lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(N(C)C)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)NCc5ccccn5)cc4)c3Cl)c2n1.Cl
InChIKey: UHRFQXVLKZOQSD-PUBYZPQMSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of specific binding of [3H]BK at 0.06 nM to bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 711.65, ALogP 6.61, HBA 7, HBD 2, PSA 116.76, QED 0.14
Compound (SMILES): C=CCN(CC=C)C1Cc2ccccc2C(c2ccccc2)C1.Cl
InChIKey: OFRUPXFAFFGETI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor from guinea pig brain (minus cerebellum) homogenates, using the novel [3H]-(+/-)-4 as radioligand
Measurement: IC50 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 303.45, ALogP 4.81, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): COc1ccc(CNc2nnc(N3CCC(O)CC3)c3ccc(Cl)cc23)cc1Cl.Cl
InChIKey: JVEPQAFPQHMNOW-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: 50% inhibitory concentration against phosphodiesterase 5 (PDE5) from porcine platelets
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 433.34, ALogP 4.52, HBA 6, HBD 2, PSA 70.51, QED 0.62
Compound (SMILES): Cc1cc(N2CCCCC2)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(NC(=O)c5ccncc5)cc4)c3Cl)c2n1.Cl
InChIKey: BZDWRTXNNUATLY-YFMOEUEHSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of specific binding of [3H]BK at 0.06 nM to bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 737.69, ALogP 7.86, HBA 7, HBD 2, PSA 116.76, QED 0.13
Compound (SMILES): Br.Oc1noc(C2CCNCC2)c1CCCc1ccccc1
InChIKey: SRRFESYYZVZPBU-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Affinity for GABA-B receptor by inhibiting GABA uptake into rat brain synaptosomes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 286.37, ALogP 3.02, HBA 4, HBD 2, PSA 58.29, QED 0.89
Compound (SMILES): COc1ccc(CNc2nnc(N3CCN(CCO)CC3)c3ccc(C#N)cc23)cc1Cl.Cl
InChIKey: VMCGMHKDJLOSCB-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: 50% inhibitory concentration against phosphodiesterase 5 (PDE5) from porcine platelets
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 452.95, ALogP 2.89, HBA 8, HBD 2, PSA 97.54, QED 0.56
Compound (SMILES): CCOC(=O)COc1cc(C)nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)NC)cc4)c3Cl)cccc12.Cl
InChIKey: INTSNLWLZLLGJT-YFMOEUEHSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [3H]-BK(0.06 nM) to the bradykinin receptor B2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 693.58, ALogP 5.52, HBA 8, HBD 2, PSA 136.16, QED 0.14
Compound (SMILES): Cc1cc(O)cc(C)c1[C@@H](C)[C@@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O.Cl
InChIKey: SWMKMUPNXHWXRB-MLGHLULDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: The compound was evaluated for the binding affinity towards delta-opioid receptor by displacement of [3H]p-CI-DPDPE radioligand from mouse vas deferens
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.46, ALogP 2.48, HBA 4, HBD 3, PSA 103.86, QED 0.75
Compound (SMILES): Cl.O=Cc1cc2ccc(C(=O)N[C@@H]3CC[C@@]4(O)C5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]3O7)cc2cc1C=O
InChIKey: CQVXJCMCEBDZRW-NYTJMKFJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [3H]- diprenorphine binding on Opioid receptor mu 1 expressed in human embryonic kidney (HEK) cells
Measurement: Ki = 0.744 nM (pChEMBL 9.130000114440918)
Descriptors: MW 552.63, ALogP 3.53, HBA 7, HBD 3, PSA 116.17, QED 0.4
Compound (SMILES): Cl.O=C(O)C1=CCNCC1
InChIKey: SUWREQRNTXCCBL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 127.14, ALogP -0.01, HBA 2, HBD 2, PSA 49.33, QED 0.52
Compound (SMILES): CC(=N)Nc1ccc(C(=O)O)cc1.Cl
InChIKey: JXTQYGCIFHWZSI-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS) isoenzyme.
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 178.19, ALogP 1.79, HBA 2, HBD 3, PSA 73.18, QED 0.48
Compound (SMILES): Cl.Cl.N=C(N)c1cccc(N2CCCCN(C3CCN(CCc4ccccc4)CC3)C2=O)c1
InChIKey: AFNPIAJBSNBBDF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of coagulation factor Xa
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 419.57, ALogP 3.7, HBA 3, HBD 2, PSA 76.66, QED 0.55
Compound (SMILES): CC(=N)Nc1ccc(C(N)=O)cc1.Cl
InChIKey: KUCOYPTUHNVOEJ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS) isoenzyme.
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 177.21, ALogP 1.19, HBA 2, HBD 3, PSA 78.97, QED 0.47
Compound (SMILES): Cc1cc(O)cc(C)c1[C@H](C)[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O.Cl
InChIKey: SWMKMUPNXHWXRB-HRFCLUMMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: The compound was evaluated for the binding affinity towards delta-opioid receptor by displacement of [3H]p-CI-DPDPE radioligand from mouse vas deferens
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 382.46, ALogP 2.48, HBA 4, HBD 3, PSA 103.86, QED 0.75
Compound (SMILES): COC(=O)[C@H]1NC(=O)C(Cc2ccccc2)/C=C\CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(C)(C)SSC1(C)C.Cl
InChIKey: DLUPLDRJCWJNLK-FIROTODESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was evaluated for its binding affinity by displacement of [3H]- DAMPGO from opioid receptor mu by using opioid radioligand binding assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 670.9, ALogP 3.5, HBA 9, HBD 5, PSA 159.85, QED 0.17
Compound (SMILES): Cc1cnn(C(=N)N)c1.Cl
InChIKey: LHLVUIIZODWCRP-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition against neuronal Nitric Oxide Synthase(nNOS)
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 124.15, ALogP -0.07, HBA 3, HBD 2, PSA 67.69, QED 0.38
Compound (SMILES): Cc1coc2c1/C(=N/N=C(N)N)CC(c1ccccc1Cl)C2.Cl
InChIKey: NBWDNHBGJAWQHL-UNUAAEKOSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: In vitro inhibition of acid induced swelling in rat platelets by 50% as a measure of NHE-1 inhibition
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 316.79, ALogP 2.95, HBA 3, HBD 2, PSA 89.9, QED 0.51
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(OCC(=O)N(C)C)cc(C)nc34)c2Cl)cc1.Cl
InChIKey: CPJNPYJCNIRAMW-YFMOEUEHSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [3H]-BK(0.06 nM) to the bradykinin receptor B2
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 692.6, ALogP 5.05, HBA 7, HBD 2, PSA 130.17, QED 0.2
Compound (SMILES): Br.Br.CC(=N)Nc1ccc(CNO)cc1
InChIKey: BWNBLBZETHTYKX-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS) isoenzyme.
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 179.22, ALogP 1.57, HBA 3, HBD 4, PSA 68.14, QED 0.32
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(OC)cc(C)nc34)c2Cl)cc1.Cl
InChIKey: PTFZAWMCKQYCDF-GYVLLFFHSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [3H]-BK(0.06 nM) to the bradykinin receptor B2
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 621.52, ALogP 5.59, HBA 6, HBD 2, PSA 109.86, QED 0.22
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.Cl
InChIKey: REOYOKXLUFHOBV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity for cannabinoid receptor 1 in rat cerebellar membrane
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 463.8, ALogP 5.94, HBA 4, HBD 1, PSA 50.16, QED 0.52
Compound (SMILES): CCN(CC)CCOC(=O)C1(c2ccc(N)cc2)CCCC1.Cl
InChIKey: IYZFNZSVUFXTFQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from muscarinic acetylcholine receptor M1 in rat cortex homogenates
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 304.43, ALogP 2.97, HBA 4, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): COC(=O)[C@H]1NC(=O)C(Cc2ccccc2)OCCNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(C)(C)SSC1(C)C.Cl
InChIKey: HVILDAGPPRJFNN-JKNWYXLHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was evaluated for its binding affinity by displacement of [3H]- DAMPGO from opioid receptor mu by using opioid radioligand binding assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 674.89, ALogP 2.72, HBA 10, HBD 5, PSA 169.08, QED 0.22
Compound (SMILES): Br.N=C(Nc1ccccc1)Nc1ccccc1
InChIKey: DSESGJJGBBAHNW-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: In vitro inhibition of [14C]- guanidinium influx in Chinese hamster ovary (CHO) cells expressing rat brain sodium channel type IIA (CNaIIA-1)
Measurement: IC50 > 14000 nM (pChEMBL 4.854000091552734)
Descriptors: MW 211.27, ALogP 3.15, HBA 1, HBD 3, PSA 47.91, QED 0.53
Compound (SMILES): Cl.c1cc2c(c(N3CCN(CC4CCCCC4)CC3)c1)OCCO2
InChIKey: VTJZKJWWTJNDBG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to displace [3H]2-(di-N-propylamino)-8-hydroxy-tetralin from 5-hydroxytryptamine 1A (5-HT1A) receptor in rat frontal cortex homogenates
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 316.45, ALogP 3.16, HBA 4, HBD 0, PSA 24.94, QED 0.86
Compound (SMILES): CC(=N)Nc1ccc(CCN)cc1.Cl.Cl
InChIKey: OTBYFKCGABTGED-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS) isoenzyme.
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 177.25, ALogP 1.6, HBA 2, HBD 3, PSA 61.9, QED 0.48
Compound (SMILES): Cc1ccnc2c1/C(=N/N=C(N)N)CC(c1sccc1Cl)C2.Cl.Cl
InChIKey: HQLVKBVEOWTNBX-FPIMHUBQSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: In vitro inhibition of acid induced swelling in rat platelets by 50% as a measure of NHE-1 inhibition
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 333.85, ALogP 2.81, HBA 4, HBD 2, PSA 89.65, QED 0.5
Compound (SMILES): CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccccc1)NC(=O)[C@H](N)C(C)C.Cl.Cl
InChIKey: RNUJXHSKQRIDDY-QZLMXEEQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease at pH 6 using 164 uM peptide substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 483.66, ALogP 1.57, HBA 6, HBD 5, PSA 133.71, QED 0.27
Compound (SMILES): Br.Br.CNCc1ccc(NC(C)=N)cc1
InChIKey: ARVXEXLSTYBDRT-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS) isoenzyme.
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 177.25, ALogP 1.82, HBA 2, HBD 3, PSA 47.91, QED 0.49
Compound (SMILES): Cl.N=C(N)N/N=c1\cc(-c2ccccc2)oc2ccccc12
InChIKey: YTCAXPLAWKXKKD-XTWSRORZSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: In vitro inhibition of acid induced swelling in rat platelets by 50% as a measure of NHE-1 inhibition
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 278.32, ALogP 2.4, HBA 3, HBD 3, PSA 87.4, QED 0.38
Compound (SMILES): Cc1ccnc2c1/C(=N/N=C(N)N)CC(c1ccco1)C2.Cl.Cl
InChIKey: MPOODXHKFLUDRJ-SWFGUFHISA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: In vitro inhibition of acid induced swelling in rat platelets by 50% as a measure of NHE-1 inhibition
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 283.34, ALogP 1.69, HBA 4, HBD 2, PSA 102.79, QED 0.5
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCC(N)CC1)C(=O)NCc1cnc(C)nc1N.Cl.Cl
InChIKey: PZAXYHXVUCQBBX-JQSQJEQZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro for inhibitory activity against human renin
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 793.03, ALogP 1.97, HBA 10, HBD 8, PSA 246.79, QED 0.1
Compound (SMILES): Br.Br.Br.CC(=N)Nc1ccc(CNCc2cccc(C(C)=N)c2)cc1
InChIKey: VWKCKZQAQJLJEO-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS) isoenzyme.
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 294.4, ALogP 3.77, HBA 3, HBD 4, PSA 71.76, QED 0.48
Compound (SMILES): Cc1ccnc2c1/C(=N/N=C(N)N)CC(c1cc(Cl)ccc1Cl)C2.Cl.Cl
InChIKey: PRXFMKDHIAXAPF-RKIARVFCSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: In vitro inhibition of acid induced swelling in rat platelets by 50% as a measure of NHE-1 inhibition
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 362.26, ALogP 3.4, HBA 3, HBD 2, PSA 89.65, QED 0.49
Compound (SMILES): CN1CCN(c2nncc3ccccc23)CC1.Cl
InChIKey: LTMQHWIPZZHHSV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Compound was evaluated for its binding affinity for Muscarinic acetylcholine receptor M1 by measuring displacement of [3H]- pirenzepine from rat hippocampus
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 228.3, ALogP 1.38, HBA 4, HBD 0, PSA 32.26, QED 0.74
Compound (SMILES): Cc1ccccc1C1C/C(=N\N=C(N)N)c2c(C)ccnc2C1.Cl.Cl
InChIKey: KHPOSHNQEOZZNZ-LLDDCTHSSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: In vitro inhibition of acid induced swelling in rat platelets by 50% as a measure of NHE-1 inhibition
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 307.4, ALogP 2.41, HBA 3, HBD 2, PSA 89.65, QED 0.51
Compound (SMILES): CC1CCN(S(=O)(=O)Nc2ccc(OCCNC[C@H](O)c3cccnc3)cc2)CC1.Cl.Cl
InChIKey: ZKVFTNYZYXVGDT-FGJQBABTSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity (EC50) was assessed by measuring cAMP levels in CHO cells expressing cloned human Beta-3 adrenergic receptor
Measurement: EC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 434.56, ALogP 2.17, HBA 6, HBD 3, PSA 103.79, QED 0.5
Compound (SMILES): Br.N=C1N(c2ccccc2)CCN1c1ccccc1
InChIKey: OYPFEYJLVLEMOP-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: In vitro inhibition of [14C]- guanidinium influx in Chinese hamster ovary (CHO) cells expressing rat brain sodium channel type IIA (CNaIIA-1)
Measurement: IC50 = 14680 nM (pChEMBL 4.829999923706055)
Descriptors: MW 237.31, ALogP 2.95, HBA 1, HBD 1, PSA 30.33, QED 0.87
Compound (SMILES): CN(C)CC(=O)Nc1cnc2c(c1)nc(O)c1ccccc12.Cl
InChIKey: PNVTWVWLHHFVCP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 296.33, ALogP 1.99, HBA 5, HBD 2, PSA 78.35, QED 0.72
Compound (SMILES): Cc1ccnc2c1/C(=N/N=C(N)N)CC(c1ccccc1F)C2.Cl.Cl
InChIKey: AFBPEOOMVWFJDX-IFGMWRHRSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: In vitro inhibition of acid induced swelling in rat platelets by 50% as a measure of NHE-1 inhibition
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 311.36, ALogP 2.24, HBA 3, HBD 2, PSA 89.65, QED 0.51
Compound (SMILES): Cl.NC[C@@H]1O[C@H](c2ccccc2)Cc2c(O)cccc21
InChIKey: DIYPFWJJZMUWIU-MOGJOVFKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity for dopamine receptor D1
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 255.32, ALogP 2.71, HBA 3, HBD 2, PSA 55.48, QED 0.87
Compound (SMILES): CC(C)N1CCN(CC(=O)Nc2cnc3c(c2)nc(O)c2ccccc23)CC1.Cl
InChIKey: VMOBKPPLPPXEAM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 379.46, ALogP 2.45, HBA 6, HBD 2, PSA 81.59, QED 0.68
Compound (SMILES): Cl.O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccc(N/C(S)=N\c3ccc(C4CNCCc5cc(O)c(O)cc54)cc3)cc21
InChIKey: WOYJVDDLRXNYFJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity against dopamine receptor D1 by using [3H]-SCH- 23390 as radioligand in caudate-putamen of monkey
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 659.72, ALogP 6.38, HBA 9, HBD 7, PSA 152.87, QED 0.04
Compound (SMILES): Cl.Cl.O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)N1CCC(c2ccccc2)CC1
InChIKey: HJIBFXCWQBZLGR-ROPHLPQBSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity (EC50) was assessed by measuring cAMP levels in CHO cells expressing cloned human Beta-3 adrenergic receptor
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 480.63, ALogP 3.48, HBA 5, HBD 3, PSA 94.56, QED 0.39
Compound (SMILES): Cc1csc2c1/C(=N/N=C(N)N)CC(c1ccccc1Cl)C2.Cl
InChIKey: XNYQMIPCCRIHKQ-UNUAAEKOSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: In vitro inhibition of acid induced swelling in rat platelets by 50% as a measure of NHE-1 inhibition
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 332.86, ALogP 3.42, HBA 3, HBD 2, PSA 76.76, QED 0.5
Compound (SMILES): COC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2CCO.Cl
InChIKey: QCXKQLPWNOAXBO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity to inhibit [3H]mazindol binding in rat corpus striatum P2 synaptosomes
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 333.38, ALogP 1.23, HBA 6, HBD 1, PSA 76.07, QED 0.82
Compound (SMILES): COC(=O)CCP(=O)(O)C(CC(C)C)NC(=O)CN.Cl
InChIKey: FPDDRGUJZWPMLN-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P97821
Assay: Compound was evaluated to inhibit cathepsin C (Dipeptidyl peptidase I) in non competitive binding assay
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 294.29, ALogP 0.27, HBA 5, HBD 3, PSA 118.72, QED 0.44
Compound (SMILES): Cl.NC[C@H]1O[C@H](c2ccccc2)Cc2c1ccc(Br)c2O
InChIKey: XAJYZZVCTFHTRT-LDXVYITESA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity for dopamine receptor D1
Measurement: Ki = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 334.21, ALogP 3.47, HBA 3, HBD 2, PSA 55.48, QED 0.88
Compound (SMILES): Cl.O=C(O)[C@@H]1CCCN(CCOC=C(c2cccc(Cl)c2)c2cccc(Cl)c2)C1
InChIKey: VGWDVIKKTYPNIO-GMUIIQOCSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake at the Sodium- and chloride-dependent GABA transporter 1 (GAT-1) uptake site in rat brain synaptosomes
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 420.34, ALogP 5.2, HBA 3, HBD 1, PSA 49.77, QED 0.49
Compound (SMILES): CSCC1NC(c2c[nH]c3c(N)ncnc23)C(O)C1O.Cl
InChIKey: DEDLSMPMUNDIQB-UHFFFAOYSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Initial dissociation constant towards human 5'-methylthioadenosine phosphorylase
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 295.37, ALogP -0.36, HBA 7, HBD 5, PSA 120.08, QED 0.52
Compound (SMILES): COc1ccc2c(CCCN3CCCC[C@@H]3C)cccc2c1.Cl
InChIKey: UNFSRNQGFAYCLF-NTISSMGPSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes
Measurement: Ki = 7.05 nM (pChEMBL 8.149999618530273)
Descriptors: MW 297.44, ALogP 4.66, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): Cl.OC[C@@H]1CC(O)[C@H](c2c[nH]c3c(O)ncnc23)N1
InChIKey: VGYVBZBULNSRIM-SGNCSTJDSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human purine nucleoside phosphorylase; Initial rate.
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 250.26, ALogP -0.58, HBA 6, HBD 5, PSA 114.29, QED 0.49
Compound (SMILES): CSc1ccc2nc(-n3ccnc3)nc(NCc3ccccc3)c2c1.Cl.Cl
InChIKey: YYZASQCWATURNZ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 from human platelets
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 347.45, ALogP 4.15, HBA 6, HBD 1, PSA 55.63, QED 0.55
Compound (SMILES): Cl.Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1
InChIKey: NFKPPSNTQMFDIW-KQGICBIGSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 404.5, ALogP 5.39, HBA 2, HBD 0, PSA 6.48, QED 0.54
Compound (SMILES): Cl.O=C(O)[C@@H]1CCCN(CCO/C=C(\c2ccc(F)cc2F)c2cc(F)ccc2F)C1
InChIKey: NDFIGDIIFJUGQW-HUAJEAIGSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake at the Sodium- and chloride-dependent GABA transporter 1 (GAT-1) uptake site in rat brain synaptosomes
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 423.41, ALogP 4.45, HBA 3, HBD 1, PSA 49.77, QED 0.41
Compound (SMILES): Cc1cc(F)ccc1C(=COCCN1CCC=C(C(=O)O)C1)c1ccc(F)cc1C.Cl
InChIKey: OHMQUFRSMGZOAY-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake at the Sodium- and chloride-dependent GABA transporter 1 (GAT-1) uptake site in rat brain synaptosomes
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 413.46, ALogP 4.7, HBA 3, HBD 1, PSA 49.77, QED 0.53
Compound (SMILES): Cl.O=C(O)[C@@H]1CCCN(CCCC=C(c2ccccc2)c2ccccc2)C1
InChIKey: JXUXDXCWSFWKOO-ZMBIFBSDSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake at the Sodium- and chloride-dependent GABA transporter 1 (GAT-1) uptake site in rat brain synaptosomes
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 349.47, ALogP 4.7, HBA 2, HBD 1, PSA 40.54, QED 0.74
Compound (SMILES): CN(C)c1nc(N)nc(NCCCNCCCCCCCCCNCCCNc2nc(N)nc(N(C)C)n2)n1.Cl
InChIKey: OXZXPDPLCZCIDH-UHFFFAOYSA-N
Target: Adenosine transporter 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q9Y0I0
Assay: Ability to inhibit adenosine uptake by the P2 transporter in Trypanosoma brucei
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 546.77, ALogP 1.57, HBA 14, HBD 6, PSA 183.98, QED 0.12
Compound (SMILES): Cc1ccsc1C(=NOCCN1CCC[C@H](C(=O)O)C1)c1sccc1C.Cl
InChIKey: VLELULRXBDLFPJ-RSAXXLAASA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake at the Sodium- and chloride-dependent GABA transporter 1 (GAT-1) uptake site in rat brain synaptosomes
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 392.55, ALogP 3.99, HBA 6, HBD 1, PSA 62.13, QED 0.44
Compound (SMILES): Cl.Nc1nc(N)nc(CN(CCCNCCCCCCCCCCCCNCCCN(Cc2nc(N)nc(N)n2)Cc2nc(N)nc(N)n2)Cc2nc(N)nc(N)n2)n1
InChIKey: WZPFFDODTZQQPA-UHFFFAOYSA-N
Target: Adenosine transporter 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q9Y0I0
Assay: Ability to inhibit adenosine uptake by the P2 transporter in Trypanosoma brucei
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 807.04, ALogP -0.35, HBA 24, HBD 10, PSA 393.38, QED 0.03
Compound (SMILES): CC1CCN(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)CC1.Cl.Cl
InChIKey: DTVLHIOPADYVEK-FGJQBABTSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity (EC50) was assessed by measuring cAMP levels in CHO cells expressing cloned human Beta-3 adrenergic receptor
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 418.56, ALogP 2.34, HBA 5, HBD 3, PSA 94.56, QED 0.54
Compound (SMILES): CCc1ccccc1C(=COCCN1CCC=C(C(=O)O)C1)c1ccccc1CC.Cl
InChIKey: SDNWBWBFQYVBSC-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake at the Sodium- and chloride-dependent GABA transporter 1 (GAT-1) uptake site in rat brain synaptosomes
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 405.54, ALogP 4.93, HBA 3, HBD 1, PSA 49.77, QED 0.47
Compound (SMILES): Cc1csc(/C(=N\OCCN2CCC[C@H](C(=O)O)C2)c2ccccc2C)c1.Cl
InChIKey: FRDUTDWPJLQIHA-PMBNFFOCSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake at the Sodium- and chloride-dependent GABA transporter 1 (GAT-1) uptake site in rat brain synaptosomes
Measurement: Ki = 8674 nM (pChEMBL 5.059999942779541)
Descriptors: MW 386.52, ALogP 3.93, HBA 5, HBD 1, PSA 62.13, QED 0.44
Compound (SMILES): Cl.O=C(O)[C@@H]1CCCN(CCOC=C(c2cc(F)ccc2F)c2cc(F)ccc2F)C1
InChIKey: VLRPCHUBEVLSTK-PFEQFJNWSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake at the Sodium- and chloride-dependent GABA transporter 1 (GAT-1) uptake site in rat brain synaptosomes
Measurement: Ki = 179 nM (pChEMBL 6.75)
Descriptors: MW 423.41, ALogP 4.45, HBA 3, HBD 1, PSA 49.77, QED 0.41
Compound (SMILES): Cl.O=C(O)[C@@H]1CCCN(CCON=C(c2ccc(F)cc2F)c2ccc(F)cc2F)C1
InChIKey: SNIKWMSIKPKXRL-BTQNPOSSSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake at the Sodium- and chloride-dependent GABA transporter 1 (GAT-1) uptake site in rat brain synaptosomes
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 424.39, ALogP 3.81, HBA 4, HBD 1, PSA 62.13, QED 0.32
Compound (SMILES): Cc1ccccc1/C(=N\OCCN1CCC[C@H](C(=O)O)C1)c1sccc1C.Cl
InChIKey: CZIAWXYEFQFNKZ-CBLBLLOESA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake at the Sodium- and chloride-dependent GABA transporter 1 (GAT-1) uptake site in rat brain synaptosomes
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 386.52, ALogP 3.93, HBA 5, HBD 1, PSA 62.13, QED 0.44
Compound (SMILES): Cc1csc(/C(=N\OCCN2CCC[C@@H](C(=O)O)C2)c2ccccc2C)c1.Cl
InChIKey: FRDUTDWPJLQIHA-VCADXPHXSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake at the Sodium- and chloride-dependent GABA transporter 1 (GAT-1) uptake site in rat brain synaptosomes
Measurement: Ki = 783 nM (pChEMBL 6.110000133514404)
Descriptors: MW 386.52, ALogP 3.93, HBA 5, HBD 1, PSA 62.13, QED 0.44
Compound (SMILES): CN1CCN(c2cc(-c3ccccc3)cnn2)CC1.Cl
InChIKey: AVNGVDFYPXCVIG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Compound was evaluated for its binding affinity for Muscarinic acetylcholine receptor M1 by measuring displacement of [3H]- pirenzepine from rat hippocampus
Measurement: Ki = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 254.34, ALogP 1.9, HBA 4, HBD 0, PSA 32.26, QED 0.82
Compound (SMILES): CC(C)(Cc1ccc(NS(=O)(=O)NC2CCCCC2)cc1)NC[C@H](O)c1cccnc1.Cl.Cl
InChIKey: XZFHEJGJEBCEQW-IKXQUJFKSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity (EC50) was assessed by measuring cAMP levels in CHO cells expressing cloned human Beta-3 adrenergic receptor
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 446.62, ALogP 3.3, HBA 5, HBD 4, PSA 103.35, QED 0.45
Compound (SMILES): COc1ccc2c(CCCCN3CCC(C)(C)CC3)cccc2c1.Cl
InChIKey: IGRYPWVPLYGZNT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes
Measurement: Ki = 2.25 nM (pChEMBL 8.649999618530273)
Descriptors: MW 325.5, ALogP 5.29, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): CC1CCN(S(=O)(=O)Nc2ccc(CC(C)(C)NC[C@H](O)c3cccnc3)cc2)CC1.Cl.Cl
InChIKey: LGGCOAZANGHGPK-IKXQUJFKSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity (EC50) was assessed by measuring cAMP levels in CHO cells expressing cloned human Beta-3 adrenergic receptor
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 446.62, ALogP 3.11, HBA 5, HBD 3, PSA 94.56, QED 0.55
Compound (SMILES): COc1ccc2c(c1)CCCC2CCCCN1CCC(C)(C)CC1.Cl
InChIKey: GAGIBVCQJSKBLH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 329.53, ALogP 5.41, HBA 2, HBD 0, PSA 12.47, QED 0.65
Compound (SMILES): Cc1ccccc1/C(=N/OCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C.Cl
InChIKey: CZIAWXYEFQFNKZ-TUVDUWEGSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake at the Sodium- and chloride-dependent GABA transporter 1 (GAT-1) uptake site in rat brain synaptosomes
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 386.52, ALogP 3.93, HBA 5, HBD 1, PSA 62.13, QED 0.44
Compound (SMILES): Cc1cc(F)ccc1C(=COCCN1CCC[C@@H](C(=O)O)C1)c1ccc(F)cc1C.Cl
InChIKey: VGPQFCMUNKJTQB-GMUIIQOCSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake at the Sodium- and chloride-dependent GABA transporter 1 (GAT-1) uptake site in rat brain synaptosomes
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 415.48, ALogP 4.78, HBA 3, HBD 1, PSA 49.77, QED 0.52
Compound (SMILES): Cc1ccccc1C(=NOCCN1CCC[C@@H](C(=O)O)C1)c1ccccc1C.Cl
InChIKey: ZCYSEGCOQGNEGY-FSRHSHDFSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake at the Sodium- and chloride-dependent GABA transporter 1 (GAT-1) uptake site in rat brain synaptosomes
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 380.49, ALogP 3.87, HBA 4, HBD 1, PSA 62.13, QED 0.45
Compound (SMILES): CN(C)c1nc(N)nc(NCCCNCCCCCCCCCCCCNCCCN)n1.Cl
InChIKey: NXVUPBJNEAIKPF-UHFFFAOYSA-N
Target: Adenosine transporter 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q9Y0I0
Assay: Ability to inhibit adenosine uptake by the P2 transporter in Trypanosoma brucei
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 451.71, ALogP 2.75, HBA 9, HBD 5, PSA 130.04, QED 0.17
Compound (SMILES): Cc1ccccc1C(=NOCCN1CCC=C(C(=O)O)C1)c1ccccc1C.Cl
InChIKey: OKWIEDLUSNRHRY-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake at the Sodium- and chloride-dependent GABA transporter 1 (GAT-1) uptake site in rat brain synaptosomes
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 378.47, ALogP 3.79, HBA 4, HBD 1, PSA 62.13, QED 0.45
Compound (SMILES): Cl.OC[C@H]1N[C@@H](c2c[nH]c3c(O)ncnc23)C(F)(F)[C@H]1O
InChIKey: BOFGNWRKQSCNLD-IPSJGZHESA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human purine nucleoside phosphorylase; Initial rate.
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 286.24, ALogP -0.34, HBA 6, HBD 5, PSA 114.29, QED 0.52
Compound (SMILES): CCc1ccccc1C(=NOCCN1CCC=C(C(=O)O)C1)c1ccccc1CC.Cl
InChIKey: DTVKJGCZBVXFHG-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake at the Sodium- and chloride-dependent GABA transporter 1 (GAT-1) uptake site in rat brain synaptosomes
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 406.53, ALogP 4.3, HBA 4, HBD 1, PSA 62.13, QED 0.38
Compound (SMILES): Cl.O=C(O)C1=CCCN(CCOC=C(c2cccc(F)c2)c2cccc(F)c2)C1
InChIKey: PWCSRQVMUJNOGO-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake at the Sodium- and chloride-dependent GABA transporter 1 (GAT-1) uptake site in rat brain synaptosomes
Measurement: Ki = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 385.41, ALogP 4.09, HBA 3, HBD 1, PSA 49.77, QED 0.58
Compound (SMILES): CN(C)c1nc(N)nc(CN(CCCNCCCCCCCCCCCCNCCCN(Cc2nc(N)nc(N(C)C)n2)Cc2nc(N)nc(N(C)C)n2)Cc2nc(N)nc(N(C)C)n2)n1.Cl
InChIKey: LXQCTBVVAZPSHK-UHFFFAOYSA-N
Target: Adenosine transporter 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q9Y0I0
Assay: Ability to inhibit adenosine uptake by the P2 transporter in Trypanosoma brucei
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 919.25, ALogP 1.58, HBA 24, HBD 6, PSA 302.26, QED 0.04
Compound (SMILES): Cl.O=C1c2sccc2CCC1CCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: VCVKDKPZVLKZPY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro ability to displace [3H]SCH-23390 binding from Dopamine 1 (D1) receptor in rat striatal membrane.
Measurement: Ki = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 398.5, ALogP 5.04, HBA 5, HBD 0, PSA 46.34, QED 0.62
Compound (SMILES): CC1(C)SSC(C)(C)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H]1C(=O)O.Cl
InChIKey: RPXFYPJXANZTMT-YWQMVABISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was evaluated for its binding affinity by displacement of [3H]- DAMPGO from opioid receptor mu by using opioid radioligand binding assay
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 645.8, ALogP 1.11, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCN(C(=O)CN)CC2C(=O)NO)cc1.Cl
InChIKey: ZBMBWHUMSXZQLX-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 703 nM (pChEMBL 6.150000095367432)
Descriptors: MW 386.43, ALogP -1.25, HBA 7, HBD 3, PSA 142.27, QED 0.42
Compound (SMILES): Cl.O=S(=O)(c1ccc2cc[nH]c2c1)N1CCC[C@@H]1CCN1CCC(Oc2ccc(Cl)cc2)CC1
InChIKey: YLOCZVSUCUQNNK-ZMBIFBSDSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity towards 5-hydroxytryptamine 5A receptor
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 488.05, ALogP 4.91, HBA 4, HBD 1, PSA 65.64, QED 0.51
Compound (SMILES): Cl.c1ccc(CCN2CCN(c3cccc4c3OCCO4)CC2)cc1
InChIKey: JUIIBEXEVBDMAV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to displace [3H]2-(di-N-propylamino)-8-hydroxy-tetralin from 5-hydroxytryptamine 1A (5-HT1A) receptor in rat frontal cortex homogenates
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 324.42, ALogP 2.82, HBA 4, HBD 0, PSA 24.94, QED 0.86
Compound (SMILES): Cc1ccccc1C1C/C(=N\N=C(N)N)c2c(C)c[nH]c2C1.Cl.Cl
InChIKey: IAQDFIMTPVPJPT-SMHPQPFFSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: In vitro inhibition of acid induced swelling in rat platelets by 50% as a measure of NHE-1 inhibition
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 295.39, ALogP 2.34, HBA 2, HBD 3, PSA 92.55, QED 0.45
Compound (SMILES): CCC/N=C(\N)n1cccn1.Cl
InChIKey: SMTGBEIHRBSAIR-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition against neuronal Nitric Oxide Synthase(nNOS)
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 152.2, ALogP 0.46, HBA 3, HBD 1, PSA 56.2, QED 0.49
Compound (SMILES): CC(C)c1cccc2c1C(=O)C(COC(=O)c1c(Cl)ccc(S(=O)(=O)N(C)CCN(C)C)c1Cl)S2(=O)=O.Cl
InChIKey: HWGUTEMBMQZAAW-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition constant of human leukocyte elastase.
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 591.54, ALogP 3.49, HBA 8, HBD 0, PSA 118.13, QED 0.41
Compound (SMILES): CCC1(OC(=O)CN)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(N)cccc3nc2-1.Cl
InChIKey: KNBPEESJGVPSHT-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 420.43, ALogP 1.17, HBA 9, HBD 2, PSA 139.53, QED 0.37
Compound (SMILES): Cl.O=C(Nc1ccc(C(=O)N2C[C@H]3CSCCN3Cc3ccccc32)c(Cl)c1)c1ccccc1-c1ccccc1
InChIKey: JTGGAFQKSNSCJZ-UQIIZPHYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of [3H]AVP binding to recombinant human vasopressin V1a receptor
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 554.12, ALogP 6.84, HBA 4, HBD 1, PSA 52.65, QED 0.3
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOCC)c1)C(C)C.Cl
InChIKey: IKTGLHYXRASBSS-XYUKMIKUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 494.72, ALogP 4.34, HBA 6, HBD 3, PSA 103.04, QED 0.25
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCO)c1)C(C)C.Cl
InChIKey: KOWUZRLVBSTVII-HBEUCGSTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 466.66, ALogP 3.29, HBA 6, HBD 4, PSA 114.04, QED 0.26
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCOCCOC)c1)C(C)C.Cl
InChIKey: HHDNGKQNGNOEBF-XYUKMIKUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 510.72, ALogP 3.57, HBA 7, HBD 3, PSA 112.27, QED 0.23
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NC[C@@H](C)C(N)=O)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: VWJXFBSKJOCKEN-AXJOLAQLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 537.74, ALogP 2.9, HBA 7, HBD 4, PSA 146.13, QED 0.2
Compound (SMILES): CNC(=O)[C@@H](C)CNC(=O)[C@@H](C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C)C(C)C.Cl
InChIKey: CMGGQCFXWKXGFM-OJFAKLSHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 551.77, ALogP 3.16, HBA 7, HBD 4, PSA 132.14, QED 0.19
Compound (SMILES): CNC(=O)[C@H](C)CNC(=O)[C@@H](C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C)C(C)C.Cl
InChIKey: CMGGQCFXWKXGFM-PWHPRNDVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 551.77, ALogP 3.16, HBA 7, HBD 4, PSA 132.14, QED 0.19
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCO)C(C)C)ccc1OC.Cl
InChIKey: VKAJDPXDBNQNRO-HBEUCGSTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 482.66, ALogP 2.53, HBA 7, HBD 4, PSA 123.27, QED 0.24
Compound (SMILES): COCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C.Cl
InChIKey: DEBJFEQFCUMPRW-QFUPZHBKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 496.69, ALogP 3.18, HBA 7, HBD 3, PSA 112.27, QED 0.25
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: BSJUIBZAXCXFMZ-NATPOTRJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 551.77, ALogP 3.29, HBA 7, HBD 4, PSA 146.13, QED 0.19
Compound (SMILES): CCCCN1C(=O)C(CC(C)(C)O)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl
InChIKey: OIYWCNRUVCHRTL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1-alpha from human CCR5 expressed in CHO cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 493.65, ALogP 4.1, HBA 5, HBD 2, PSA 82.11, QED 0.55
Compound (SMILES): CN(C)CCC(=O)c1ccc(S(C)(=O)=O)cc1.Cl
InChIKey: FQMULQPLJOBKKU-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human GR
Measurement: IC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 255.34, ALogP 1.22, HBA 4, HBD 0, PSA 54.45, QED 0.74
Compound (SMILES): COc1ccc(N2Cc3c(c4ccccc4n3C)C2=O)cc1OCCN1CCCCC1.Cl
InChIKey: KSFGFOKVWCNJRU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in HEK293 cells
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 419.53, ALogP 4.21, HBA 5, HBD 0, PSA 46.94, QED 0.6
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CC[C@@H](N(C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1.Cl
InChIKey: BDOTVQIWRKJMIG-GJFSDDNBSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of human Lyn kinase expressed in Sf9 cells
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 576.63, ALogP 5.39, HBA 8, HBD 2, PSA 99.17, QED 0.29
Compound (SMILES): CCCCN1C(=O)[C@@H](CC(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl
InChIKey: UXAMBBJHHKLTIB-UFTMZEDQSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1-alpha from human CCR5 expressed in CHO cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 477.65, ALogP 4.99, HBA 4, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): CCCCN1C(=O)[C@@H]([C@H](O)C(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl
InChIKey: MNIKGZYFLQZIHV-JUJAXGASSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1-alpha from human CCR5 expressed in CHO cells
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 493.65, ALogP 3.96, HBA 5, HBD 2, PSA 82.11, QED 0.55
Compound (SMILES): CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.Cl
InChIKey: RIULCFSTKRDHBX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 407.51, ALogP 4.95, HBA 4, HBD 0, PSA 9.72, QED 0.71
Compound (SMILES): CCCCN1C(=O)[C@@H]([C@@H](O)C(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl
InChIKey: MNIKGZYFLQZIHV-QGLFPKSOSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1-alpha from human CCR5 expressed in CHO cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 493.65, ALogP 3.96, HBA 5, HBD 2, PSA 82.11, QED 0.55
Compound (SMILES): CCCCN1C(=O)[C@H]([C@H](O)C(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl
InChIKey: MNIKGZYFLQZIHV-ZDGKEXRSSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1-alpha from human CCR5 expressed in CHO cells
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 493.65, ALogP 3.96, HBA 5, HBD 2, PSA 82.11, QED 0.55
Compound (SMILES): CN(C)CCC(=O)c1ccc(Cl)c(Cl)c1.Cl
InChIKey: PRRKQCKNKRZOPV-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human GR
Measurement: IC50 = 64800 nM (pChEMBL 4.190000057220459)
Descriptors: MW 246.14, ALogP 3.13, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl
InChIKey: AOOTYIRLUTVCBQ-PQQSRXGVSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1-alpha from human CCR5 expressed in CHO cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 533.71, ALogP 4.88, HBA 5, HBD 2, PSA 82.11, QED 0.48
Compound (SMILES): Cc1ccc(NC(O)c2ccc(CN3CC(N(C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1.Cl
InChIKey: JRLLRORZWRCSHI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of human Lyn kinase expressed in Sf9 cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 564.62, ALogP 4.85, HBA 9, HBD 3, PSA 102.33, QED 0.25
Compound (SMILES): Cc1ccc(C(=O)N2CCN(c3ccc(OCCCN4CCCCC4)cc3)C(=O)C2)cc1.Cl
InChIKey: QBEYTQZMQMRCRI-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 435.57, ALogP 3.74, HBA 4, HBD 0, PSA 53.09, QED 0.62
Compound (SMILES): CC(C)(C)C(=O)N1CCN(c2ccc(OCCCN3CCCCC3)cc2)C(=O)C1.Cl
InChIKey: UDGQQGZVMXRRQI-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization
Measurement: Ki < 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 401.55, ALogP 3.16, HBA 4, HBD 0, PSA 53.09, QED 0.69