lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(OC4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1Cl
InChIKey: GILNGUYOGYOZMP-MRXNPFEDSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of human Nuak1
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 511.05, ALogP 5.45, HBA 7, HBD 1, PSA 82.61, QED 0.36
Compound (SMILES): O=C(O)c1nnsc1Sc1ccc(Cl)cc1
InChIKey: NDYKFFAREALEPX-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJM8
Assay: Inhibition of human recombinant HAO1 assessed as detecting hydrogen peroxide using glycolic acid as substrate preincubated for 30 min followed by substrate addition measured after 15 mins by microplate reader
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 272.74, ALogP 3.04, HBA 5, HBD 1, PSA 63.08, QED 0.93
Compound (SMILES): O=C(N[C@H]1C[C@@H](O)C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1.O=C(N[C@H]1C[C@H](O)C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: PJCGGXOMTFXJTG-WLWAFDKFSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of Protein kinase C zeta
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 1074.95
Compound (SMILES): O=C1CC[C@H](/C=C/[C@@H](O)Cc2ccccc2)N1CCCCCCc1nnn[nH]1.O=C1CC[C@H](/C=C/[C@H](O)Cc2ccccc2)N1CCCCCCc1nnn[nH]1
InChIKey: ZOIDOZKRMVVNCW-FKJJNYDTSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity towards TP receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 766.99
Compound (SMILES): CCN(C)C1CCCc2ccncc21.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIKey: RPZYOWNZYQHSLJ-SPIKMXEPSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Affinity towards human dopamine receptor D3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 190.29, ALogP 2.41, HBA 2, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): N#Cc1ccc(OP(=O)([O-])CNC(=O)/C(=N\OCCC[n+]2ccccc2)c2cccs2)cc1F
InChIKey: LMOIBBHNZRVWPC-QLYXXIJNSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Acinetobacter baumannii
UniProt: Q8RLA6
Assay: Inhibition of Acinetobacter baumannii beta lactamase OXA-40
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 502.46, ALogP 2.56, HBA 8, HBD 1, PSA 127.72, QED 0.14
Compound (SMILES): CN1CCC(NC(=O)c2ccc(-c3ccc(-n4c(=O)ccc5cnc6ccc(-c7cnc8ccccc8c7)cc6c54)cc3C(F)(F)F)cc2)CC1
InChIKey: YACAVUFIAWVHTR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 3.01 nM (pChEMBL 8.520000457763672)
Descriptors: MW 683.73, ALogP 8.26, HBA 6, HBD 1, PSA 80.12, QED 0.18
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(OC4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1Cl
InChIKey: GILNGUYOGYOZMP-MRXNPFEDSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 20574.9 nM (pChEMBL 4.690000057220459)
Descriptors: MW 511.05, ALogP 5.45, HBA 7, HBD 1, PSA 82.61, QED 0.36
Compound (SMILES): CCN(C)C1CCCc2ccncc21.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIKey: RPZYOWNZYQHSLJ-SPIKMXEPSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity towards human dopamine receptor D4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 190.29, ALogP 2.41, HBA 2, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): CCN(C)C1CCCc2ccncc21.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIKey: RPZYOWNZYQHSLJ-SPIKMXEPSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Affinity towards human dopamine receptor D5
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 190.29, ALogP 2.41, HBA 2, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): CCN(C)C1CCCc2ccncc21.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIKey: RPZYOWNZYQHSLJ-SPIKMXEPSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Affinity towards histamine H1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 190.29, ALogP 2.41, HBA 2, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): CCN(C)C1CCCc2ccncc21.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIKey: RPZYOWNZYQHSLJ-SPIKMXEPSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Affinity towards histamine H2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 190.29, ALogP 2.41, HBA 2, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): CCN(C)C1CCCc2ccncc21.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIKey: RPZYOWNZYQHSLJ-SPIKMXEPSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Affinity towards human muscarinic acetylcholine receptor M1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 190.29, ALogP 2.41, HBA 2, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): CCN(C)C1CCCc2ccncc21.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIKey: RPZYOWNZYQHSLJ-SPIKMXEPSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Affinity towards human muscarinic acetylcholine receptor M2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 190.29, ALogP 2.41, HBA 2, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): CCN(C)C1CCCc2ccncc21.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIKey: RPZYOWNZYQHSLJ-SPIKMXEPSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Affinity towards human muscarinic acetylcholine receptor M3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 190.29, ALogP 2.41, HBA 2, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): CCN(C)C1CCCc2ccncc21.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIKey: RPZYOWNZYQHSLJ-SPIKMXEPSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Affinity towards human Muscarinic acetylcholine receptor M4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 190.29, ALogP 2.41, HBA 2, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): CCN(C)C1CCCc2ccncc21.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIKey: RPZYOWNZYQHSLJ-SPIKMXEPSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Affinity towards human Muscarinic acetylcholine receptor M5
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 190.29, ALogP 2.41, HBA 2, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): CCN(C)C1CCCc2ccncc21.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIKey: RPZYOWNZYQHSLJ-SPIKMXEPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Affinity towards opioid receptor mu 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 190.29, ALogP 2.41, HBA 2, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): CCN(C)C1CCCc2ccncc21.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIKey: RPZYOWNZYQHSLJ-SPIKMXEPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Affinity towards kappa opioid receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 190.29, ALogP 2.41, HBA 2, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): CCN(C)C1CCCc2ccncc21.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIKey: RPZYOWNZYQHSLJ-SPIKMXEPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Affinity towards opioid receptor delta 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 190.29, ALogP 2.41, HBA 2, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): CCN(C)C1CCCc2ccncc21.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIKey: RPZYOWNZYQHSLJ-SPIKMXEPSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Affinity towards human 5-hydroxytryptamine 1A serotonin receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 190.29, ALogP 2.41, HBA 2, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): CCN(C)C1CCCc2ccncc21.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIKey: RPZYOWNZYQHSLJ-SPIKMXEPSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Affinity towards human 5-hydroxytryptamine 1B serotonin receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 190.29, ALogP 2.41, HBA 2, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): CCN(C)C1CCCc2ccncc21.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIKey: RPZYOWNZYQHSLJ-SPIKMXEPSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Affinity towards human 5-hydroxytryptamine 2B serotonin receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 190.29, ALogP 2.41, HBA 2, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): CCN(C)C1CCCc2ccncc21.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIKey: RPZYOWNZYQHSLJ-SPIKMXEPSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Affinity towards human 5-hydroxytryptamine 2C serotonin receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 190.29, ALogP 2.41, HBA 2, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): CCN(C)C1CCCc2ccncc21.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIKey: RPZYOWNZYQHSLJ-SPIKMXEPSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Affinity towards human 5-hydroxytryptamine 5A serotonin receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 190.29, ALogP 2.41, HBA 2, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): CCN(C)C1CCCc2ccncc21.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIKey: RPZYOWNZYQHSLJ-SPIKMXEPSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Affinity towards human 5-hydroxytryptamine 6 serotonin receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 190.29, ALogP 2.41, HBA 2, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): CCN(C)C1CCCc2ccncc21.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIKey: RPZYOWNZYQHSLJ-SPIKMXEPSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Affinity towards human 5-hydroxytryptamine 7 serotonin receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 190.29, ALogP 2.41, HBA 2, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C)cc1
InChIKey: DZZGWIOPCRAELG-ZSLSYWIWSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4-beta1 binding to VCAM-Ig
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 897, ALogP 0.23, HBA 11, HBD 11, PSA 322, QED 0.08
Compound (SMILES): C(=C/[C@@H]1CCC[C@@H](/C=C/c2ccccc2)N1)\c1ccccc1.C(=C/[C@H]1CCC[C@H](/C=C/c2ccccc2)N1)\c1ccccc1
InChIKey: MJFCRRFNDXLSGT-LKULMXBUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of 3 nM [3H]NIC binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat striatal membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 578.84
Compound (SMILES): COC1=NOC2CC3CNCC(C3)C12.O=C(O)/C=C/C(=O)O
InChIKey: WPPMUMHJJXOALD-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of (+/-)-[3H]epibatidine from alpha4beta2 nAChR in rat cortical membrane
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 196.25, ALogP 0.59, HBA 4, HBD 1, PSA 42.85, QED 0.62
Compound (SMILES): Br.N=c1ccc(-c2ccc(OCc3ccccc3)cc2)nn1CCCC(=O)O
InChIKey: JJNSFLRIXLBNRJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Antagonist activity at human recombinant GABA A receptor alpha1beta2gamma2S expressed in HEK293 cells assessed as inhibition of GABA-induced current by patch clamp electrophysiology
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 363.42, ALogP 3.47, HBA 5, HBD 2, PSA 88.2, QED 0.64
Compound (SMILES): Br.COc1cccc(COc2ccc(-c3ccc(=N)n(CCCC(=O)O)n3)cc2)c1
InChIKey: SKKUUSXIWNMQJD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Antagonist activity at human recombinant GABA A receptor alpha1beta2gamma2S expressed in HEK293 cells assessed as inhibition of GABA-induced current by patch clamp electrophysiology
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 393.44, ALogP 3.48, HBA 6, HBD 2, PSA 97.43, QED 0.58
Compound (SMILES): Br.N=c1ccc(-c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)nn1CCCC(=O)O
InChIKey: NEYOBDOFIPTSQZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Antagonist activity at human recombinant GABA A receptor alpha1beta2gamma2S expressed in HEK293 cells assessed as inhibition of GABA-induced current by patch clamp electrophysiology
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 408.41, ALogP 3.38, HBA 7, HBD 2, PSA 131.34, QED 0.41
Compound (SMILES): Br.C#CCOc1ccc(-c2ccc(=N)n(CCCC(=O)O)n2)cc1
InChIKey: UFFRQWGPAGNUKC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Antagonist activity at human recombinant GABA A receptor alpha1beta2gamma2S expressed in HEK293 cells assessed as inhibition of GABA-induced current by patch clamp electrophysiology
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 311.34, ALogP 1.91, HBA 5, HBD 2, PSA 88.2, QED 0.76
Compound (SMILES): O=c1nc(N2CCOCC2)oc2ccc3ccccc3c12
InChIKey: OGOAHUWJEYJQRQ-UHFFFAOYSA-N
Target: DNA-PK/Ku70/Ku85 (PROTEIN COMPLEX), Homo sapiens
UniProt: P12956
Assay: Inhibition of human DNA-PK/Ku70/Ku85 using EPPLSQEAFADLWKK as substrate by HTRF assay relative to control
Measurement: IC50 = 38800 nM (pChEMBL 4.409999847412109)
Descriptors: MW 282.3, ALogP 2.18, HBA 5, HBD 0, PSA 55.57, QED 0.64
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C)cc1
InChIKey: DZZGWIOPCRAELG-ZSLSYWIWSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4-beta1 adhesion to Jurkat cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 897, ALogP 0.23, HBA 11, HBD 11, PSA 322, QED 0.08
Compound (SMILES): O=c1nc(N2CCOCC2)oc2c1ccc1ccccc12
InChIKey: NYDZWBAVUDOYKZ-UHFFFAOYSA-N
Target: DNA-PK/Ku70/Ku85 (PROTEIN COMPLEX), Homo sapiens
UniProt: P12956
Assay: Inhibition of human DNA-PK/Ku70/Ku85 using EPPLSQEAFADLWKK as substrate by HTRF assay relative to control
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 282.3, ALogP 2.18, HBA 5, HBD 0, PSA 55.57, QED 0.64
Compound (SMILES): O=C1Nc2ccccc2/C1=C/Nc1ccc(-n2cncn2)cc1
InChIKey: KMHXVUCYJPXSIV-DHDCSXOGSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of Cyclin-dependent kinase 2 cyclin A
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 303.32, ALogP 2.67, HBA 5, HBD 2, PSA 71.84, QED 0.73
Compound (SMILES): O=C1Nc2ccccc2/C1=C/Nc1ccc2[nH]c(=O)[nH]c2c1
InChIKey: WPAUHINVDSQAEQ-FLIBITNWSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of Cyclin-dependent kinase 2 cyclin A
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 292.3, ALogP 2.26, HBA 3, HBD 4, PSA 89.78, QED 0.55
Compound (SMILES): CS(=O)(=O)Nc1ccc(N/C=C2\C(=O)Nc3ccccc32)cc1
InChIKey: UGKCASUMDGHTLI-UVTDQMKNSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of Cyclin-dependent kinase 2 cyclin A
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 329.38, ALogP 2.46, HBA 4, HBD 3, PSA 87.3, QED 0.75
Compound (SMILES): NS(=O)(=O)c1cccc(N/C=C2\C(=O)Nc3ccccc32)c1
InChIKey: KCVNXJLUFNZAMY-LCYFTJDESA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of Cyclin-dependent kinase 2 cyclin A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.35, ALogP 1.74, HBA 4, HBD 3, PSA 101.29, QED 0.75
Compound (SMILES): Br.N=c1ccc(-c2ccc(OCc3ccccc3)cc2)nn1CCCC(=O)O
InChIKey: JJNSFLRIXLBNRJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Antagonist activity at human recombinant GABA A receptor alpha1beta2gamma2S expressed in HEK293 cells assessed as inhibition of GABA-induced current by patch clamp electrophysiology
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 363.42, ALogP 3.47, HBA 5, HBD 2, PSA 88.2, QED 0.64
Compound (SMILES): Br.COc1cccc(COc2ccc(-c3ccc(=N)n(CCCC(=O)O)n3)cc2)c1
InChIKey: SKKUUSXIWNMQJD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Antagonist activity at human recombinant GABA A receptor alpha1beta2gamma2S expressed in HEK293 cells assessed as inhibition of GABA-induced current by patch clamp electrophysiology
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 393.44, ALogP 3.48, HBA 6, HBD 2, PSA 97.43, QED 0.58
Compound (SMILES): Br.N=c1ccc(-c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)nn1CCCC(=O)O
InChIKey: NEYOBDOFIPTSQZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Antagonist activity at human recombinant GABA A receptor alpha1beta2gamma2S expressed in HEK293 cells assessed as inhibition of GABA-induced current by patch clamp electrophysiology
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 408.41, ALogP 3.38, HBA 7, HBD 2, PSA 131.34, QED 0.41
Compound (SMILES): Br.C#CCOc1ccc(-c2ccc(=N)n(CCCC(=O)O)n2)cc1
InChIKey: UFFRQWGPAGNUKC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Antagonist activity at human recombinant GABA A receptor alpha1beta2gamma2S expressed in HEK293 cells assessed as inhibition of GABA-induced current by patch clamp electrophysiology
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 311.34, ALogP 1.91, HBA 5, HBD 2, PSA 88.2, QED 0.76
Compound (SMILES): O=c1nc(N2CCOCC2)oc2ccc3ccccc3c12
InChIKey: OGOAHUWJEYJQRQ-UHFFFAOYSA-N
Target: DNA-PK/Ku70/Ku85 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK/Ku70/Ku85 using EPPLSQEAFADLWKK as substrate by HTRF assay relative to control
Measurement: IC50 = 38800 nM (pChEMBL 4.409999847412109)
Descriptors: MW 282.3, ALogP 2.18, HBA 5, HBD 0, PSA 55.57, QED 0.64
Compound (SMILES): O=c1nc(N2CCOCC2)oc2c1ccc1ccccc12
InChIKey: NYDZWBAVUDOYKZ-UHFFFAOYSA-N
Target: DNA-PK/Ku70/Ku85 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK/Ku70/Ku85 using EPPLSQEAFADLWKK as substrate by HTRF assay relative to control
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 282.3, ALogP 2.18, HBA 5, HBD 0, PSA 55.57, QED 0.64
Compound (SMILES): O=C1Nc2ccccc2/C1=C/Nc1ccc(-n2cncn2)cc1
InChIKey: KMHXVUCYJPXSIV-DHDCSXOGSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of Cyclin-dependent kinase 2 cyclin A
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 303.32, ALogP 2.67, HBA 5, HBD 2, PSA 71.84, QED 0.73
Compound (SMILES): O=C1Nc2ccccc2/C1=C/Nc1ccc2[nH]c(=O)[nH]c2c1
InChIKey: WPAUHINVDSQAEQ-FLIBITNWSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of Cyclin-dependent kinase 2 cyclin A
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 292.3, ALogP 2.26, HBA 3, HBD 4, PSA 89.78, QED 0.55
Compound (SMILES): CS(=O)(=O)Nc1ccc(N/C=C2\C(=O)Nc3ccccc32)cc1
InChIKey: UGKCASUMDGHTLI-UVTDQMKNSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of Cyclin-dependent kinase 2 cyclin A
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 329.38, ALogP 2.46, HBA 4, HBD 3, PSA 87.3, QED 0.75
Compound (SMILES): NS(=O)(=O)c1cccc(N/C=C2\C(=O)Nc3ccccc32)c1
InChIKey: KCVNXJLUFNZAMY-LCYFTJDESA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of Cyclin-dependent kinase 2 cyclin A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.35, ALogP 1.74, HBA 4, HBD 3, PSA 101.29, QED 0.75
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)NS(=O)(=O)c4ccc(OC(F)(F)F)cc4)CC3)cc1C)C2
InChIKey: DYGGLTHCDZQEGP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as PGE2-induced cAMP accumulation by scintillation proximity assay
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 697.73, ALogP 6.77, HBA 7, HBD 2, PSA 123.27, QED 0.18
Compound (SMILES): Cc1cc(CC2(NC(=O)NS(=O)(=O)c3ccc4ccccc4c3)CC2)ccc1N1Cc2c(c(OCC(F)(F)F)c3cccnc3c2OCC(F)(F)F)C1=O
InChIKey: IISIFOJBGUAWEZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as PGE2-induced cAMP accumulation by scintillation proximity assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 772.72, ALogP 7.5, HBA 7, HBD 2, PSA 126.93, QED 0.14
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)NS(=O)(=O)c4ccccc4Br)CC3)cc1C)C2
InChIKey: PFLBBNHPNKWOFF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as PGE2-induced cAMP accumulation by scintillation proximity assay
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 692.63, ALogP 6.63, HBA 6, HBD 2, PSA 114.04, QED 0.19
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)NS(=O)(=O)c4c(OC)cccc4OC)CC3)cc1C)C2
InChIKey: LQTJPCVWGKNTLZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as PGE2-induced cAMP accumulation by scintillation proximity assay
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 673.79, ALogP 5.89, HBA 8, HBD 2, PSA 132.5, QED 0.19
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)NS(=O)(=O)c4ccccc4C(F)(F)F)CC3)cc1C)C2
InChIKey: FIJIVZIKFVDSEW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as PGE2-induced cAMP accumulation by scintillation proximity assay
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 681.73, ALogP 6.89, HBA 6, HBD 2, PSA 114.04, QED 0.19
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)NS(=O)(=O)c4ccc5ccccc5c4)CC3)cc1C)C2
InChIKey: IZGHIQSBSUJNDS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as PGE2-induced cAMP accumulation by scintillation proximity assay
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 663.8, ALogP 7.02, HBA 6, HBD 2, PSA 114.04, QED 0.17
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)NS(=O)(=O)c4c(Cl)cccc4Cl)CC3)cc1C)C2
InChIKey: PSHRSSJDIYJFKV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as PGE2-induced cAMP accumulation by scintillation proximity assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 682.63, ALogP 7.18, HBA 6, HBD 2, PSA 114.04, QED 0.18
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)NS(=O)(=O)c4ccccc4OC)CC3)cc1C)C2
InChIKey: XENJXGHXECYFJQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as PGE2-induced cAMP accumulation by scintillation proximity assay
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 643.76, ALogP 5.88, HBA 7, HBD 2, PSA 123.27, QED 0.21
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)NS(=O)(=O)c4ccccc4C)CC3)cc1C)C2
InChIKey: DZKHLYDWDBASTJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as PGE2-induced cAMP accumulation by scintillation proximity assay
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 627.76, ALogP 6.18, HBA 6, HBD 2, PSA 114.04, QED 0.22
Compound (SMILES): Cc1cc(CC2(NC(=O)NS(=O)(=O)c3ccccc3Cl)CC2)ccc1N1Cc2c(c(OCC(F)(F)F)c3cccnc3c2OCC(F)(F)F)C1=O
InChIKey: LKOISZAXLYFGBX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as PGE2-induced cAMP accumulation by scintillation proximity assay
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 757.11, ALogP 7, HBA 7, HBD 2, PSA 126.93, QED 0.17
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)NS(=O)(=O)c4ccccc4Cl)CC3)cc1C)C2
InChIKey: PCLWJUJMRVQZIB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as PGE2-induced cAMP accumulation by scintillation proximity assay
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 648.18, ALogP 6.52, HBA 6, HBD 2, PSA 114.04, QED 0.2
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)NS(=O)(=O)c4ccc(C)cc4)CC3)cc1C)C2
InChIKey: GZUJZKPLOOONAG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as PGE2-induced cAMP accumulation by scintillation proximity assay
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 627.76, ALogP 6.18, HBA 6, HBD 2, PSA 114.04, QED 0.22
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)Cc4ccc(Cl)cc4Cl)CC3)cc1C)C2
InChIKey: OZTSYOSVXGXUQE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as PGE2-induced cAMP accumulation by scintillation proximity assay
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 617.57, ALogP 7.85, HBA 4, HBD 1, PSA 67.87, QED 0.2
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)Cc4ccccc4Cl)CC3)cc1C)C2
InChIKey: SUOOYPVWZSKUFH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as PGE2-induced cAMP accumulation by scintillation proximity assay
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 583.13, ALogP 7.19, HBA 4, HBD 1, PSA 67.87, QED 0.21
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)Cc4cc(C(=O)O)ccc4OC)CC3)cc1C)C2
InChIKey: QBRGFZUSMJJNHL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as PGE2-induced cAMP accumulation by scintillation proximity assay
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 622.72, ALogP 6.25, HBA 6, HBD 2, PSA 114.4, QED 0.19
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)Cc4ncccc4OC)CC3)cc1C)C2
InChIKey: CSDINQGUAHRGDL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as PGE2-induced cAMP accumulation by scintillation proximity assay
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 579.7, ALogP 5.94, HBA 6, HBD 1, PSA 89.99, QED 0.24
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)Cc4ccccc4OC)CC3)cc1C)C2
InChIKey: PPXIWRONUIERNK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as PGE2-induced cAMP accumulation by scintillation proximity assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 578.71, ALogP 6.55, HBA 5, HBD 1, PSA 77.1, QED 0.22
Compound (SMILES): CCOc1c2c(c(OCC)c3ncccc13)CN(c1ccc(CC(C)NC(=O)Cc3ccccc3OC)cc1C)C2=O
InChIKey: HPAXCHSSDJKBCU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as PGE2-induced cAMP accumulation by scintillation proximity assay
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 567.69, ALogP 5.8, HBA 6, HBD 1, PSA 89.99, QED 0.25
Compound (SMILES): CCOc1c2c(c(OCC)c3ncccc13)CN(c1ccc(CCNC(=O)Cc3ccccc3OC)cc1C)C2=O
InChIKey: ZWBDUXHGKGRKRI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as PGE2-induced cAMP accumulation by scintillation proximity assay
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 553.66, ALogP 5.41, HBA 6, HBD 1, PSA 89.99, QED 0.27
Compound (SMILES): COc1ccccc1CC(=O)NCCc1ccc(N2Cc3c(c(OCC(F)(F)F)c4ccccc4c3OCC(F)(F)F)C2=O)c(C)c1
InChIKey: ROHDIUCFQXZBRB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as PGE2-induced cAMP accumulation by scintillation proximity assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 660.61, ALogP 7.1, HBA 5, HBD 1, PSA 77.1, QED 0.17
Compound (SMILES): COc1ccccc1CC(=O)NCCc1ccc(N2Cc3c(c(OC(F)F)c4ccccc4c3OC(F)F)C2=O)c(C)c1
InChIKey: HPAJWUAHSBIALK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as PGE2-induced cAMP accumulation by scintillation proximity assay
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 596.58, ALogP 6.42, HBA 5, HBD 1, PSA 77.1, QED 0.2
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CCNC(=O)Cc3ccccc3OC)cc1C)C2
InChIKey: BPNODZGGZHIYEJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as PGE2-induced cAMP accumulation by scintillation proximity assay
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 552.67, ALogP 6.02, HBA 5, HBD 1, PSA 77.1, QED 0.25
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)NS(=O)(=O)c4ccc(F)cc4)CC3)cc1C)C2
InChIKey: INHMDKGABSBKNR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as PGE2-induced cAMP accumulation by scintillation proximity assay
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 631.73, ALogP 6.01, HBA 6, HBD 2, PSA 114.04, QED 0.22
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)NS(=O)(=O)c4cccc(Cl)c4Cl)CC3)cc1C)C2
InChIKey: UCVTWXSYIUJCNM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as PGE2-induced cAMP accumulation by scintillation proximity assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 682.63, ALogP 7.18, HBA 6, HBD 2, PSA 114.04, QED 0.18
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)NS(=O)(=O)c4c(C)cccc4C)CC3)cc1C)C2
InChIKey: BHZQADXHKGWFSX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as PGE2-induced cAMP accumulation by scintillation proximity assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 641.79, ALogP 6.49, HBA 6, HBD 2, PSA 114.04, QED 0.2
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(Cl)cc3c2OC(C(F)(F)F)C(C(=O)O)=C3)cc1
InChIKey: DWSOSXURKHROCG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 432.8, ALogP 4.2, HBA 4, HBD 1, PSA 80.67, QED 0.79
Compound (SMILES): Nc1ccc(-c2cc(Cl)cc3c2OC(C(F)(F)F)C(C(=O)O)=C3)cc1
InChIKey: UBMHUOWYROYDAE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 369.73, ALogP 4.38, HBA 3, HBD 2, PSA 72.55, QED 0.77
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cc(Cl)cc3c2OC(C(F)(F)F)C(C(=O)O)=C3)cc1
InChIKey: SRZRYXSPNGRFHP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 40100 nM (pChEMBL 4.400000095367432)
Descriptors: MW 447.82, ALogP 4.17, HBA 4, HBD 2, PSA 92.7, QED 0.73
Compound (SMILES): O=C(O)C1=Cc2cc(Cl)cc(-c3ccc(CO)cc3)c2OC1C(F)(F)F
InChIKey: LPUGRUAXJGJCMX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 6380 nM (pChEMBL 5.199999809265137)
Descriptors: MW 384.74, ALogP 4.29, HBA 3, HBD 2, PSA 66.76, QED 0.83
Compound (SMILES): O=C(O)C1=Cc2cc(Cl)cc(-c3ccc(O)cc3)c2OC1C(F)(F)F
InChIKey: JDTBZAHAUIUATQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 370.71, ALogP 4.5, HBA 3, HBD 2, PSA 66.76, QED 0.82
Compound (SMILES): O=C(O)C1=Cc2cc(Cl)cc(-c3ccc(C(=O)O)cc3)c2OC1C(F)(F)F
InChIKey: NFHVCPLGEDPFFM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.72, ALogP 4.5, HBA 3, HBD 2, PSA 83.83, QED 0.8
Compound (SMILES): O=C(O)C1=Cc2cc(Cl)cc(-c3ccc(F)cc3)c2OC1C(F)(F)F
InChIKey: JJWCCMOALVRLLA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.7, ALogP 4.94, HBA 2, HBD 1, PSA 46.53, QED 0.76
Compound (SMILES): O=C(O)C1=Cc2cc(Cl)cc(-c3ccc(Cl)cc3)c2OC1C(F)(F)F
InChIKey: NENVFGXZTXDKIF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 389.16, ALogP 5.45, HBA 2, HBD 1, PSA 46.53, QED 0.74
Compound (SMILES): Cc1ccc(-c2cc(Cl)cc3c2OC(C(F)(F)F)C(C(=O)O)=C3)cc1
InChIKey: FKRGMKAZITYKGR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 368.74, ALogP 5.11, HBA 2, HBD 1, PSA 46.53, QED 0.8
Compound (SMILES): CCc1ccc(-c2cc(Cl)cc3c2OC(C(F)(F)F)C(C(=O)O)=C3)cc1
InChIKey: IEWFZNLCMANOLT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 78.4 nM (pChEMBL 7.110000133514404)
Descriptors: MW 382.77, ALogP 5.36, HBA 2, HBD 1, PSA 46.53, QED 0.78
Compound (SMILES): CCOc1ccc(-c2cc(Cl)cc3c2OC(C(F)(F)F)C(C(=O)O)=C3)cc1
InChIKey: YHXZNEINGMVCBQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 398.76, ALogP 5.2, HBA 3, HBD 1, PSA 55.76, QED 0.77
Compound (SMILES): CCSc1ccc(-c2cc(Cl)cc3c2OC(C(F)(F)F)C(C(=O)O)=C3)cc1
InChIKey: WPYQXCORZGBFKS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 414.83, ALogP 5.91, HBA 3, HBD 1, PSA 46.53, QED 0.63
Compound (SMILES): CC(C)Cc1ccc(-c2cc(Cl)cc3c2OC(C(F)(F)F)C(C(=O)O)=C3)cc1
InChIKey: JNEDVCOEBJNUCM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 410.82, ALogP 6, HBA 2, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): Cc1ccc(-c2cc(Cl)cc3c2OC(C(F)(F)F)C(C(=O)O)=C3)cc1F
InChIKey: SVSFRUVDCJWHOW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 386.73, ALogP 5.25, HBA 2, HBD 1, PSA 46.53, QED 0.72
Compound (SMILES): COc1ccc(-c2cc(Cl)cc3c2OC(C(F)(F)F)C(C(=O)O)=C3)cc1C
InChIKey: DJARNOZMDSUMPO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 398.76, ALogP 5.12, HBA 3, HBD 1, PSA 55.76, QED 0.78
Compound (SMILES): CC(COc1ccc(/C=C\c2ccccc2)cc1)[N+](C)(C)C.[I-]
InChIKey: BYWAIYMZODCNFQ-GMFCBQQYSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity to alpha7 nAChR
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 296.43, ALogP 4.33, HBA 1, HBD 0, PSA 9.23, QED 0.57
Compound (SMILES): CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C
InChIKey: PYXFVCFISTUSOO-VUFVRDRTSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity of compound was measured on rat liver Acyl coenzyme A:cholesterol acyltransferase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 460.74, ALogP 6.5, HBA 3, HBD 3, PSA 60.69, QED 0.42
Compound (SMILES): O=C(CN1CCOCC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)cc1OCC1CC1
InChIKey: YUZWKYFHKYQPMO-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 519.6, ALogP 3.36, HBA 8, HBD 1, PSA 93.48, QED 0.48
Compound (SMILES): CC1(COc2cc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)ccc2NC(=O)CN2CCOCC2)COC1
InChIKey: ZNRCBKKFSNMJEK-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 549.62, ALogP 2.98, HBA 9, HBD 1, PSA 102.71, QED 0.45
Compound (SMILES): COc1cc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)ccc1NC(=O)CN1CCOCC1
InChIKey: OWQIHYNKDOPWGC-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 479.53, ALogP 2.58, HBA 8, HBD 1, PSA 93.48, QED 0.58
Compound (SMILES): O=C(CN1CCOCC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)cc1O
InChIKey: UAFBQETUXPWPCQ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 465.51, ALogP 2.27, HBA 8, HBD 2, PSA 104.48, QED 0.55
Compound (SMILES): CCOc1cc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)ccc1NC(=O)CN1CCOCC1
InChIKey: RMKWCFQVLOKCHU-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 493.56, ALogP 2.97, HBA 8, HBD 1, PSA 93.48, QED 0.54
Compound (SMILES): CC(C)Oc1cc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)ccc1NC(=O)CN1CCOCC1
InChIKey: BHXYWMKHQZDQLR-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 507.59, ALogP 3.35, HBA 8, HBD 1, PSA 93.48, QED 0.52
Compound (SMILES): CC(C)COc1cc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)ccc1NC(=O)CN1CCOCC1
InChIKey: JNRPKMKRMUTLDI-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 521.61, ALogP 3.6, HBA 8, HBD 1, PSA 93.48, QED 0.48
Compound (SMILES): C=CCOc1cc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)ccc1NC(=O)CN1CCOCC1
InChIKey: NGMBEJKZRRVAGQ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 505.57, ALogP 3.13, HBA 8, HBD 1, PSA 93.48, QED 0.47
Compound (SMILES): NC(=O)COc1cc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)ccc1NC(=O)CN1CCOCC1
InChIKey: NRYHBUTVWHDFLY-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 522.56, ALogP 1.43, HBA 9, HBD 2, PSA 136.57, QED 0.45
Compound (SMILES): COCCOc1cc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)ccc1NC(=O)CN1CCOCC1
InChIKey: PHVKARUHFBKTID-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 523.59, ALogP 2.59, HBA 9, HBD 1, PSA 102.71, QED 0.42
Compound (SMILES): O=C(CN1CCOCC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)cc1OCCN1CCCC1
InChIKey: LOJHKQZDDWPDJN-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 562.67, ALogP 3.04, HBA 9, HBD 1, PSA 96.72, QED 0.42
Compound (SMILES): O=C(CN1CCOCC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)cc1OCC1CCC1
InChIKey: HWVZGRVXWDKHFX-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 533.63, ALogP 3.75, HBA 8, HBD 1, PSA 93.48, QED 0.47
Compound (SMILES): O=C(CN1CCOCC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)cc1OCCC1CC1
InChIKey: ANYPGTJVYHIIEM-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 533.63, ALogP 3.75, HBA 8, HBD 1, PSA 93.48, QED 0.44
Compound (SMILES): CC1(COc2cc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)ccc2NC(=O)CN2CCOCC2)CCC1
InChIKey: GDWZFRMYHRRYAR-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 547.65, ALogP 4.14, HBA 8, HBD 1, PSA 93.48, QED 0.45
Compound (SMILES): O=C(CN1CCOCC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)cc1OCCO
InChIKey: PQZFDPWVTZLXPJ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 509.56, ALogP 1.94, HBA 9, HBD 2, PSA 113.71, QED 0.47
Compound (SMILES): NCCOc1cc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)ccc1NC(=O)CN1CCOCC1
InChIKey: VJLYWVFCYTXMPE-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 508.58, ALogP 1.9, HBA 9, HBD 2, PSA 119.5, QED 0.47
Compound (SMILES): O=C(CN1CCOCC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)cc1-c1ccccc1
InChIKey: KJQZPWWZMYOHNZ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 525.61, ALogP 4.23, HBA 7, HBD 1, PSA 84.25, QED 0.4
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2ccc(OC)c(OC)c12
InChIKey: JOCCKKDLTYQTDV-ODLFYWEKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase after 1 hr by ELISA
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 427.43, ALogP 4.03, HBA 7, HBD 1, PSA 86.99, QED 0.25
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2cc(OC)cc(OC)c12
InChIKey: QXCUJEVHFJAHRW-JAIQZWGSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase after 1 hr by ELISA
Measurement: IC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 427.43, ALogP 4.03, HBA 7, HBD 1, PSA 86.99, QED 0.25
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2cc(OC)c(OC)cc12
InChIKey: PNCLVJZOCAWHJW-JAIQZWGSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase after 1 hr by ELISA
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 427.43, ALogP 4.03, HBA 7, HBD 1, PSA 86.99, QED 0.25
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2c(OC)cc(OC)cc12
InChIKey: GRLASHQJZZABFZ-JAIQZWGSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase after 1 hr by ELISA
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 427.43, ALogP 4.03, HBA 7, HBD 1, PSA 86.99, QED 0.25
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2c(OC)c(OC)ccc12
InChIKey: QTUOJHIUDJIZET-ODLFYWEKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase after 1 hr by ELISA
Measurement: IC50 = 7410 nM (pChEMBL 5.130000114440918)
Descriptors: MW 427.43, ALogP 4.03, HBA 7, HBD 1, PSA 86.99, QED 0.25
Compound (SMILES): COc1ccc2c(c(C(=O)/C=C(\O)C(=O)O)cn2Cc2ccc(F)cc2)c1OC
InChIKey: UVYJUTOGBFVCTM-MFOYZWKCSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase after 1 hr by ELISA
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 399.37, ALogP 3.56, HBA 6, HBD 2, PSA 97.99, QED 0.36
Compound (SMILES): COc1cc(OC)c2c(C(=O)/C=C(\O)C(=O)O)cn(Cc3ccc(F)cc3)c2c1
InChIKey: ICQPMQWKTYGPDY-NVMNQCDNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase after 1 hr by ELISA
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 399.37, ALogP 3.56, HBA 6, HBD 2, PSA 97.99, QED 0.36