lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3cccc(OC)c3)nc21
InChIKey: BJAUUCPOEAUGFQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 wild type Reverse transcriptase (RT)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 360.42, ALogP 3.9, HBA 5, HBD 0, PSA 58.56, QED 0.71
Compound (SMILES): COc1cc2nc(N(C)CCCCCCN(C)C(=O)c3ccc(CN(C)C)o3)nc(N)c2cc1OC
InChIKey: JKIFRDSLFUNBDL-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonism of the norepinephrine induced contraction of rat isolated prostatic vas deferens.
Measurement: Kd = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 498.63, ALogP 3.65, HBA 9, HBD 1, PSA 110.19, QED 0.35
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(/C=C/C(N)=O)nc21
InChIKey: LPBPIIFMCWSBRD-VQHVLOKHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 wild type Reverse transcriptase (RT)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 323.36, ALogP 1.72, HBA 5, HBD 1, PSA 92.42, QED 0.87
Compound (SMILES): CCC1=C(C(N)=O)C(c2ccc(F)cc2F)N(C(=O)N2CCC(N3CCC(C(=O)OC)(c4ccccc4)CC3)CC2)C(=O)N1
InChIKey: KKSBBZJXYCLTSE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against alpha-1A adrenergic receptor of human liver microsomes
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 609.67, ALogP 3.97, HBA 6, HBD 2, PSA 125.28, QED 0.48
Compound (SMILES): COC(=O)C1=C(C)N=C(C)N(CCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc(F)c(F)c1
InChIKey: XQPITIPYGHBCQW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity against Alpha-1A adrenergic receptor (recombinant human receptor) using [3H]prazosin.
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 553.65, ALogP 5.17, HBA 7, HBD 0, PSA 71.44, QED 0.32
Compound (SMILES): CCCCCCCOc1ccccc1OC(C)=O
InChIKey: WJQDWXVDZZXKEO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration in DMSO with purified human Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 250.34, ALogP 3.96, HBA 3, HBD 0, PSA 35.53, QED 0.4
Compound (SMILES): CC#CCSc1ccccc1OC(C)=O
InChIKey: IQRFDMXVSVKPHV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration in DMSO with purified human Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 220.29, ALogP 2.73, HBA 3, HBD 0, PSA 26.3, QED 0.34
Compound (SMILES): CCCCC#CC(C)Sc1ccccc1OC(C)=O
InChIKey: AGMWTTAFEAXDFC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration in DMSO with purified human Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 276.4, ALogP 4.29, HBA 3, HBD 0, PSA 26.3, QED 0.26
Compound (SMILES): CN1C(=O)c2cccnc2N(C2CC2)c2nc(Br)ccc21
InChIKey: OSCVHOFAXPMNHC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 wild type Reverse transcriptase (RT)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 345.2, ALogP 3.13, HBA 4, HBD 0, PSA 49.33, QED 0.75
Compound (SMILES): CCCCc1ncnc(O)c1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: NKLPSTFCHFXHGB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Binding affinity towards Angiotensin II type 2 receptor in bovine cerebellar cortical membranes; Inactive
Measurement: Ki > 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 362.43, ALogP 4.48, HBA 4, HBD 2, PSA 83.31, QED 0.65
Compound (SMILES): CCCCSc1ccccc1OC(C)=O
InChIKey: VEAHJCVQAWKJGU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration in DMSO with purified human Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 224.32, ALogP 3.5, HBA 3, HBD 0, PSA 26.3, QED 0.33
Compound (SMILES): CN(C)CC1C2CCC(CC2)C1c1ccc(Cl)c(Cl)c1
InChIKey: JOQQHMGSIKNGAF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory potency against dopamine (DA) transporter using [3H]WIN-35428 (WIN-) binding assay.
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 312.28, ALogP 5.07, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): Cc1c(C)c(-n2cccc2)c(C)c(C)c1NCc1cnc2nc(N)nc(N)c2c1C
InChIKey: ODRLNFBWPJLHHF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Dihydrofolate Reductase of Pneumocystis carinii.
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 401.52, ALogP 4.13, HBA 7, HBD 3, PSA 107.67, QED 0.47
Compound (SMILES): COc1cc(-n2cccc2)c(OC)cc1NCc1cnc2nc(N)nc(N)c2c1C
InChIKey: MEMOEPDTNVWCFC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Dihydrofolate Reductase of Pneumocystis carinii.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 405.46, ALogP 2.92, HBA 9, HBD 3, PSA 126.13, QED 0.45
Compound (SMILES): C#Cc1ccc2c(n1)N(CC)c1ncccc1C(=O)N2C
InChIKey: NUPNETPGMWUZFL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 wild type Reverse transcriptase (RT)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 278.31, ALogP 2.21, HBA 4, HBD 0, PSA 49.33, QED 0.75
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(/C=C/C(=O)OC)nc21
InChIKey: RXPJAHIBFMUCKQ-CSKARUKUSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 wild type Reverse transcriptase (RT)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 338.37, ALogP 2.41, HBA 6, HBD 0, PSA 75.63, QED 0.63
Compound (SMILES): CCN1c2ncccc2C(=O)Nc2c(C)cc(C(C)(C)C)nc21
InChIKey: MKTCEDOGXISEOD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 wild type Reverse transcriptase (RT)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 310.4, ALogP 3.81, HBA 4, HBD 1, PSA 58.12, QED 0.87
Compound (SMILES): CC(C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H]1CCCN1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(C)C
InChIKey: WBKXFCQNCMHOTH-PRALLKGPSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition constant of compound measured toward human leukocyte elastase (HLE) at pH 8 and 25 degree C.
Measurement: Ki = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 688.83, ALogP -0.02, HBA 9, HBD 7, PSA 216.17, QED 0.12
Compound (SMILES): C#CCSc1ccccc1OC(C)=O
InChIKey: YTBLECXKSMVWCS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration in DMSO with purified human Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 206.27, ALogP 2.34, HBA 3, HBD 0, PSA 26.3, QED 0.33
Compound (SMILES): CCN1c2ncccc2C(=O)Nc2c(C=O)cc(-c3cccc(OC)c3)nc21
InChIKey: VUNUSYZETCBSHP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for inhibition of WT HIV type I reverse transcriptase.
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 374.4, ALogP 3.69, HBA 6, HBD 1, PSA 84.42, QED 0.7
Compound (SMILES): O=C1NCCN1CCN1CCC(n2cc(-c3ccc(F)cc3)c3ccc(Cl)cc32)CC1
InChIKey: IXWMONQJSSRIPH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from Dopamine receptor D2 rat striatal membranes
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 440.95, ALogP 4.76, HBA 3, HBD 1, PSA 40.51, QED 0.62
Compound (SMILES): CCNC(=O)OCCCCC=C(c1cc(Cl)c(OC)c(C(=O)OC)c1)c1cc(Cl)c(OC)c(C(=O)OC)c1
InChIKey: RWJOMNAWFJRJBM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Reverse transcriptase using poly-(rc)-oligo(dg) as the template primer.
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 568.45, ALogP 5.93, HBA 8, HBD 1, PSA 109.39, QED 0.19
Compound (SMILES): COc1ccc(C(=O)N2CCCC(c3ccccc3)=N2)cc1
InChIKey: VZENNTIMTHUAKA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against Progesterone receptor in human TE85 osteosarcoma cells was determined using (Z)-[125I]-17-alpha-(2-iodovinyl)-19-nor-testosterone as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 294.35, ALogP 3.34, HBA 3, HBD 0, PSA 41.9, QED 0.87
Compound (SMILES): Cc1ccc(C(=O)N2CCCC(c3ccccc3)=N2)cc1
InChIKey: LBVZDXOTAWYART-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against Progesterone receptor in human TE85 osteosarcoma cells was determined using (Z)-[125I]-17-alpha-(2-iodovinyl)-19-nor-testosterone as radioligand
Measurement: IC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 278.36, ALogP 3.64, HBA 2, HBD 0, PSA 32.67, QED 0.83
Compound (SMILES): O=C(c1ccccc1)N1CCCC(c2ccccc2)=N1
InChIKey: BKLSOMLMQKYOSK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against Progesterone receptor in human TE85 osteosarcoma cells was determined using (Z)-[125I]-17-alpha-(2-iodovinyl)-19-nor-testosterone as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 264.33, ALogP 3.33, HBA 2, HBD 0, PSA 32.67, QED 0.82
Compound (SMILES): O=C(c1cccc(Cl)c1)N1CCCC(c2ccccc2)=N1
InChIKey: FOYSFPHDGNNYMU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against Progesterone receptor in human TE85 osteosarcoma cells was determined using (Z)-[125I]-17-alpha-(2-iodovinyl)-19-nor-testosterone as radioligand
Measurement: IC50 = 70.6 nM (pChEMBL 7.150000095367432)
Descriptors: MW 298.77, ALogP 3.98, HBA 2, HBD 0, PSA 32.67, QED 0.83
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCCC(c2ccccc2)=N1
InChIKey: KQRKOTJZLVLZJI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against Progesterone receptor in human TE85 osteosarcoma cells was determined using (Z)-[125I]-17-alpha-(2-iodovinyl)-19-nor-testosterone as radioligand
Measurement: IC50 = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 298.77, ALogP 3.98, HBA 2, HBD 0, PSA 32.67, QED 0.83
Compound (SMILES): Cc1cccc2c1c(-c1ccc(F)cc1)cn2C1CCN(CCN2CCNC2=O)CC1
InChIKey: UFCWWRYYWMLFPE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from Dopamine receptor D2 rat striatal membranes
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 420.53, ALogP 4.42, HBA 3, HBD 1, PSA 40.51, QED 0.66
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3ccn[nH]3)nc21
InChIKey: CQFOLJUUEGTZPA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 wild type Reverse transcriptase (RT)
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 320.36, ALogP 2.61, HBA 5, HBD 1, PSA 78.01, QED 0.79
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3ncc[nH]3)nc21
InChIKey: GTVNETJGGDDHJB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 wild type Reverse transcriptase (RT)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 320.36, ALogP 2.61, HBA 5, HBD 1, PSA 78.01, QED 0.79
Compound (SMILES): COc1ccc2c(ccn2Cc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: BNMADWNUQHXTNU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Dihydrofolate Reductase of Pneumocystis carinii.
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 334.38, ALogP 2.51, HBA 7, HBD 2, PSA 104.87, QED 0.6
Compound (SMILES): COc1cc2nc(N(C)CCCCCCN(C)C(=O)c3ccc(CCl)o3)nc(N)c2cc1OC
InChIKey: PFKANRGJRNXBLW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonism of the norepinephrine induced contraction of rat isolated prostatic vas deferens.
Measurement: Kd = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 490, ALogP 4.33, HBA 8, HBD 1, PSA 106.95, QED 0.3
Compound (SMILES): CC(=O)Oc1ccccc1SCCCCC#N
InChIKey: JIITYQYRCZVJHH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration in DMSO with purified human Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 249.33, ALogP 3.4, HBA 4, HBD 0, PSA 50.09, QED 0.34
Compound (SMILES): CC(=O)Oc1ccccc1SCCCCC(=O)O
InChIKey: LHKCNUYFTLSPGA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration in DMSO with purified human Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 268.33, ALogP 2.96, HBA 4, HBD 1, PSA 63.6, QED 0.36
Compound (SMILES): CCCCCCSc1ccccc1OC(C)=O
InChIKey: IIONGZARVQOSAZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration in DMSO with purified human Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 252.38, ALogP 4.28, HBA 3, HBD 0, PSA 26.3, QED 0.31
Compound (SMILES): C1=C(c2ccoc2)C2CCN1CC2
InChIKey: WCFNSNXDLBZFFK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity for muscarinic acetylcholine receptor M1 by measuring displacement of [3H]QNB from guinea pig cerebral cortex
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 175.23, ALogP 2.35, HBA 2, HBD 0, PSA 16.38, QED 0.65
Compound (SMILES): COc1ccccc1C1(O)CN2CCC1CC2
InChIKey: BDNLTWLFUUNXAT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity for muscarinic acetylcholine receptor M1 by measuring displacement of [3H]QNB from guinea pig cerebral cortex
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 233.31, ALogP 1.61, HBA 3, HBD 1, PSA 32.7, QED 0.84
Compound (SMILES): COc1cc2nc(N(C)CCCCCCN(C)C(=O)c3cccc(CN(C)C)c3)nc(N)c2cc1OC
InChIKey: JSMDVVKGKQQXSH-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonism of the norepinephrine induced contraction of rat isolated prostatic vas deferens.
Measurement: Kd = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 508.67, ALogP 4.06, HBA 8, HBD 1, PSA 97.05, QED 0.35
Compound (SMILES): COc1cc2nc(N(C)CCCCCCN(C)C(=O)c3ccc(CN(C)C)cc3)nc(N)c2cc1OC
InChIKey: YOZQWOACJYQHRK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonism of the norepinephrine induced contraction of rat isolated prostatic vas deferens.
Measurement: Kd = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 508.67, ALogP 4.06, HBA 8, HBD 1, PSA 97.05, QED 0.35
Compound (SMILES): CCc1cc(C)c2c(n1)N(CC)c1ncccc1C(=O)N2
InChIKey: DUDOPGVSTUICEO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 wild type Reverse transcriptase (RT)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 282.35, ALogP 3.07, HBA 4, HBD 1, PSA 58.12, QED 0.92
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3cnc[nH]3)nc21
InChIKey: JPFVXRPCXMSPKU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 wild type Reverse transcriptase (RT)
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 320.36, ALogP 2.61, HBA 5, HBD 1, PSA 78.01, QED 0.79
Compound (SMILES): COc1cc2nc(N(C)CCCCCCN(C)C(=O)c3ccccc3CCl)nc(N)c2cc1OC
InChIKey: FPMVZQFETOYUKV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonism of the norepinephrine induced contraction of rat isolated prostatic vas deferens.
Measurement: Kd = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 500.04, ALogP 4.74, HBA 7, HBD 1, PSA 93.81, QED 0.28
Compound (SMILES): CC(C)Cc1nc2ccccc2c(=O)o1
InChIKey: XOUWWFRIWFBPGA-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 203.24, ALogP 2.39, HBA 3, HBD 0, PSA 43.1, QED 0.75
Compound (SMILES): O=C1Nc2c(COCc3ccccc3)ccnc2N(C2CC2)c2ncccc21
InChIKey: QNNJBKMUOFJXHX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for inhibition of WT HIV type I reverse transcriptase.
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 372.43, ALogP 4.06, HBA 5, HBD 1, PSA 67.35, QED 0.73
Compound (SMILES): OC1(c2csc3ccccc23)CN2CCC1CC2
InChIKey: RMBLJEWEJPRIKX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity for muscarinic acetylcholine receptor M1 by measuring displacement of [3H]QNB from guinea pig cerebral cortex
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 259.37, ALogP 2.81, HBA 3, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): OC1(c2nc3ccccc3s2)CN2CCC1CC2
InChIKey: MNNMIAWYEPVZPY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity for muscarinic acetylcholine receptor M1 by measuring displacement of [3H]QNB from guinea pig cerebral cortex
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 260.36, ALogP 2.21, HBA 4, HBD 1, PSA 36.36, QED 0.85
Compound (SMILES): OC1(c2nc3ccccc3o2)CN2CCC1CC2
InChIKey: PHIWWVQJDXZJTI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity for muscarinic acetylcholine receptor M1 by measuring displacement of [3H]QNB from guinea pig cerebral cortex
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 244.29, ALogP 1.74, HBA 4, HBD 1, PSA 49.5, QED 0.83
Compound (SMILES): OC1(c2cccnc2)CN2CCC1CC2
InChIKey: APILBXBLRXLWNS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity for muscarinic acetylcholine receptor M1 by measuring displacement of [3H]QNB from guinea pig cerebral cortex
Measurement: Ki = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 204.27, ALogP 0.99, HBA 3, HBD 1, PSA 36.36, QED 0.74
Compound (SMILES): OC1(c2ccccn2)CN2CCC1CC2
InChIKey: FHOSTDOWRPDWLG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity for muscarinic acetylcholine receptor M1 by measuring displacement of [3H]QNB from guinea pig cerebral cortex
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 204.27, ALogP 0.99, HBA 3, HBD 1, PSA 36.36, QED 0.74
Compound (SMILES): COc1cc2nc(N(C)CCCCCCN(C)C(=O)c3cccc(CN4CCSC4)c3)nc(N)c2cc1OC
InChIKey: VCMNAOAODHZBHW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonism of the norepinephrine induced contraction of rat isolated prostatic vas deferens.
Measurement: Kd = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 552.75, ALogP 4.5, HBA 9, HBD 1, PSA 97.05, QED 0.31
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3ccccn3)nc21
InChIKey: OPZYOXDFGXITFX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 wild type Reverse transcriptase (RT)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 331.38, ALogP 3.29, HBA 5, HBD 0, PSA 62.22, QED 0.72
Compound (SMILES): CCN1c2ncccc2C(=O)Nc2c(C)cc(C)nc21
InChIKey: UDDMNBYVRLYNKY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 wild type Reverse transcriptase (RT)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 268.32, ALogP 2.82, HBA 4, HBD 1, PSA 58.12, QED 0.86
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3ccc(N)cc3)nc21
InChIKey: GKIQGOMXKXQVSO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 wild type Reverse transcriptase (RT)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 345.41, ALogP 3.47, HBA 5, HBD 1, PSA 75.35, QED 0.72
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3ccc(O)cc3)nc21
InChIKey: AYCCBDPQSLELEH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 wild type Reverse transcriptase (RT)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 346.39, ALogP 3.6, HBA 5, HBD 1, PSA 69.56, QED 0.77
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3ccc(OC)cc3)nc21
InChIKey: CQASHNCGZRXAQT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 wild type Reverse transcriptase (RT)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 360.42, ALogP 3.9, HBA 5, HBD 0, PSA 58.56, QED 0.71
Compound (SMILES): Cc1ccc2c(c1)c(-c1ccc(F)cc1)cn2C1CCN(CCNC(=O)N(C)C)CC1
InChIKey: BYYHVUKATBOAAS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from Dopamine receptor D2 rat striatal membranes
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 422.55, ALogP 4.66, HBA 3, HBD 1, PSA 40.51, QED 0.65
Compound (SMILES): O=C(CCCCNC(=O)OCc1ccccc1)OCN1C(=O)c2ccccc2S1(=O)=O
InChIKey: YPSXMLHFZYLLMR-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity was measured against human leukocyte elastase.
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 446.48, ALogP 2.43, HBA 7, HBD 1, PSA 119.08, QED 0.46
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCCC(c2ccc(Cl)cc2)=N1
InChIKey: AXGUMIPANVDHSE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against Progesterone receptor in human TE85 osteosarcoma cells was determined using (Z)-[125I]-17-alpha-(2-iodovinyl)-19-nor-testosterone as radioligand
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 367.66, ALogP 5.29, HBA 2, HBD 0, PSA 32.67, QED 0.71
Compound (SMILES): C1=C(c2ccc[se]2)C2CCN1CC2
InChIKey: CSFZKHHTENQXJK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity for muscarinic acetylcholine receptor M1 by measuring displacement of [3H]QNB from guinea pig cerebral cortex
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 238.19
Compound (SMILES): CN1Cc2cc(C(=O)N3CCC(C4CCNCC4)CC3)ccc2NC(CC(=O)O)C1=O
InChIKey: PYZOVVQJTLOHDG-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of binding to purified integrin alphaIIb-beta3 of human platelets
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 428.53, ALogP 1.77, HBA 5, HBD 3, PSA 101.98, QED 0.68
Compound (SMILES): C=CCOCc1ccnc2c1NC(=O)c1cccnc1N2C1CC1
InChIKey: WIFLXEJTDWCVIH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for inhibition of WT HIV type I reverse transcriptase.
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 322.37, ALogP 3.05, HBA 5, HBD 1, PSA 67.35, QED 0.68
Compound (SMILES): O=C1Nc2c(COc3ccccc3Cl)ccnc2N(C2CC2)c2ncccc21
InChIKey: BWGVLNTWNOZOPX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for inhibition of WT HIV type I reverse transcriptase.
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 392.85, ALogP 4.58, HBA 5, HBD 1, PSA 67.35, QED 0.7
Compound (SMILES): COc1ccc(OCc2ccnc3c2NC(=O)c2cccnc2N3C2CC2)cc1
InChIKey: GMMUQIXBLFIMTE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for inhibition of WT HIV type I reverse transcriptase.
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 388.43, ALogP 3.93, HBA 6, HBD 1, PSA 76.58, QED 0.71
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccccc2)c(OC)c1
InChIKey: WIVAGKMXNMVMFC-PKNBQFBNSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 268.31, ALogP 3.6, HBA 3, HBD 0, PSA 35.53, QED 0.61
Compound (SMILES): Cc1ccc2c(C3CCN(CCN4CCN(C(C)C)C4=O)CC3)cn(-c3ccccc3F)c2c1
InChIKey: YVFUGTZUCVMFPR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiperone from Dopamine receptor D2 from rat striatal membranes
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 462.61, ALogP 5.4, HBA 3, HBD 0, PSA 31.72, QED 0.49
Compound (SMILES): Cc1ccc2c(C3CCN(CCN4CCN(C(C)C)C4=O)CC3)cn(-c3ccccc3)c2c1
InChIKey: NVDGVHLBFYZKSO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiperone from Dopamine receptor D2 from rat striatal membranes
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 444.62, ALogP 5.26, HBA 3, HBD 0, PSA 31.72, QED 0.52
Compound (SMILES): Cc1ccc2c(C3CCN(CCN4CCN(C(C)C)C4=O)CC3)cn(-c3ccc(Cl)cc3)c2c1
InChIKey: QMJKMWYSEUGRLA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiperone from Dopamine receptor D2 from rat striatal membranes
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 479.07, ALogP 5.92, HBA 3, HBD 0, PSA 31.72, QED 0.44
Compound (SMILES): CC(C)c1ccc2c(C3CCN(CCN4CCNC4=O)CC3)cn(-c3ccc(F)cc3)c2c1
InChIKey: ZQUAUCQTMBQTQA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiperone from Dopamine receptor D2 from rat striatal membranes
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 448.59, ALogP 5.1, HBA 3, HBD 1, PSA 40.51, QED 0.57
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3cccc(N)c3)nc21
InChIKey: KWWWAPRSFOPABI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 wild type Reverse transcriptase (RT)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 345.41, ALogP 3.47, HBA 5, HBD 1, PSA 75.35, QED 0.72
Compound (SMILES): Cc1ccc2c(c1)c(-c1ccc(F)cc1)c(C)n2C1CCN(C)CC1
InChIKey: JHXVZNYMJMMPEI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from Dopamine receptor D2 rat striatal membranes
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 336.45, ALogP 5.33, HBA 2, HBD 0, PSA 8.17, QED 0.61
Compound (SMILES): C[N+](C)(C)CCC(=O)Nc1cccc2c1C(=O)c1c(NC(=O)CC[N+](C)(C)C)cccc1C2=O.[I-].[I-]
InChIKey: MOWDYWBZOKZQJH-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity of telomerase was measured using the TRAP assay.
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 466.58, ALogP 2.53, HBA 4, HBD 2, PSA 92.34, QED 0.5
Compound (SMILES): COc1ccc([C@H]2CCN3C(=O)NC[C@H]23)cc1OC1CCCC1
InChIKey: CXPNXCHISHWKQD-HUUCEWRRSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human Phosphodiesterase 4B
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 316.4, ALogP 2.9, HBA 3, HBD 1, PSA 50.8, QED 0.93
Compound (SMILES): COc1ccc([C@H]2CCN3C(=O)CC[C@H]23)cc1OC1CCCC1
InChIKey: PENUWCJNZWDLCW-HZPDHXFCSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human Phosphodiesterase 4B
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 315.41, ALogP 3.49, HBA 3, HBD 0, PSA 38.77, QED 0.85
Compound (SMILES): CN(CCCC1CCNCC1)C(=O)c1ccc2c(c1)CN(CCc1ccccc1)C(=O)C(CC(=O)O)N2
InChIKey: UHHDYMXTEYGGTM-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of binding to purified integrin alphaIIb-beta3 of human platelets
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 506.65, ALogP 3.38, HBA 5, HBD 3, PSA 101.98, QED 0.46
Compound (SMILES): CCCCCCCC#CCOCc1ccc(C(=O)O)cc1
InChIKey: JLUYKFFQXQXMKU-UHFFFAOYSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: P16469
Assay: Inhibitory activity against conversion of [1-14C]arachidonic acid to 12-HPETE and its reduction product 12-HETE by porcine leukocyte type 12-lipoxygenase
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 288.39, ALogP 4.27, HBA 2, HBD 1, PSA 46.53, QED 0.55
Compound (SMILES): CCCCCCCCCCC#CCOCc1ccc(CC(=O)O)cc1
InChIKey: IEOJDJKIBSTJPY-UHFFFAOYSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: P16469
Assay: Inhibitory activity against conversion of [1-14C]arachidonic acid to 12-HPETE and its reduction product 12-HETE by porcine leukocyte type 12-lipoxygenase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 344.5, ALogP 5.36, HBA 2, HBD 1, PSA 46.53, QED 0.39
Compound (SMILES): O=C1NCCN1CCN1CCC(n2cc(-c3ccc(F)cc3)c3cc(C(F)(F)F)ccc32)CC1
InChIKey: PNJBDZLOVISXIH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from Dopamine receptor D2 rat striatal membranes
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 474.5, ALogP 5.13, HBA 3, HBD 1, PSA 40.51, QED 0.52
Compound (SMILES): Cc1ccc2c(c1)c(-c1ccc(F)cc1)cn2C1CCN(CCN2CCNC2=O)CC1
InChIKey: LZSPHUKWGNMGSE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from Dopamine receptor D2 rat striatal membranes
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 420.53, ALogP 4.42, HBA 3, HBD 1, PSA 40.51, QED 0.66
Compound (SMILES): O=C1NCCN1CCN1CCC(n2cc(-c3ccc(F)cc3)c3cc(Cl)ccc32)CC1
InChIKey: NPMRTXFAPRHTBW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from Dopamine receptor D2 rat striatal membranes
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 440.95, ALogP 4.76, HBA 3, HBD 1, PSA 40.51, QED 0.62
Compound (SMILES): C=Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1
InChIKey: BFWCEJAASWLOBX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for inhibition of WT HIV type I reverse transcriptase.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 278.31, ALogP 2.99, HBA 4, HBD 1, PSA 58.12, QED 0.92
Compound (SMILES): Cc1ccc(Cc2ccnc3c2NC(=O)c2cccnc2N3C2CC2)c(O)c1
InChIKey: ZBRYMJQGTZVHEN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for inhibition of WT HIV type I reverse transcriptase.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 372.43, ALogP 3.95, HBA 5, HBD 2, PSA 78.35, QED 0.73
Compound (SMILES): Nc1nc2c(c(=O)n(CC3CC3)c(=O)n2CC2CC2)n1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: YAZXYHMZIMSXGE-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Concentration required to inhibit 50% activity of phosphodiesterase VA isoenzyme at 100 uM
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 460.47, ALogP 0.91, HBA 11, HBD 1, PSA 165.12, QED 0.4
Compound (SMILES): C[N+]12CCC(CC1)C(C1Cc3ccccc3O1)C2
InChIKey: NVLQLYXINYEGFX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity for muscarinic acetylcholine receptor M1 by measuring displacement of [3H]QNB from guinea pig cerebral cortex
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 244.36, ALogP 2.48, HBA 1, HBD 0, PSA 9.23, QED 0.69
Compound (SMILES): CCOC(=O)c1cnc2c(cnn2C)c1NCCc1ccccc1
InChIKey: FZQUOIKUYLZAAV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity at bovine Adenosine A1 receptor.
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 324.38, ALogP 2.8, HBA 6, HBD 1, PSA 69.04, QED 0.71
Compound (SMILES): C/C(=C\COP(=O)(O)OP(=O)(O)O)CO
InChIKey: MDSIZRKJVDMQOQ-GORDUTHDSA-N
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Activation of BTN3A1 in human Vgamma9Vdelta2 T cells assessed as induction of interleukin 2 stimulated cell proliferation treated for 72 hrs measured on day 11 post last treatment by flow cytometry
Measurement: EC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 262.09, ALogP 0.15, HBA 5, HBD 4, PSA 133.52, QED 0.39
Compound (SMILES): C[N+]1(CCC(=O)Nc2cccc3c2C(=O)c2c(NC(=O)CC[N+]4(C)CCCC4)cccc2C3=O)CCCC1.[I-].[I-]
InChIKey: SAHVGJKUTZLENU-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity of telomerase was measured using the TRAP assay.
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 518.66, ALogP 3.6, HBA 4, HBD 2, PSA 92.34, QED 0.45
Compound (SMILES): COc1cc2nc(N(C)CCCCCCN(C)C(=O)c3cccc(CN)c3)nc(N)c2cc1OC
InChIKey: NKJBCMUSAUNZIV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonism of the norepinephrine induced contraction of rat isolated prostatic vas deferens.
Measurement: Kd = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 480.61, ALogP 3.46, HBA 8, HBD 2, PSA 119.83, QED 0.38
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)n2c(N)nc3c2c(=O)n(CC2CC2)c(=O)n3CC2CC2)c1
InChIKey: GOIUEKLXOWTBHN-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Concentration required to inhibit 50% activity of phosphodiesterase VA isoenzyme at 100 uM
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 475.53, ALogP 1.02, HBA 11, HBD 1, PSA 140.44, QED 0.51
Compound (SMILES): C[N+]1(CCC(=O)Nc2ccc(NC(=O)CC[N+]3(C)CCCC3)c3c2C(=O)c2ccccc2C3=O)CCCC1.[I-].[I-]
InChIKey: GDBQIVKNUHNKIA-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity of telomerase was measured using the TRAP assay.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 518.66, ALogP 3.6, HBA 4, HBD 2, PSA 92.34, QED 0.45
Compound (SMILES): O=C(CCN1CCOCC1)Nc1cccc2c1C(=O)c1cccc(NC(=O)CCN3CCOCC3)c1C2=O
InChIKey: XCXJDSJBAFIETK-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity of telomerase was measured using the TRAP assay.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 520.59, ALogP 1.78, HBA 8, HBD 2, PSA 117.28, QED 0.46
Compound (SMILES): CC(C)(C)NC(=O)[C@H]1CCC2C3CC=C4C=C([PH](=O)O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: KJKOZLCYQNBBEX-KWJNIKROSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of type-1 human steroid 5-alpha-reductase
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 419.55, ALogP 5.44, HBA 2, HBD 2, PSA 66.4, QED 0.59
Compound (SMILES): COc1cc2c(c(OC)c1)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: VSALTLNPKJOGHE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibitory activity against acetylcholinesterase
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 379.5, ALogP 4.36, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): COc1cccc2c1CC(CC1CCN(Cc3ccccc3)CC1)C2=O
InChIKey: KUSSCVJBDDYTOG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibitory activity against acetylcholinesterase
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 349.47, ALogP 4.35, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CCN(CC)c1ccc2nc3c4ccccc4c(=O)cc-3oc2c1
InChIKey: VOFUROIFQGPCGE-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 318.38, ALogP 4.29, HBA 4, HBD 0, PSA 46.34, QED 0.42
Compound (SMILES): Cc1ccc2c(C3CCN(CCNC(=O)N(C)C)CC3)cn(-c3ccc(F)cc3)c2c1
InChIKey: QEVSWQMOAUIMSD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiperone from Dopamine receptor D2 from rat striatal membranes
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 422.55, ALogP 4.53, HBA 3, HBD 1, PSA 40.51, QED 0.66
Compound (SMILES): CN(C)C(=O)NCCN1CCC(c2cn(-c3ccc(F)cc3)c3cc(Cl)ccc23)CC1
InChIKey: MPFZVQLLBTWGHH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiperone from Dopamine receptor D2 from rat striatal membranes
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 442.97, ALogP 4.87, HBA 3, HBD 1, PSA 40.51, QED 0.61
Compound (SMILES): CC(C)NC(=O)N(C)CCN1CCC(c2cn(-c3ccc(F)cc3)c3cc(Cl)ccc23)CC1
InChIKey: OOQIOHUDMXBFGA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiperone from Dopamine receptor D2 from rat striatal membranes
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 471.02, ALogP 5.65, HBA 3, HBD 1, PSA 40.51, QED 0.51
Compound (SMILES): Nc1nc2c(c(=O)n(CC3CC3)c(=O)n2CC2CC2)n1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: WZMRVRYIYDFSRH-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Concentration required to inhibit 50% activity of phosphodiesterase VA isoenzyme at 100 uM
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 483.47, ALogP 2.02, HBA 9, HBD 1, PSA 121.98, QED 0.57
Compound (SMILES): C[N+]1(CCC(=O)Nc2cccc3c2C(=O)c2c(NC(=O)CC[N+]4(C)CCOCC4)cccc2C3=O)CCOCC1.[I-].[I-]
InChIKey: AWMSVOWZANMZLP-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity of telomerase was measured using the TRAP assay.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 550.66, ALogP 2.07, HBA 6, HBD 2, PSA 110.8, QED 0.42
Compound (SMILES): C[N+]12CCC(CC1)C(c1cc3ccccc3o1)C2
InChIKey: PLVZRMUCFCYUKW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity for muscarinic acetylcholine receptor M1 by measuring displacement of [3H]QNB from guinea pig cerebral cortex
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 242.34, ALogP 3.39, HBA 1, HBD 0, PSA 13.14, QED 0.7
Compound (SMILES): C[N+]12C=C(c3cc4ccccc4o3)C(CC1)CC2
InChIKey: BJUQLFXRXSMDCM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity for muscarinic acetylcholine receptor M1 by measuring displacement of [3H]QNB from guinea pig cerebral cortex
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 240.33, ALogP 3.64, HBA 1, HBD 0, PSA 13.14, QED 0.69
Compound (SMILES): C[N+]12CCC(CC1)C(O)(c1cc3ccccc3o1)C2
InChIKey: IJBJMRWHZVNETN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity for muscarinic acetylcholine receptor M1 by measuring displacement of [3H]QNB from guinea pig cerebral cortex
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 258.34, ALogP 2.49, HBA 2, HBD 1, PSA 33.37, QED 0.8
Compound (SMILES): COc1ccc(-c2nc(N)c3c(C)c(C)n(C(C)c4ccccc4)c3n2)cc1
InChIKey: LSMFZOVDWLFPTR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity at bovine Adenosine A1 receptor.
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 372.47, ALogP 4.92, HBA 5, HBD 1, PSA 65.96, QED 0.55
Compound (SMILES): CCCCCCCCCCCCCCC#CCOCc1ccc(CCC(=O)O)cc1
InChIKey: HZMXXJOBPCMVNT-UHFFFAOYSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: P16469
Assay: Inhibitory activity against conversion of [1-14C]arachidonic acid to 12-HPETE and its reduction product 12-HETE by porcine leukocyte type 12-lipoxygenase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.63, ALogP 7.32, HBA 2, HBD 1, PSA 46.53, QED 0.2
Compound (SMILES): COc1ccc(OC)c2c1CC(CC1CCN(Cc3ccccc3)CC1)C2=O
InChIKey: BRORJAOLGOPAMR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibitory activity against acetylcholinesterase
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 379.5, ALogP 4.36, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): Nc1ccc(OCc2ccnc3c2NC(=O)c2cccnc2N3C2CC2)cc1
InChIKey: HMFISEFPXWCELJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for inhibition of WT HIV type I reverse transcriptase.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 373.42, ALogP 3.5, HBA 6, HBD 2, PSA 93.37, QED 0.68
Compound (SMILES): CC(C)(C)Oc1cc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)c(=O)o1
InChIKey: XTCVYOHPHOELRF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against Prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 68500 nM (pChEMBL 4.159999847412109)
Descriptors: MW 416.47, ALogP 4.69, HBA 5, HBD 0, PSA 73.58, QED 0.62
Compound (SMILES): C[N+](C)(C)CCC(=O)Nc1cccc2c1C(=O)c1cccc(NC(=O)CC[N+](C)(C)C)c1C2=O.[I-].[I-]
InChIKey: OZSIBFQMBDYIGQ-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity of telomerase was measured using the TRAP assay.
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 466.58, ALogP 2.53, HBA 4, HBD 2, PSA 92.34, QED 0.5
Compound (SMILES): O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: KRKNYBCHXYNGOX-UHFFFAOYSA-N
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: Q48255
Assay: Binding affinity for Helicobacter pylori DHQase 2
Measurement: Kd = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 192.12, ALogP -1.25, HBA 4, HBD 4, PSA 132.13, QED 0.43
Compound (SMILES): O=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCCC(c2ccccc2)=N1
InChIKey: DBLRWERIVACADQ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against Progesterone receptor in human TE85 osteosarcoma cells was determined using (Z)-[125I]-17-alpha-(2-iodovinyl)-19-nor-testosterone as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 369.27, ALogP 4.18, HBA 3, HBD 0, PSA 49.74, QED 0.81
Compound (SMILES): COc1cc2nc(N(C)CCCCCCN(C)C(=O)c3ccc(CN4CCSC4)cc3)nc(N)c2cc1OC
InChIKey: YFEUUISKXLCYAK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonism of the norepinephrine induced contraction of rat isolated prostatic vas deferens.
Measurement: Kd = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 552.75, ALogP 4.5, HBA 9, HBD 1, PSA 97.05, QED 0.31
Compound (SMILES): CC(=O)Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12
InChIKey: DACUJXBUANTBKE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase; Range 2 and 17 uM
Measurement: IC50 < 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 361.35, ALogP 1, HBA 6, HBD 4, PSA 158.07, QED 0.59
Compound (SMILES): Nc1cc(C(=O)O)c(O)c(S(=O)(=O)O)c1
InChIKey: MLPWLRUWQJVULT-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 233.2, ALogP -0.08, HBA 5, HBD 4, PSA 137.92, QED 0.32
Compound (SMILES): CC(=O)OC[C@@]1(c2ccccc2)CC1CN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIKey: OHPDVFPNOSPJJV-LYFVANKLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 binding towards Opioid receptor kappa 1 in guinea pig brain homogenates.
Measurement: Ki = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 419.57, ALogP 4.44, HBA 4, HBD 1, PSA 49.77, QED 0.73
Compound (SMILES): COc1cc2nc(N(C)CCCCCCN(C)C(=O)c3ccccc3CNCCCCCCN)nc(N)c2cc1OC
InChIKey: MGVLNZLBZKMKDD-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonism of the norepinephrine induced contraction of rat isolated prostatic vas deferens.
Measurement: Kd = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 579.79, ALogP 4.61, HBA 9, HBD 3, PSA 131.86, QED 0.17
Compound (SMILES): C/C=C/Nc1ccc2c(n1)N(CC)c1ncccc1C(=O)N2C
InChIKey: OUQGZOMCHGAJJF-ONNFQVAWSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 wild type Reverse transcriptase (RT)
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 309.37, ALogP 3.17, HBA 5, HBD 1, PSA 61.36, QED 0.94