiated by adding 50 ul of 2xNAD+ substrate mixture to 50 uL of 2x enzyme mixture containing PARP and DNA. These reactions were terminated by the addition of 150 uL of 1.5 mM benzamide (~1000-fold over its IC50). 170 uL of the stopped reaction mixtures were transferred to streptavidin Flash Plates, incubated for 1 hour, and counted using a TopCount microplate scintillation counter.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 447.51, ALogP 2.74, HBA 5, HBD 1, PSA 82.19, QED 0.67
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3nc4ccccc4o3)CC2)CN1)N1CCSC1
InChIKey: VCYICOLYXKWNLH-HOCLYGCPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using Gly-Pro-MCA as substrate after 60 mins by fluorometry
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 387.51, ALogP 1.21, HBA 7, HBD 1, PSA 64.85, QED 0.85
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3ccc4ccccc4n3)CC2)CN1)N1CCSC1
InChIKey: SSTVSRWQWWQPGX-HKUYNNGSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using Gly-Pro-MCA as substrate after 60 mins by fluorometry
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 397.55, ALogP 1.62, HBA 6, HBD 1, PSA 51.71, QED 0.85
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3ccnc4ccccc34)CC2)CN1)N1CCSC1
InChIKey: BMXBRFOOCBUQMA-LPHOPBHVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using Gly-Pro-MCA as substrate after 60 mins by fluorometry
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 397.55, ALogP 1.62, HBA 6, HBD 1, PSA 51.71, QED 0.85
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)c2ccccc2n1
InChIKey: APAWGWWWJOBFNB-PXNSSMCTSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using Gly-Pro-MCA as substrate after 60 mins by fluorometry
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 411.58, ALogP 1.93, HBA 6, HBD 1, PSA 51.71, QED 0.83
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3cc(C(F)(F)F)nc4ccccc34)CC2)CN1)N1CCSC1
InChIKey: JWKZKADFQDTDIU-YJBOKZPZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using Gly-Pro-MCA as substrate after 60 mins by fluorometry
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 465.55, ALogP 2.64, HBA 6, HBD 1, PSA 51.71, QED 0.75
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3ccnc4cc(Cl)ccc34)CC2)CN1)N1CCSC1
InChIKey: LMJHTBIYAYWJKI-LPHOPBHVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using Gly-Pro-MCA as substrate after 60 mins by fluorometry
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 431.99, ALogP 2.27, HBA 6, HBD 1, PSA 51.71, QED 0.8
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3nccc4ccccc34)CC2)CN1)N1CCSC1
InChIKey: SPCPLKKMSDUWTB-HKUYNNGSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using Gly-Pro-MCA as substrate after 60 mins by fluorometry
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 397.55, ALogP 1.62, HBA 6, HBD 1, PSA 51.71, QED 0.85
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3ncc(Cl)c4ccccc34)CC2)CN1)N1CCSC1
InChIKey: OMOSBUJVGWHCLJ-KXBFYZLASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using Gly-Pro-MCA as substrate after 60 mins by fluorometry
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 431.99, ALogP 2.27, HBA 6, HBD 1, PSA 51.71, QED 0.8
Compound (SMILES): N#Cc1cnc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)c2ccccc12
InChIKey: OOBFVBSOGDEMOA-PXNSSMCTSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using Gly-Pro-MCA as substrate after 60 mins by fluorometry
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 422.56, ALogP 1.49, HBA 7, HBD 1, PSA 75.5, QED 0.8
Compound (SMILES): C=CCC12CCN(C)C1N(C)c1ccc(OC(=O)Nc3ccccc3)cc12
InChIKey: TUYVEBCAXRVGSI-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BuChE in Wistar rat plasma using acetylthiocholine iodide as substrate after 0.5 hrs by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.46, ALogP 4.22, HBA 4, HBD 1, PSA 44.81, QED 0.83
Compound (SMILES): C=CCC12CCN(C)C1N(C)c1ccc(OC(=O)Nc3ccc(C(C)C)cc3)cc12
InChIKey: JRAZHHOUMDIHEG-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BuChE in Wistar rat plasma using acetylthiocholine iodide as substrate after 0.5 hrs by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.54, ALogP 5.35, HBA 4, HBD 1, PSA 44.81, QED 0.68
Compound (SMILES): C=CCC12CCN(C)C1N(C)c1ccc(OC(=O)Nc3ccc(Br)cc3)cc12
InChIKey: KTMFZMIKCHNZLD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in Wistar rat brain homogenate using acetylthiocholine iodide as substrate after 0.5 hrs by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.36, ALogP 4.99, HBA 4, HBD 1, PSA 44.81, QED 0.68
Compound (SMILES): C=CCC12CCN(C)C1N(C)c1ccc(OC(=O)Nc3ccc(F)cc3)cc12
InChIKey: STQVIMLEHJYATM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in Wistar rat brain homogenate using acetylthiocholine iodide as substrate after 0.5 hrs by Ellman's method
Measurement: IC50 = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 381.45, ALogP 4.36, HBA 4, HBD 1, PSA 44.81, QED 0.8
Compound (SMILES): C=CCC12CCN(C)C1N(C)c1ccc(OC(=O)Nc3ccccc3F)cc12
InChIKey: QPOYSYKHNGGRMM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in Wistar rat brain homogenate using acetylthiocholine iodide as substrate after 0.5 hrs by Ellman's method
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 381.45, ALogP 4.36, HBA 4, HBD 1, PSA 44.81, QED 0.8
Compound (SMILES): CCCC12CCN(C)C1N(C)c1ccc(OC(=O)Nc3ccccc3)cc12
InChIKey: WSCLPRQUHNBBNR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in Wistar rat brain homogenate using acetylthiocholine iodide as substrate after 0.5 hrs by Ellman's method
Measurement: IC50 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 365.48, ALogP 4.45, HBA 4, HBD 1, PSA 44.81, QED 0.87
Compound (SMILES): C=CC12CCN(C)C1N(C)c1ccc(OC(=O)Nc3ccccc3)cc12
InChIKey: WXBOQMNNKKHSNI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in Wistar rat brain homogenate using acetylthiocholine iodide as substrate after 0.5 hrs by Ellman's method
Measurement: IC50 = 749 nM (pChEMBL 6.130000114440918)
Descriptors: MW 349.43, ALogP 3.83, HBA 4, HBD 1, PSA 44.81, QED 0.86
Compound (SMILES): CCC12CCN(C)C1N(C)c1ccc(OC(=O)Nc3ccccc3)cc12
InChIKey: JRMZFWBHWGXMJV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in Wistar rat brain homogenate using acetylthiocholine iodide as substrate after 0.5 hrs by Ellman's method
Measurement: IC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 351.45, ALogP 4.06, HBA 4, HBD 1, PSA 44.81, QED 0.91
Compound (SMILES): CCC(C)(C)C12CCN(C)C1N(C)c1ccc(OC(=O)Nc3ccccc3)cc12
InChIKey: KRYUIRYOZARVOP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in Wistar rat brain homogenate using acetylthiocholine iodide as substrate after 0.5 hrs by Ellman's method
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 393.53, ALogP 5.08, HBA 4, HBD 1, PSA 44.81, QED 0.79
Compound (SMILES): C=CCC12CC(=O)N(C)C1N(C)c1ccc(OC(=O)Nc3ccccc3)cc12
InChIKey: LNAQEZNMYFJOGH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in Wistar rat brain homogenate using acetylthiocholine iodide as substrate after 0.5 hrs by Ellman's method
Measurement: IC50 = 4730 nM (pChEMBL 5.329999923706055)
Descriptors: MW 377.44, ALogP 3.75, HBA 4, HBD 1, PSA 61.88, QED 0.82
Compound (SMILES): C=CC[C@]12CCN(C)[C@@H]1N(C)c1ccc(OC(=O)Nc3ccccc3)cc12
InChIKey: TUYVEBCAXRVGSI-IFMALSPDSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in Wistar rat brain homogenate using acetylthiocholine iodide as substrate after 0.5 hrs by Ellman's method
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 363.46, ALogP 4.22, HBA 4, HBD 1, PSA 44.81, QED 0.83
Compound (SMILES): C=C[C@@]12CCN(C)[C@@H]1N(C)c1ccc(OC(=O)Nc3ccccc3)cc12
InChIKey: WXBOQMNNKKHSNI-CTNGQTDRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in Wistar rat brain homogenate using acetylthiocholine iodide as substrate after 0.5 hrs by Ellman's method
Measurement: IC50 = 644 nM (pChEMBL 6.190000057220459)
Descriptors: MW 349.43, ALogP 3.83, HBA 4, HBD 1, PSA 44.81, QED 0.86
Compound (SMILES): NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C=CC1
InChIKey: XQHMUSRSLNRVGA-TURQNECASA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to 6-His-tagged human LDHA (2 to 322 amino acid residue) expressed in Escherichia coli BL21 (DE3) cells by NMR analysis in presence of NADH
Measurement: Kd = 4000000 nM (pChEMBL 2.4000000953674316)
Descriptors: MW 336.24, ALogP -1.87, HBA 7, HBD 5, PSA 162.78, QED 0.36
Compound (SMILES): NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)CCC1
InChIKey: TXDOUQMFGDSHDX-NNYOXOHSSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to 6-His-tagged human LDHA (2 to 322 amino acid residue) expressed in Escherichia coli BL21 (DE3) cells by SPR analysis
Measurement: Kd = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 667.46, ALogP -2.81, HBA 18, HBD 8, PSA 317.62, QED 0.11
Compound (SMILES): O=c1[nH]n(-c2ccccc2)c2ncccc12
InChIKey: LQAKRSXPUIKTEV-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to 6-His-tagged human LDHA (2 to 322 amino acid residue) expressed in Escherichia coli BL21 (DE3) cells by NMR analysis in presence of NADH
Measurement: Kd = 300000 nM (pChEMBL 3.5199999809265137)
Descriptors: MW 211.22, ALogP 1.71, HBA 3, HBD 1, PSA 50.68, QED 0.67
Compound (SMILES): COCCNc1ncnc2ccccc12
InChIKey: WKUSZUMHMJWPPR-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to 6-His-tagged human LDHA (2 to 322 amino acid residue) expressed in Escherichia coli BL21 (DE3) cells by NMR analysis in presence of NADH
Measurement: Kd = 2400000 nM (pChEMBL 2.619999885559082)
Descriptors: MW 203.24, ALogP 1.69, HBA 4, HBD 1, PSA 47.04, QED 0.77
Compound (SMILES): CNc1nc2ccc(NC(C)=O)cc2s1
InChIKey: YPYAGNMJHWIZMQ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to 6-His-tagged human LDHA (2 to 322 amino acid residue) expressed in Escherichia coli BL21 (DE3) cells by NMR analysis in presence of NADH
Measurement: Kd = 1000000 nM (pChEMBL 3)
Descriptors: MW 221.29, ALogP 2.3, HBA 4, HBD 2, PSA 54.02, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccc(O)c2ccccc12
InChIKey: WOIJKOZDDUWHBG-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to 6-His-tagged human LDHA (2 to 322 amino acid residue) expressed in Escherichia coli BL21 (DE3) cells by NMR analysis in presence of NADH
Measurement: Kd = 400000 nM (pChEMBL 3.4000000953674316)
Descriptors: MW 223.25, ALogP 1.19, HBA 3, HBD 2, PSA 80.39, QED 0.76
Compound (SMILES): Cc1nc2ccc(NC(=O)CCC(=O)O)cc2s1
InChIKey: DNTIJCDTDDGTKN-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to 6-His-tagged human LDHA (2 to 322 amino acid residue) expressed in Escherichia coli BL21 (DE3) cells by NMR analysis in presence of NADH
Measurement: Kd = 540000 nM (pChEMBL 3.2699999809265137)
Descriptors: MW 264.31, ALogP 2.41, HBA 4, HBD 2, PSA 79.29, QED 0.89
Compound (SMILES): CCCSc1nc2ccc(NC(=O)CCC(=O)O)cc2s1
InChIKey: WXPAWXCZGXNAFZ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to 6-His-tagged human LDHA (2 to 322 amino acid residue) expressed in Escherichia coli BL21 (DE3) cells by NMR analysis in presence of NADH
Measurement: Kd = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 324.43, ALogP 3.6, HBA 5, HBD 2, PSA 79.29, QED 0.76
Compound (SMILES): C=CCSc1nc2ccc(NC(=O)CCC(=O)O)cc2s1
InChIKey: MTRGAKUTJCSVKA-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to 6-His-tagged human LDHA (2 to 322 amino acid residue) expressed in Escherichia coli BL21 (DE3) cells by NMR analysis in presence of NADH
Measurement: Kd = 170000 nM (pChEMBL 3.7699999809265137)
Descriptors: MW 322.41, ALogP 3.38, HBA 5, HBD 2, PSA 79.29, QED 0.6
Compound (SMILES): O=C(O)C(Oc1ccc(Br)cc1)C(=O)O
InChIKey: GZMFZHIPGZSUHI-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to 6-His-tagged human LDHA (2 to 322 amino acid residue) expressed in Escherichia coli BL21 (DE3) cells by NMR analysis in presence of NADH
Measurement: Kd = 470000 nM (pChEMBL 3.3299999237060547)
Descriptors: MW 275.05, ALogP 1.37, HBA 3, HBD 2, PSA 83.83, QED 0.81
Compound (SMILES): COc1ccc(CC(C(=O)O)C(=O)O)cc1OC
InChIKey: NQKOQSKMBSAXTD-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to 6-His-tagged human LDHA (2 to 322 amino acid residue) expressed in Escherichia coli BL21 (DE3) cells by NMR analysis in presence of NADH
Measurement: Kd = 1000000 nM (pChEMBL 3)
Descriptors: MW 254.24, ALogP 1.03, HBA 4, HBD 2, PSA 93.06, QED 0.74
Compound (SMILES): Cc1nc2ccc(NC(=O)CCNC(N)=O)cc2s1
InChIKey: OVXHZNUBLPBIEB-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to 6-His-tagged human LDHA (2 to 322 amino acid residue) expressed in Escherichia coli BL21 (DE3) cells by SPR analysis
Measurement: Kd = 770000 nM (pChEMBL 3.109999895095825)
Descriptors: MW 278.34, ALogP 1.6, HBA 4, HBD 3, PSA 97.11, QED 0.79
Compound (SMILES): CCCSc1nc2ccc(NC(=O)CCNC(N)=O)cc2s1
InChIKey: BVTLJYZGVOIQHN-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to 6-His-tagged human LDHA (2 to 322 amino acid residue) expressed in Escherichia coli BL21 (DE3) cells by SPR analysis
Measurement: Kd = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 338.46, ALogP 2.8, HBA 5, HBD 3, PSA 97.11, QED 0.68
Compound (SMILES): CCNC(=O)NCCC(=O)Nc1ccc2nc(C)sc2c1
InChIKey: FBTWWPKAGBUCIB-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to 6-His-tagged human LDHA (2 to 322 amino acid residue) expressed in Escherichia coli BL21 (DE3) cells by SPR analysis
Measurement: Kd = 160000 nM (pChEMBL 3.799999952316284)
Descriptors: MW 306.39, ALogP 2.25, HBA 4, HBD 3, PSA 83.12, QED 0.79
Compound (SMILES): COc1ccc(CC(C(=O)O)C(=O)O)cc1
InChIKey: ZBBWIKBLGUCZOQ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to 6-His-tagged human LDHA (2 to 322 amino acid residue) expressed in Escherichia coli BL21 (DE3) cells by NMR analysis in presence of NADH
Measurement: Kd = 240000 nM (pChEMBL 3.619999885559082)
Descriptors: MW 224.21, ALogP 1.02, HBA 3, HBD 2, PSA 83.83, QED 0.73
Compound (SMILES): Cc1nc2ccc(NC(=O)CCNC(=O)NCCOc3ccc(CC(C(=O)O)C(=O)O)cc3)cc2s1
InChIKey: YPEMYPUMNYOIMU-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to 6-His-tagged human LDHA (2 to 322 amino acid residue) expressed in Escherichia coli BL21 (DE3) cells by SPR analysis
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 514.56, ALogP 2.64, HBA 7, HBD 5, PSA 166.95, QED 0.18
Compound (SMILES): CCCSc1nc2ccc(NC(=O)CCNC(=O)NCCOc3ccc(CC(C(=O)O)C(=O)O)cc3)cc2s1
InChIKey: ULZFONRJONTZBF-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to 6-His-tagged human LDHA (2 to 322 amino acid residue) expressed in Escherichia coli BL21 (DE3) cells by SPR analysis
Measurement: Kd = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 574.68, ALogP 3.83, HBA 8, HBD 5, PSA 166.95, QED 0.1
Compound (SMILES): Cc1nc2ccc(NC(=O)CCNC(=O)NCCOc3ccc(CCC(=O)O)cc3)cc2s1
InChIKey: FVQKLUULQXPDHM-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to 6-His-tagged human LDHA (2 to 322 amino acid residue) expressed in Escherichia coli BL21 (DE3) cells by SPR analysis
Measurement: Kd = 3200 nM (pChEMBL 5.5)
Descriptors: MW 470.55, ALogP 3.33, HBA 6, HBD 4, PSA 129.65, QED 0.32
Compound (SMILES): N#C[C@H]1C[C@@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: DMINKKLAOYLYLD-TYNCELHUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 4.77 nM (pChEMBL 8.319999694824219)
Descriptors: MW 437.87, ALogP 3.08, HBA 4, HBD 1, PSA 104.26, QED 0.67
Compound (SMILES): N#C[C@H]1C[C@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: DMINKKLAOYLYLD-LALPHHSUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 437.87, ALogP 3.08, HBA 4, HBD 1, PSA 104.26, QED 0.67
Compound (SMILES): C[C@]1(C#N)C[C@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: DQLVLNIXRNYZNK-SRCQZFHVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 58.7 nM (pChEMBL 7.230000019073486)
Descriptors: MW 451.9, ALogP 3.47, HBA 4, HBD 1, PSA 104.26, QED 0.65
Compound (SMILES): C[C@]1(C#N)C[C@@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: DQLVLNIXRNYZNK-VMGRFDJRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 7.47 nM (pChEMBL 8.130000114440918)
Descriptors: MW 451.9, ALogP 3.47, HBA 4, HBD 1, PSA 104.26, QED 0.65
Compound (SMILES): N#CC1(CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: ZLFSNVWAHBDKKJ-CYBMUJFWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 423.84, ALogP 2.83, HBA 4, HBD 1, PSA 104.26, QED 0.69
Compound (SMILES): N#C[C@H]1CC[C@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: YUDLYERAJUOPAX-CKEIUWERSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 2.75 nM (pChEMBL 8.5600004196167)
Descriptors: MW 465.93, ALogP 3.86, HBA 4, HBD 1, PSA 104.26, QED 0.63
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(CCc1ncon1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ZDXONHJLNLMWIQ-GFCCVEGCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 440.83, ALogP 2.15, HBA 6, HBD 1, PSA 119.39, QED 0.64
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(CCCc1ncon1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HWKQEZCNMWMGCE-CYBMUJFWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 454.86, ALogP 2.54, HBA 6, HBD 1, PSA 119.39, QED 0.59
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(CC1(c2ncon2)CC1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YVWYXWXSFJZESO-CYBMUJFWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 45.5 nM (pChEMBL 7.340000152587891)
Descriptors: MW 466.87, ALogP 2.64, HBA 6, HBD 1, PSA 119.39, QED 0.61
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1C[C@@H](c2ncon2)C1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: MGFUFELJNJZPQJ-TYNCELHUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 480.9, ALogP 3.1, HBA 6, HBD 1, PSA 119.39, QED 0.59
Compound (SMILES): N#CC12CC(CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c3ccc(Cl)cc3)(C1)C2
InChIKey: HWKSOQYOCMMDHQ-ODIFPOPNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 449.88, ALogP 3.22, HBA 4, HBD 1, PSA 104.26, QED 0.66
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)OCCOc1ccc(OC)c(OC)c1
InChIKey: NZZUMUGHYLDOFB-KRWDZBQOSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 by fluorescence polarization assay
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 435.52, ALogP 3.01, HBA 7, HBD 0, PSA 91.37, QED 0.32
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCCN2CCOCC2)c1
InChIKey: ZXJRIOIBPFUSJT-XZWHSSHBSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 638.8, ALogP 5.02, HBA 9, HBD 0, PSA 103.84, QED 0.2
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCCN2CCOCC2)c1
InChIKey: OQDIIFAIGYOVNP-URLMMPGGSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 by fluorescence polarization assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 624.77, ALogP 4.63, HBA 9, HBD 0, PSA 103.84, QED 0.21
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(N)c1
InChIKey: IIDSDBBDZNDWCN-BJKOFHAPSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 524.66, ALogP 4.89, HBA 7, HBD 1, PSA 108.16, QED 0.25
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)C(=O)c2cc(OC)c(OC)c(OC)c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: UQHLUAWEIKVPBH-RRPNLBNLSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 by fluorescence polarization assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 679.72, ALogP 4.67, HBA 11, HBD 1, PSA 156.36, QED 0.13
Compound (SMILES): COc1cc(C(=O)C(=O)N(C)[C@@H](Cc2ccc(Cl)cc2)C(=O)N(Cc2ccccc2)C(CCc2ccncc2)CCc2ccncc2)cc(OC)c1OC
InChIKey: MQSMWZHHUGSULF-QNGWXLTQSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 749.31, ALogP 7.07, HBA 8, HBD 0, PSA 111.16, QED 0.07
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)CCCC[C@H]2C)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: OWTKXGJQTDOPBT-OZDXXITHSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 by fluorescence polarization assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 625.72, ALogP 4.28, HBA 9, HBD 2, PSA 148.9, QED 0.24
Compound (SMILES): COc1ccc(CCOC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)CCCC[C@H]2C)cc1OC
InChIKey: ZGGYLZSNLSOTPY-MIAKESKMSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 by fluorescence polarization assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 461.56, ALogP 2.68, HBA 7, HBD 1, PSA 102.37, QED 0.47