lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnc(Cl)cc1C(F)(F)F
InChIKey: DATQMOXLSOTXFP-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Concentration required to inhibit activator protein-1(AP-1) mediated transcriptional activation in human Jurkat T-cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 437.65, ALogP 5.44, HBA 3, HBD 1, PSA 54.88, QED 0.64
Compound (SMILES): N=C(Nc1nc(-c2ccccn2)cc2ccccc12)c1ccc(Cl)cc1
InChIKey: IULSXRJQCDYYRM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in HEK 293 cells.
Measurement: Ki = 2300000 nM (pChEMBL 2.638000011444092)
Descriptors: MW 358.83, ALogP 5.39, HBA 3, HBD 2, PSA 61.66, QED 0.38
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)NC(CN)C1=O)C2
InChIKey: AOHLYYLXWGWSJO-KZVAKWDOSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 514.69, ALogP 2.37, HBA 5, HBD 2, PSA 112.81, QED 0.59
Compound (SMILES): O=C1NCc2nc(NCc3ccc(F)cc3F)ccc2N1c1c(Cl)cccc1Cl
InChIKey: CCQMLOFTVBGBMN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 435.26, ALogP 5.64, HBA 3, HBD 2, PSA 57.26, QED 0.56
Compound (SMILES): O=C1NCc2nc(NCc3ccccc3)ccc2N1c1c(Cl)cccc1Cl
InChIKey: MMTMXZSEBRNKFX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 399.28, ALogP 5.36, HBA 3, HBD 2, PSA 57.26, QED 0.62
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)C(N)CC[N+](=O)[O-])C2
InChIKey: OPYPHGRJQHBHFM-XPGHFMRJSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 532.71, ALogP 2.6, HBA 6, HBD 2, PSA 135.64, QED 0.39
Compound (SMILES): CN(CCc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc2ccc(OCc3ccc4ccccc4n3)cc2c1
InChIKey: KZVHHFUKPTXKTE-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro binding affinity towards Cysteinyl leukotriene D4 receptor by using [3H]LTD4 binding assay in guinea pig lung membranes
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 526.61, ALogP 5.53, HBA 5, HBD 1, PSA 96.8, QED 0.27
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)C1CCCCC1)C2
InChIKey: SMZMNJFFHQLHHM-MQRABVPWSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 512.76, ALogP 5.19, HBA 3, HBD 1, PSA 66.48, QED 0.59
Compound (SMILES): O=C(O)c1cc2cc(O)c(O)cc2c(C(=O)c2ccc3ccccc3c2)n1
InChIKey: XIFAVPVMZDXWME-UHFFFAOYSA-N
Target: Insulin-like growth factor-binding protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17936
Assay: Inhibitory activity against Insulin-like growth factor binding protein 3
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 359.34, ALogP 3.73, HBA 5, HBD 3, PSA 107.72, QED 0.38
Compound (SMILES): CC(C)C(=O)c1ccc(OCCCc2c[nH]cn2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: BBPQXUPQVHJQCY-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Effect on histamine H3 receptors in vitro, on synaptosomes of rat cerebral cortex for the release of [3H]histamine
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 272.35, ALogP 3.26, HBA 3, HBD 1, PSA 54.98, QED 0.62
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)NN2CCOC(CC(=O)NCc3ccc(C(=N)N)cc3)C2=O)c1
InChIKey: JYDLAUUTAWZABB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 505.55, ALogP 0.12, HBA 8, HBD 4, PSA 173.14, QED 0.26
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)nc(Cl)n1
InChIKey: RIMUCSQPQWEABJ-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Concentration required to inhibit activator protein-1(AP-1) mediated transcriptional activation in human Jurkat T-cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.1, ALogP 5.07, HBA 3, HBD 1, PSA 54.88, QED 0.43
Compound (SMILES): Cc1ccc(CCNN2CCOC(CC(=O)NCc3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: QYWNLMIVGBKTLS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: IC50 = 961 nM (pChEMBL 6.019999980926514)
Descriptors: MW 423.52, ALogP 1.26, HBA 5, HBD 4, PSA 120.54, QED 0.36
Compound (SMILES): O=C(O)c1ccc(CCCCOc2ccc3ccc(OCc4ccc5ccccc5n4)cc3c2)cc1
InChIKey: JIIDDHRHKUIWRC-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro binding affinity towards Cysteinyl leukotriene D4 receptor by using [3H]LTD4 binding assay in guinea pig lung membranes
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 477.56, ALogP 7.07, HBA 4, HBD 1, PSA 68.65, QED 0.22
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)c1cccnc1)C2
InChIKey: UHAAABVBSFIWRT-OBZNHSRCSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 507.7, ALogP 4.32, HBA 4, HBD 1, PSA 79.37, QED 0.65
Compound (SMILES): CC(C)(C)C(NC(=O)c1ccc(Cl)cc1)N/C(=C/[N+](=O)[O-])Nc1cccnc1
InChIKey: WOUKEIYSZSAXRR-FOWTUZBSSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: In vitro ATP-sensitive potassium channel (KATP) activity in cells expressing human KATP channels Kir6.2 and sulfonylurea receptor 2B
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 403.87, ALogP 3.61, HBA 6, HBD 3, PSA 109.19, QED 0.37
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)c1ccncc1)C2
InChIKey: PPFHOCOROALDFI-OBZNHSRCSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 507.7, ALogP 4.32, HBA 4, HBD 1, PSA 79.37, QED 0.65
Compound (SMILES): NCc1cccc2ccccc12
InChIKey: NVSYANRBXPURRQ-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibition of Phenylethanolamine N-methyl-transferase (PNMT)
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 157.22, ALogP 2.3, HBA 1, HBD 1, PSA 26.02, QED 0.67
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)CN(Cc3nn[nH]n3)C1=O)C2
InChIKey: TWWCJZNLFSENAH-WOIMOHSLSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 567.72, ALogP 2.47, HBA 7, HBD 1, PSA 132.46, QED 0.53
Compound (SMILES): O=C1CCN(Cc2ccccc2)C/C1=C\c1cc[nH]c1
InChIKey: BTKLXNPLNYFENL-MHWRWJLKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration required against acetylcholinesterase activity
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 266.34, ALogP 2.87, HBA 2, HBD 1, PSA 36.1, QED 0.87
Compound (SMILES): O=C1CCN(Cc2ccccc2)C/C1=C\c1ccc[nH]1
InChIKey: UFVSZGMSRVAKDE-RVDMUPIBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration required against acetylcholinesterase activity
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 266.34, ALogP 2.87, HBA 2, HBD 1, PSA 36.1, QED 0.87
Compound (SMILES): O=C(O)Cc1ccc(CCNS(=O)(=O)c2ccc3ccc(OCc4ccc5ccccc5n4)cc3c2)cc1
InChIKey: VLVJCIWGJOALBA-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro binding affinity towards Cysteinyl leukotriene D4 receptor by using [3H]LTD4 binding assay in guinea pig lung membranes
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 526.61, ALogP 5.12, HBA 5, HBD 2, PSA 105.59, QED 0.26
Compound (SMILES): CC(=O)N[C@@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)C2(C)C
InChIKey: ZLUILTZQJPVJRD-QFZWGZQFSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 444.64, ALogP 3.63, HBA 3, HBD 1, PSA 66.48, QED 0.77
Compound (SMILES): O=C(O)c1cccc(CCOCc2ccc3ccc(OCc4ccc5ccccc5n4)cc3c2)c1
InChIKey: UDMFIQHJTZBXAI-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro binding affinity towards Cysteinyl leukotriene D4 receptor by using [3H]LTD4 binding assay in guinea pig lung membranes
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 463.53, ALogP 6.42, HBA 4, HBD 1, PSA 68.65, QED 0.26
Compound (SMILES): CCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)c4ccccc4oc3c2)c1
InChIKey: XXYOHHNGEKCFAK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat acetylcholinesterase (AChE)
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 488.58, ALogP 5.74, HBA 6, HBD 1, PSA 81.01, QED 0.21
Compound (SMILES): CCCNc1c(C(=O)CCc2ccccc2)c(C)nn1-c1ccccc1
InChIKey: KIPITOIBQZEFPC-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Compound was tested for inhibition of daunomycin efflux in the resistant human T-lymphoblast cell line CEM vcr1000.
Measurement: EC50 = 8380 nM (pChEMBL 5.079999923706055)
Descriptors: MW 347.46, ALogP 4.82, HBA 4, HBD 1, PSA 46.92, QED 0.59
Compound (SMILES): Cc1cc(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc(Cl)n1
InChIKey: WOYJTHBPOAICKQ-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Concentration required to inhibit activator protein-1(AP-1) mediated transcriptional activation in human Jurkat T-cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.68, ALogP 4.73, HBA 3, HBD 1, PSA 54.88, QED 0.6
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)nc(Cl)n1
InChIKey: IGOMIBSZOFYWDO-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Concentration required to inhibit activator protein-1(AP-1) mediated transcriptional activation in human Jurkat T-cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.65, ALogP 5.44, HBA 3, HBD 1, PSA 54.88, QED 0.5
Compound (SMILES): O=C(O)c1ccc(CCCOc2ccc3ccc(OCc4ccc5ccccc5n4)cc3c2)cc1
InChIKey: NAHAJZXNHLPBFG-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro binding affinity towards Cysteinyl leukotriene D4 receptor by using [3H]LTD4 binding assay in guinea pig lung membranes
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 463.53, ALogP 6.68, HBA 4, HBD 1, PSA 68.65, QED 0.25
Compound (SMILES): Oc1cc2cc(O)c(O)cc2c(Cc2ccc(O)c(O)c2)n1
InChIKey: OZKHVCSGRBQRGG-UHFFFAOYSA-N
Target: Insulin-like growth factor-binding protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17936
Assay: Inhibitory activity against Insulin-like growth factor binding protein 3
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 299.28, ALogP 2.35, HBA 6, HBD 5, PSA 114.04, QED 0.46
Compound (SMILES): CC(C)(C)C(NC(=O)c1ccc(Cl)cc1)N/C(=N/c1cccnc1)NC#N
InChIKey: RQPCQXRFBGZJFW-UHFFFAOYSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: In vitro ATP-sensitive potassium channel (KATP) activity in cells expressing human KATP channels Kir6.2 and sulfonylurea receptor 2B
Measurement: EC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 384.87, ALogP 3.18, HBA 4, HBD 3, PSA 102.2, QED 0.25
Compound (SMILES): COc1cc2cc(C(=O)O)nc(C(=O)c3ccc(O)c(O)c3)c2cc1OC
InChIKey: ZCIUUDAMSGIUJC-UHFFFAOYSA-N
Target: Insulin-like growth factor-binding protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17936
Assay: Inhibitory activity against Insulin-like growth factor binding protein 3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 369.33, ALogP 2.59, HBA 7, HBD 3, PSA 126.18, QED 0.46
Compound (SMILES): CC(C)(C)C(NC(=O)c1ccc(Cl)cc1)N/C(S)=N/c1cccnc1
InChIKey: YFTMELUSFCLREP-UHFFFAOYSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: In vitro ATP-sensitive potassium channel (KATP) activity in cells expressing human KATP channels Kir6.2 and sulfonylurea receptor 2B
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 376.91, ALogP 4.04, HBA 3, HBD 3, PSA 66.38, QED 0.33
Compound (SMILES): Cn1cnc(CC(=O)N[C@H]2C[C@H]3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)c1
InChIKey: PFIPCRNFBIQXNW-NUJSINJASA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 524.73, ALogP 3.58, HBA 5, HBD 1, PSA 84.3, QED 0.63
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)/C(=N\O)C2
InChIKey: KWHNTRRNUKOWCE-WQBDFVNYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 416.59, ALogP 3.95, HBA 4, HBD 1, PSA 69.97, QED 0.6
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@H](O)C2
InChIKey: WHOYCZAZHQFDDJ-KKLQWCBXSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 401.57, ALogP 3.56, HBA 3, HBD 1, PSA 57.61, QED 0.84
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N)C2
InChIKey: TZHCWDOORMHKCA-QMHWCDLVSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 402.6, ALogP 3.45, HBA 3, HBD 1, PSA 63.4, QED 0.84
Compound (SMILES): CN(C)CC1CCN(C(=O)c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)c2ccccc2S1
InChIKey: ZOPTUHMWTVWMAV-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Ability to displace [3H]arginine vasopressin in cloned human V2 receptor
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 521.69, ALogP 6.68, HBA 4, HBD 1, PSA 52.65, QED 0.31
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(N)=O
InChIKey: CXHJNNWSUQXDQD-HAWNEHGESA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]NC from human ORL1 receptor expressing HEK293 cell membrane
Measurement: IC50 = 0.471 nM (pChEMBL 9.329999923706055)
Descriptors: MW 1500.82
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccccc2)[C@@H](C)O)CSSC[C@@H](C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: BOOYIIHOMIIRQN-MNUBKGRXSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]NC from human ORL1 receptor expressing HEK293 cell membrane
Measurement: IC50 = 4.97 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1514.81
Compound (SMILES): C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(N)=O
InChIKey: SBQRDAVICBPGQR-MNUBKGRXSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]NC from human ORL1 receptor expressing HEK293 cell membrane
Measurement: IC50 = 37.2 nM (pChEMBL 7.429999828338623)
Descriptors: MW 1516.82
Compound (SMILES): O=C(O)CC1CCN(C(=O)c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)c2ccccc2S1
InChIKey: NGYIKLFRMYALTL-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Ability to displace [3H]arginine vasopressin in cloned human V2 receptor
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 522.63, ALogP 6.59, HBA 4, HBD 2, PSA 86.71, QED 0.3
Compound (SMILES): CCCCOc1nccnc1C1=CCCN(C)C1
InChIKey: CLUKDOZZXVYGII-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against rat hippocampus M1 receptor using [3H]oxotremorine-M (Oxo-M) as radioligand
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 247.34, ALogP 2.37, HBA 4, HBD 0, PSA 38.25, QED 0.75
Compound (SMILES): Cc1[nH]c2cccc(NC(=O)c3ccc(F)cc3)c2c1CCN(C)C
InChIKey: WMCLJWPYJWRZJT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: Binding affinity towards human 5-hydroxytryptamine 1F receptor using [3H]-5-HT radioligand
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 339.41, ALogP 3.97, HBA 2, HBD 2, PSA 48.13, QED 0.74
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)N(CCC(=O)O)CCc1c[nH]cn1)C2
InChIKey: FXKGSLOULRBCHE-YFCBNTRVSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 611.81, ALogP 3.94, HBA 5, HBD 3, PSA 135.7, QED 0.37
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)Cc1cccnc1)C2
InChIKey: IFJARNJJSHNILC-MQRABVPWSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 521.73, ALogP 4.25, HBA 4, HBD 1, PSA 79.37, QED 0.62
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(N)=O)C2
InChIKey: SCVJPKXQYIMBID-LJFZDNNRSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 445.63, ALogP 3.16, HBA 3, HBD 2, PSA 92.5, QED 0.75
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)CCC(N)=O)C2
InChIKey: DBFLKUZWJVVUHI-KSRTZFIWSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 638.84, ALogP 2.32, HBA 6, HBD 4, PSA 167.35, QED 0.29
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: RIXUVXTZZUBNCB-BMTNGAPESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Binding affinity towards rat Opioid receptor kappa 1 expressed in CHO cells of chinese hamster ovary was determined using [3H]diprenorphine as radioligand
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 1333.61
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@](C)(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: OJHUMVHGFFHCAD-NWKUAFPDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Binding affinity towards rat Opioid receptor kappa 1 expressed in CHO cells of chinese hamster ovary was determined using [3H]diprenorphine as radioligand
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 1333.61
Compound (SMILES): c1csc(-c2n[nH]cc2-c2ccnc3ccccc23)c1
InChIKey: IPYHSGOSLLXUJY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: In vitro inhibition of transforming growth factor- beta dependent luciferase production in mink lung cells (p3TP Lux)
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 277.35, ALogP 4.35, HBA 3, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): c1ccc(-c2n[nH]c(C3CC3)c2-c2ccnc3ccccc23)nc1
InChIKey: KUWVOCJVMUNDRT-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: In vitro inhibition of transforming growth factor- beta dependent luciferase production in mink lung cells (p3TP Lux)
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 312.38, ALogP 4.56, HBA 3, HBD 1, PSA 54.46, QED 0.6
Compound (SMILES): Cc1cccc(-c2[nH]nc(C)c2-c2ccnc3ccccc23)n1
InChIKey: AMZUNRUJZDTWPE-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: In vitro inhibition of transforming growth factor- beta dependent luciferase production in mink lung cells (p3TP Lux)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 300.37, ALogP 4.3, HBA 3, HBD 1, PSA 54.46, QED 0.6
Compound (SMILES): COc1ccc2c3c([nH]c2c1)C(C)NCC3
InChIKey: ZXLDQJLIBNPEFJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 216.28, ALogP 2.38, HBA 2, HBD 2, PSA 37.05, QED 0.77
Compound (SMILES): CC1=NCCc2c1[nH]c1cc(O)ccc21
InChIKey: RHVPEFQDYMMNSY-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 200.24, ALogP 2.24, HBA 2, HBD 2, PSA 48.38, QED 0.67
Compound (SMILES): COc1ccc2c3c([nH]c2c1)C(C)=NCC3
InChIKey: RERZNCLIYCABFS-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 214.27, ALogP 2.54, HBA 2, HBD 1, PSA 37.38, QED 0.78
Compound (SMILES): O=C1CC2CCC1C(N1CCCCC1)C2c1c[nH]c2ccccc12
InChIKey: SQIRNABIBUHYJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Mus musculus
UniProt: Q64264
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT in mouse hippocampus
Measurement: Ki = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 322.45, ALogP 4.11, HBA 2, HBD 1, PSA 36.1, QED 0.9
Compound (SMILES): CC1CN(c2cccc(Cl)n2)NC(=O)N1
InChIKey: QVFPFVBPNCESQD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro 5-lipoxygenase inhibitory activity against calcium ionophore (A23187) induced LTB4 formation in human polymorphonuclear leukocytes.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 226.67, ALogP 1.16, HBA 3, HBD 2, PSA 57.26, QED 0.71
Compound (SMILES): COc1cccc(N2CCNC(=O)N2)n1
InChIKey: SISRPFZMUSZKMJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro 5-lipoxygenase inhibitory activity against calcium ionophore (A23187) induced LTB4 formation in human polymorphonuclear leukocytes.
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 208.22, ALogP 0.12, HBA 4, HBD 2, PSA 66.49, QED 0.72
Compound (SMILES): O=C(O)C(=O)c1ccc(OCc2ccccc2COc2ccc(C(=O)C(=O)O)cc2)cc1
InChIKey: KUDWMAZIIZIKJD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Concentration required for 50% Inhibition of activity against Protein Tyrosine Phosphatases 1B
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 434.4, ALogP 3.38, HBA 6, HBD 2, PSA 127.2, QED 0.37
Compound (SMILES): O=C(O)C(=O)c1ccc(O)cc1
InChIKey: KXFJZKUFXHWWAJ-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18886
Assay: Inhibition of rat CPT2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 166.13, ALogP 0.66, HBA 3, HBD 2, PSA 74.6, QED 0.5
Compound (SMILES): O=C(O)C(=O)c1ccc(OCc2cccc(COc3ccc(C(=O)C(=O)O)cc3)c2)cc1
InChIKey: IGKPEWFTXRJBNB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Concentration required for 50% Inhibition of activity against Protein Tyrosine Phosphatases 1B
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 434.4, ALogP 3.38, HBA 6, HBD 2, PSA 127.2, QED 0.37
Compound (SMILES): Cc1cccc(-c2[nH]ncc2-c2ccnc3ccccc23)n1
InChIKey: KJTYZDORHCDZPS-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: In vitro inhibitory activity against human Transforming growth factor beta-1 receptor kinase (TGF-beta RIK)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 286.34, ALogP 4, HBA 3, HBD 1, PSA 54.46, QED 0.61
Compound (SMILES): O=C1NCCN(c2ccccc2)N1
InChIKey: PBAAMDZDOAGGRJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro 5-lipoxygenase inhibitory activity against calcium ionophore (A23187) induced LTB4 formation in human polymorphonuclear leukocytes.
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 177.21, ALogP 0.72, HBA 2, HBD 2, PSA 44.37, QED 0.66
Compound (SMILES): O=C1NCCN(c2cc(F)cc(F)c2)N1
InChIKey: WTUHKBNSUJZYAZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro 5-lipoxygenase inhibitory activity against calcium ionophore (A23187) induced LTB4 formation in human polymorphonuclear leukocytes.
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 213.19, ALogP 1, HBA 2, HBD 2, PSA 44.37, QED 0.73
Compound (SMILES): COc1cccc2sc([C@@H]3C[C@H]4CC[C@@H](C3)N4C[C@H](O)COc3cccc4[nH]c(C(N)=O)cc34)cc12
InChIKey: ODLZCXQLQFUXJP-OKYOBFRVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity at the 5-HT reuptake site labeled with [3H]paroxetine using rat frontal cortex membranes
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 505.64, ALogP 4.64, HBA 6, HBD 3, PSA 100.81, QED 0.32
Compound (SMILES): CSc1cccc(N2CCNC(=O)N2)c1
InChIKey: NOPCCTYUVZOOFY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro 5-lipoxygenase inhibitory activity against calcium ionophore (A23187) induced LTB4 formation in human polymorphonuclear leukocytes.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 223.3, ALogP 1.44, HBA 3, HBD 2, PSA 44.37, QED 0.75
Compound (SMILES): COCCOCC1CN(c2ccccc2)NC(=O)N1
InChIKey: SMSYZBWDKSGUEH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro 5-lipoxygenase inhibitory activity against calcium ionophore (A23187) induced LTB4 formation in human polymorphonuclear leukocytes.
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 265.31, ALogP 0.75, HBA 4, HBD 2, PSA 62.83, QED 0.75
Compound (SMILES): c1ccc(-c2c[nH]nc2-c2ccnc3ccccc23)nc1
InChIKey: NTTXUTQNMJFOSU-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: In vitro inhibition of transforming growth factor- beta dependent luciferase production in mink lung cells (p3TP Lux)
Measurement: IC50 = 683 nM (pChEMBL 6.170000076293945)
Descriptors: MW 272.31, ALogP 3.69, HBA 3, HBD 1, PSA 54.46, QED 0.61
Compound (SMILES): Brc1cccc(-c2[nH]ncc2-c2ccnc3ccccc23)n1
InChIKey: DIDDNVPEZKJYOM-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: In vitro inhibition of transforming growth factor- beta dependent luciferase production in mink lung cells (p3TP Lux)
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 351.21, ALogP 4.45, HBA 3, HBD 1, PSA 54.46, QED 0.54
Compound (SMILES): Cn1c2c(c3ccccc31)CN(CCCCc1ccc(F)cc1)CC2
InChIKey: XAAOJZOWHOQYAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards rat 5-hydroxytryptamine 2A receptor expressed in NIH3T3 cells using [3H]ketanserin as radioligand
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 336.45, ALogP 4.7, HBA 2, HBD 0, PSA 8.17, QED 0.61
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SCSC[C@H](C(=O)N[C@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc3ccccc3)NC2=O)cc1
InChIKey: GKYQXENNXMLCDY-YHYOEJKBSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition constant for vasopressin-stimulated adenylate cyclase (Vasopressin V2 receptor) of medullary membranes of human kidney
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 996.27, ALogP 0.38, HBA 12, HBD 10, PSA 334.41, QED 0.06
Compound (SMILES): CC1(C)CCCN(CCCCC2CCCc3ccccc32)C1
InChIKey: JAJILYYYWBUWHZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was tested on 5-hydroxytryptamine 1A receptor using radioligand [3H]5-HT binding assay.
Measurement: Ki > 1430 nM (pChEMBL 5.84499979019165)
Descriptors: MW 299.5, ALogP 5.4, HBA 1, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): COc1cccc2c1CCCC2CCCCN1CCCC(C)(C)C1
InChIKey: WEUUSZNKIJMTMI-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H]-emopamil from delta(8)-delta(7) sterol isomerase in guinea pig liver membranes
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 329.53, ALogP 5.41, HBA 2, HBD 0, PSA 12.47, QED 0.65
Compound (SMILES): Cc1cccc(N2CCNC(=O)N2)c1
InChIKey: ARWMEQVLMJCDKV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro 5-lipoxygenase inhibitory activity against calcium ionophore (A23187) induced LTB4 formation in human polymorphonuclear leukocytes.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 191.23, ALogP 1.03, HBA 2, HBD 2, PSA 44.37, QED 0.7
Compound (SMILES): Cc1cc2c(OC[C@@H](O)CN3CC[C@@H](c4cc5c(C)cccc5s4)C[C@@H]3C)cccc2[nH]1
InChIKey: ZRZHPXBPYCNVBE-HBMCJLEFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity at the 5-HT reuptake site labeled with [3H]paroxetine using rat frontal cortex membranes
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 448.63, ALogP 6.01, HBA 4, HBD 2, PSA 48.49, QED 0.38
Compound (SMILES): COc1cccc2sc([C@@H]3CCN(C[C@H](O)COc4cccc5oc(C)cc45)[C@H](C)C3)cc12
InChIKey: NNWMNOCTZDIGBT-RLLQIKCJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity at the 5-HT reuptake site labeled with [3H]paroxetine using rat frontal cortex membranes
Measurement: Ki = 110.25 nM (pChEMBL 6.960000038146973)
Descriptors: MW 465.62, ALogP 5.97, HBA 6, HBD 1, PSA 55.07, QED 0.36
Compound (SMILES): COc1cccc2sc([C@@H]3CCN(C[C@H](O)COc4cccc5[nH]c(C(N)=O)cc45)[C@@H](C)C3)cc12
InChIKey: MAOCCUAKRQNENS-KSZLIROESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity at the 5-HT reuptake site labeled with [3H]paroxetine using rat frontal cortex membranes
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 493.63, ALogP 4.5, HBA 6, HBD 3, PSA 100.81, QED 0.34
Compound (SMILES): Cn1c2c(c3ccccc31)CN(CCCC(=O)c1ccc(F)cc1)CC2
InChIKey: BRAWOEHBVBILRO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards rat 5-hydroxytryptamine 2A receptor expressed in NIH3T3 cells using [3H]ketanserin as radioligand
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 350.44, ALogP 4.34, HBA 3, HBD 0, PSA 25.24, QED 0.64
Compound (SMILES): COc1cccc2sc([C@H]3CCN(C[C@H](O)COc4cccc5[nH]c(C)cc45)[C@H](C)C3)cc12
InChIKey: MBTNZOCGXGVNLT-AABGKKOBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity at the 5-HT reuptake site labeled with [3H]paroxetine using rat frontal cortex membranes
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 464.63, ALogP 5.71, HBA 5, HBD 2, PSA 57.72, QED 0.37
Compound (SMILES): Cc1cc2c(OC[C@@H](O)CN3CC[C@H](c4cc5cccc(F)c5s4)C[C@@H]3C)cccc2[nH]1
InChIKey: LVZXIRSLFCVVQC-BJLQDIEVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity at the 5-HT reuptake site labeled with [3H]paroxetine using rat frontal cortex membranes
Measurement: Ki = 47.52 nM (pChEMBL 7.320000171661377)
Descriptors: MW 452.6, ALogP 5.84, HBA 4, HBD 2, PSA 48.49, QED 0.39
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)ON1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N1C[C@H](Oc2ccc(Cl)cc2)C[C@@H]1C(=O)O
InChIKey: XKNKIJOITBWHMM-KYAQRFMDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of inositol phosphate production induced by Cholecystokinin type B receptor (0.5 nM)
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 621.13, ALogP 5.16, HBA 6, HBD 3, PSA 124.2, QED 0.32
Compound (SMILES): Fc1ccc(-c2n[nH]cc2-c2ccnc3ccccc23)nc1
InChIKey: ZATZDNPVDSSIMP-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: In vitro inhibition of transforming growth factor- beta dependent luciferase production in mink lung cells (p3TP Lux)
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 290.3, ALogP 3.83, HBA 3, HBD 1, PSA 54.46, QED 0.61
Compound (SMILES): FC(F)(F)c1cccc(-c2n[nH]cc2-c2ccnc3ccccc23)c1
InChIKey: UZNTWHBHIHKRLK-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: In vitro inhibition of transforming growth factor- beta dependent luciferase production in mink lung cells (p3TP Lux)
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 339.32, ALogP 5.31, HBA 2, HBD 1, PSA 41.57, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(NC(=O)CBr)cc1)NC(=O)CNC(=O)CNC(=O)C(Cc1ccc(O)cc1)N(Cc1ccccc1)Cc1ccccc1)C(=O)O
InChIKey: KPPZFLDCDSRLHB-CYQHNISFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity was measured in cloned Opioid receptor mu 1 expressed in CHO cells using [3H]- DAMGO as radioligand.
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 871.83, ALogP 3.91, HBA 8, HBD 7, PSA 206.27, QED 0.06
Compound (SMILES): Cc1cc(C)c2cc([C@@H]3CCN(C[C@H](O)COc4cccc5[nH]c(C)cc45)[C@@H](C)C3)sc2c1
InChIKey: QMPZARCIMMEYTD-BDTNDASRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity at the 5-HT reuptake site labeled with [3H]paroxetine using rat frontal cortex membranes
Measurement: Ki = 1.99 nM (pChEMBL 8.699999809265137)
Descriptors: MW 462.66, ALogP 6.32, HBA 4, HBD 2, PSA 48.49, QED 0.35
Compound (SMILES): CN1CCN(c2ccc(N)cc2)CC1
InChIKey: MOZNZNKHRXRLLF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 191.28, ALogP 1.02, HBA 3, HBD 1, PSA 32.5, QED 0.67
Compound (SMILES): COc1cccc2sc([C@H]3CCN(C[C@H](O)COc4cccc5[nH]c(C(N)=O)cc45)[C@H](C)C3)cc12
InChIKey: MAOCCUAKRQNENS-SQNIBIBYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity at the 5-HT reuptake site labeled with [3H]paroxetine using rat frontal cortex membranes
Measurement: Ki = 1.22 nM (pChEMBL 8.90999984741211)
Descriptors: MW 493.63, ALogP 4.5, HBA 6, HBD 3, PSA 100.81, QED 0.34
Compound (SMILES): c1ccc(OCCCN2CCc3c([nH]c4ccccc34)C2)cc1
InChIKey: KFEQSXYFANTPFC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards rat 5-hydroxytryptamine 2A receptor expressed in NIH3T3 cells using [3H]ketanserin as radioligand
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 306.41, ALogP 4, HBA 2, HBD 1, PSA 28.26, QED 0.72
Compound (SMILES): Cc1cc2c(OC[C@@H](O)CN3CC[C@H](c4cc5cccc(F)c5s4)C[C@H]3C)cccc2[nH]1
InChIKey: LVZXIRSLFCVVQC-HBFSDRIKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity at the 5-HT reuptake site labeled with [3H]paroxetine using rat frontal cortex membranes
Measurement: Ki = 6.06 nM (pChEMBL 8.220000267028809)
Descriptors: MW 452.6, ALogP 5.84, HBA 4, HBD 2, PSA 48.49, QED 0.39
Compound (SMILES): CC1CN(c2cccc(F)c2)NC(=O)N1
InChIKey: LHYOAYVSZTZMBB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro 5-lipoxygenase inhibitory activity against calcium ionophore (A23187) induced LTB4 formation in human polymorphonuclear leukocytes.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 209.22, ALogP 1.25, HBA 2, HBD 2, PSA 44.37, QED 0.73
Compound (SMILES): CN1C(=O)CC[C@]2(C)c3ccc(/C=C/c4cnc5ccccc5c4)cc3CC[C@@H]12
InChIKey: WWMGAPRXPIKGFI-PVKGSEOFSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory activity against Steroid 5-alpha-reductase type 2 as [3H]T to [3H]-DHT conversion human prostate nuclear membrane
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 382.51, ALogP 5.23, HBA 2, HBD 0, PSA 33.2, QED 0.61
Compound (SMILES): O=C(/C=C(O)/C=C/c1ccc(O)cc1)/C=C/c1ccc(O)cc1
InChIKey: YXAKCQIIROBKOP-HSSGTREWSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for inhibitors of TLR9-MyD88 binding. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 9767 nM (pChEMBL 5.010000228881836)
Descriptors: MW 308.33, ALogP 3.84, HBA 4, HBD 3, PSA 77.76, QED 0.45
Compound (SMILES): COc1ccc(/C=C/C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC
InChIKey: BUWQOPHMYRXMLL-NXZHAISVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 Integrase (HIV-1-IN)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 354.4, ALogP 4.02, HBA 5, HBD 0, PSA 53.99, QED 0.67
Compound (SMILES): Cc1nn(C)c(SCC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)[O-])nc1=O.[Na+]
InChIKey: BGXLWCVIFXMPDS-JXLXBRSFSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against Escherichia coli TEM-3 Beta-lactamase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.42, ALogP -1.81, HBA 9, HBD 1, PSA 142.77, QED 0.36
Compound (SMILES): Cn1nnnc1S[C@@H]1CN(C(=O)OCc2ccccc2)[C@@H]2C(=O)N(S(=O)(=O)[O-])[C@@H]21.[Na+]
InChIKey: IRQNOZYHIADDKZ-HSASPSRMSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against Escherichia coli TEM-3 Beta-lactamase
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 440.46, ALogP -0.29, HBA 10, HBD 1, PSA 147.82, QED 0.49
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccccc2)nc2c(N)cccn12
InChIKey: KNZSIRUHLKZKIH-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral-type benzodiazepine receptor of rat ovary membranes
Measurement: IC50 = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 350.47, ALogP 3.77, HBA 4, HBD 1, PSA 63.63, QED 0.71
Compound (SMILES): CN1C(=O)CC[C@]2(C)c3ccc(-c4cccs4)cc3CC[C@@H]12
InChIKey: GUFSVRJDNQUVLC-IEBWSBKVSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory activity against Steroid 5-alpha-reductase type 2 as [3H]T to [3H]-DHT conversion human prostate nuclear membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.45, ALogP 4.24, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): CN1C(=O)CC[C@]2(C)c3ccc(/C=C/c4cncc5ccccc45)cc3CC[C@@H]12
InChIKey: AVSCJIDSYOHITA-WDWPAEOMSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory activity against Steroid 5-alpha-reductase type 2 as [3H]T to [3H]-DHT conversion human prostate nuclear membrane
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 382.51, ALogP 5.23, HBA 2, HBD 0, PSA 33.2, QED 0.61
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)/C=C/c1ccc(O)cc1
InChIKey: FTEGUKWEUQPKIS-YDWXAUTNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of 11beta-HSD1 in Sprague-Dawley rat leydig cells at 100 uM
Measurement: IC50 = 986 nM (pChEMBL 6.010000228881836)
Descriptors: MW 266.3, ALogP 3.39, HBA 3, HBD 2, PSA 57.53, QED 0.83
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(O)c2)Cc2ccccc21
InChIKey: PPOMQCAGVJQMEO-KPKJPENVSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of recombinant GST-tagged DRAK2 (unknown origin) autophosphorylation after 2 hrs by ADP-glo assay
Measurement: IC50 = 13290 nM (pChEMBL 4.880000114440918)
Descriptors: MW 252.27, ALogP 2.92, HBA 3, HBD 2, PSA 57.53, QED 0.61
Compound (SMILES): O=C(/C=C/c1c[nH]cn1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)[O-].[Na+]
InChIKey: UTURZGJUCOCMPA-FJGJKVCZSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against Escherichia coli TEM-3 Beta-lactamase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.31, ALogP -0.96, HBA 5, HBD 2, PSA 123.67, QED 0.42
Compound (SMILES): Cn1cnnc1SCC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)[O-].[Na+]
InChIKey: KPGDMUBXWKKPLM-HNJRQZNRSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against Escherichia coli TEM-3 Beta-lactamase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.38, ALogP -1.48, HBA 8, HBD 1, PSA 125.7, QED 0.4
Compound (SMILES): CN1C(=O)CC[C@]2(C)c3ccc(/C=C/c4ccc5ccccc5n4)cc3CC[C@@H]12
InChIKey: QVPLBKWLNPYHDK-VPXQYHAPSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory activity against Steroid 5-alpha-reductase type 2 as [3H]T to [3H]-DHT conversion human prostate nuclear membrane
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 382.51, ALogP 5.23, HBA 2, HBD 0, PSA 33.2, QED 0.61
Compound (SMILES): CN1C(=O)CC[C@]2(C)c3ccc(CC(=O)NC(C)(C)C)cc3CC[C@@H]12
InChIKey: BRVXXMIYHWOSRZ-DYESRHJHSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory activity against Steroid 5-alpha-reductase type 2 as [3H]T to [3H]-DHT conversion human prostate nuclear membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.48, ALogP 2.97, HBA 2, HBD 1, PSA 49.41, QED 0.9
Compound (SMILES): O=C(Nc1ccc(O)cc1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)[O-].[Na+]
InChIKey: ASBSPLWAZVMYMN-UXQCFNEQSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against Escherichia coli TEM-3 Beta-lactamase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.32, ALogP 0.01, HBA 5, HBD 3, PSA 127.25, QED 0.4
Compound (SMILES): NC(=O)c1ccc(NC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)[O-])cc1.[Na+]
InChIKey: LAWCTDDXBQPGSI-UXQCFNEQSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against Escherichia coli TEM-3 Beta-lactamase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.34, ALogP -0.59, HBA 5, HBD 3, PSA 150.11, QED 0.49
Compound (SMILES): O=C1NCC[C@@H]1NC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)[O-].[Na+]
InChIKey: NBFLGLXSKVYDRD-UHRUZOLSSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against Escherichia coli TEM-3 Beta-lactamase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.31, ALogP -2.33, HBA 5, HBD 3, PSA 136.12, QED 0.39
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3Cl)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIKey: BRHLUELBKABILP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src-transformed rat fibroblast proliferation in anchorage independent assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 487.39, ALogP 5.27, HBA 7, HBD 1, PSA 79.64, QED 0.43
Compound (SMILES): O=C(O)CCCCCCCCCCCCCCc1ccc(I)cc1
InChIKey: YAONEUNUMVOKNQ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Middle East respiratory syndrome-related coronavirus (isolate UnitedKingdom/H123990006/2012) (Betacoronavirus England 1) (Humancoronavirus EMC)
UniProt: K9N7C7
Assay: MERS_3CL Pro protease inhibition IC50  by FRET kind of response from peptide substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.4, ALogP 6.99, HBA 1, HBD 1, PSA 37.3, QED 0.23
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCOCC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: JYRRZNYFIFNIGM-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild-type Bcr-Abl (unknown origin) in presence of ATP
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 517.41, ALogP 5.28, HBA 8, HBD 1, PSA 88.87, QED 0.38