lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1CC/N=C(\NC#N)Nc1nccs1
InChIKey: HCMKWAKBCQRZMQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV-1 Reverse transcriptase.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.38, ALogP 2.23, HBA 5, HBD 2, PSA 82.33, QED 0.38
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2c(C)c(=O)n(C)c(=O)n2C)CC1
InChIKey: HIHZDNKKIUQQSC-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity against Alpha-1D adrenergic receptor, from human clones.
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 401.51, ALogP 1.03, HBA 8, HBD 1, PSA 71.74, QED 0.7
Compound (SMILES): O=C(COCCCc1c[nH]cn1)c1ccccc1.O=C(O)/C=C\C(=O)O
InChIKey: XBBXNXBAFQNHMG-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity against rat histamine H3 receptor
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 244.29, ALogP 2.24, HBA 3, HBD 1, PSA 54.98, QED 0.6
Compound (SMILES): O=C(O)/C=C\C(=O)O.c1nc(COCCC2CCCCC2)c[nH]1
InChIKey: XJJANVYSDKSWJT-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity against rat histamine H3 receptor
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 208.3, ALogP 2.9, HBA 2, HBD 1, PSA 37.91, QED 0.76
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CCCOc2ccc3[nH]c4nc(O)nc-4cc3c2)CC1
InChIKey: FYTROBAKOHFNCC-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human platelet PDE by inhibiting cyclic Guanosine monophosphate (cGMP) hydrolysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 426.47, ALogP 2.73, HBA 7, HBD 2, PSA 117.64, QED 0.44
Compound (SMILES): O=C(CCCCc1ccc2[nH]c3nc(O)nc-3cc2c1)N1CCCCC1
InChIKey: IAUZGCNQOIQSCT-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activating agent in rabbit platelet rich plasma (PRP)
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 352.44, ALogP 3.49, HBA 4, HBD 2, PSA 82.11, QED 0.69
Compound (SMILES): CN(C)C(=O)c1cccnc1NCCCN1CCN(c2ccccc2)CC1
InChIKey: QWMYVRUPMHJAHJ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02824
Assay: Antagonistic activity against alpha 1A/1L receptor was assessed in a rabbit bladder neck functional assay
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 367.5, ALogP 2.41, HBA 5, HBD 1, PSA 51.71, QED 0.76
Compound (SMILES): O=C1Cc2c(ccc(Cl)c2N2CCN(Cc3ccccc3)CC2)N1
InChIKey: PIPVZEXRFVHTJJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for Dopamine receptor D2 in rat striatal membranes for high agonist state using [3H]quinpirole
Measurement: Ki = 84.8 nM (pChEMBL 7.070000171661377)
Descriptors: MW 341.84, ALogP 3.16, HBA 3, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2c(O)c(O)ccc12
InChIKey: HJCIUNMVLYBADX-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase from HEK293 cell extracts by Flash-Plate assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.59
Compound (SMILES): CCC1(c2ccc3ccccc3c2)Oc2ccccc2-n2cccc2C1=O
InChIKey: KWSFGTUDMGWHIP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was tested for Inhibition of HIV-1 RT activity.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 353.42, ALogP 5.51, HBA 3, HBD 0, PSA 31.23, QED 0.48
Compound (SMILES): COC(=O)CN(C(=O)CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)C1CCCCC1
InChIKey: QUDPEUROOLGXHA-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human platelet PDE by inhibiting cyclic Guanosine monophosphate (cGMP) hydrolysis
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 440.5, ALogP 3.26, HBA 7, HBD 2, PSA 117.64, QED 0.41
Compound (SMILES): C[N+]1(CCC(=O)Nc2ccc3c(c2)C(=O)c2cc(NC(=O)CC[N+]4(C)CCCCC4)ccc2-3)CCCCC1.[I-].[I-]
InChIKey: KBRTWKXKQHVMFV-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 518.7, ALogP 4.82, HBA 3, HBD 2, PSA 75.27, QED 0.42
Compound (SMILES): C[N+]1(CCC(=O)Nc2ccc3c(c2)C(=O)c2cc(NC(=O)CC[N+]4(C)CCOCC4)ccc2-3)CCOCC1.[I-].[I-]
InChIKey: ZZGHTRPJJHTHRV-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase
Measurement: IC50 = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 522.65, ALogP 2.51, HBA 5, HBD 2, PSA 93.73, QED 0.44
Compound (SMILES): CCCC(N)C(=O)O[C@H]1CC2[C@](C)(CC[C@H](OC(C)=O)[C@@]2(C)COC(C)=O)C2[C@@H](O)c3c(cc(-c4cccnc4)oc3=O)O[C@@]21C
InChIKey: KSHVXDGRNDIMQZ-OCQWCAOJSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against acyl-CoA:cholesterol O-acyltransferase (ACAT)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 640.73, ALogP 3.86, HBA 12, HBD 2, PSA 177.48, QED 0.32
Compound (SMILES): Cn1cncc1C[C@H]1COC(=O)C1
InChIKey: YOIFSTUAGLOWPB-SSDOTTSWSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Ability to displace [3H]pirenzepine (pir) from muscarinic acetylcholine receptor M1 in rat cortical tissue.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 180.21, ALogP 0.53, HBA 4, HBD 0, PSA 44.12, QED 0.62
Compound (SMILES): CC(C)N(C[C@@H](O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc(CNC(=O)c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: KXTQDOIPDRVIFL-XMMPIXPASA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Binding affinity against platelet thrombin receptor
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 579.51, ALogP 4.55, HBA 5, HBD 4, PSA 141.83, QED 0.29
Compound (SMILES): CCCCCCCN1C(=O)CC[C@](CC)(c2ccncc2)C1=O
InChIKey: VUERBXKAPXEVRA-LJQANCHMSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Cytochrome P450 19A1 in human placenta
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 316.45, ALogP 3.85, HBA 3, HBD 0, PSA 50.27, QED 0.54
Compound (SMILES): CCCCCCN1C(=O)CC[C@](CC)(c2ccncc2)C1=O
InChIKey: MJSMHHHXUAJMKA-GOSISDBHSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Cytochrome P450 19A1 in human placenta
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 302.42, ALogP 3.46, HBA 3, HBD 0, PSA 50.27, QED 0.57
Compound (SMILES): CC(=O)OC[C@@]1(C)C2C[C@H](OC(C)=O)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4C=C3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: CAIGEWOTKYYEDS-JCTYPTQTSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against acyl-CoA:cholesterol O-acyltransferase (ACAT)
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 565.62, ALogP 4.49, HBA 10, HBD 0, PSA 131.23, QED 0.38
Compound (SMILES): S=C(NCCc1ccccc1)Nc1ccc(Cl)cn1
InChIKey: VGPRZMGEBOLDGA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV-1 Reverse transcriptase.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 291.81, ALogP 3.26, HBA 2, HBD 2, PSA 36.95, QED 0.85
Compound (SMILES): OCCCc1ccc2[nH]c3nc(O)nc-3cc2c1
InChIKey: VSIUQELFUWSBNS-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activating agent in rabbit platelet rich plasma (PRP)
Measurement: EC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 243.27, ALogP 1.69, HBA 4, HBD 3, PSA 82.03, QED 0.65
Compound (SMILES): O=C(CCCCc1ccc2[nH]c3nc(O)nc-3cc2c1)NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: LHTCPUPSLZUZHR-ZWTKJYBESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activating agent in rabbit platelet rich plasma (PRP)
Measurement: EC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 418.54, ALogP 4.57, HBA 4, HBD 3, PSA 90.9, QED 0.51
Compound (SMILES): CCCCOc1c(OC)cc(C(=O)NCC(c2ccccc2)N(C)C)cc1OC
InChIKey: KSXSISUEFGBJAG-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human Glycine Transporter type-2
Measurement: IC50 = 566 nM (pChEMBL 6.25)
Descriptors: MW 400.52, ALogP 3.92, HBA 5, HBD 1, PSA 60.03, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CCC(=O)Nc2ccccc2C(=O)N(C)C)CC1
InChIKey: IUHSDXDFPGLZMT-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonistic activity against rat aorta for affinity estimates representative of the Alpha-1D adrenergic receptor
Measurement: Kd = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 410.52, ALogP 2.55, HBA 5, HBD 1, PSA 65.12, QED 0.76
Compound (SMILES): COc1cc(C(=O)NCC2(N(C)C)CCCC2)cc(OC)c1OCc1ccccc1
InChIKey: ZCYOBMASPXQBSZ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Displacement of [3H]glycine from GlyT1 in rat C6 glioma cells incubated for 30 mins prior to substrate addition measured after 10 mins by scintillation counting analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 412.53, ALogP 3.89, HBA 5, HBD 1, PSA 60.03, QED 0.68
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2ccccc12
InChIKey: SHGLJXBLXNNCTE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 (1030 to 1317) using NAD+ as substrate by fluorescence assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): CC[N+](C)(CC)CCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CC[N+](C)(CC)CC)ccc1-2.[I-].[I-]
InChIKey: GNKFJMXVUAMAMT-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase
Measurement: IC50 = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 494.68, ALogP 4.53, HBA 3, HBD 2, PSA 75.27, QED 0.36
Compound (SMILES): O=C(O)CCCOc1ccc2c(c1)CN1CC(=O)NC1=N2
InChIKey: OIZMRPRXMAYUAZ-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activating agent in rabbit platelet rich plasma (PRP)
Measurement: EC50 = 6910 nM (pChEMBL 5.159999847412109)
Descriptors: MW 289.29, ALogP 0.86, HBA 5, HBD 2, PSA 91.23, QED 0.78
Compound (SMILES): CN(C)CCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CCN(C)C)ccc1-2
InChIKey: XYGVVZGRORVSNV-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 408.5, ALogP 2.68, HBA 5, HBD 2, PSA 81.75, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2cc(C)ccc2C(=O)N(C)C)CC1
InChIKey: RCDCEIAISULOCZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02824
Assay: Antagonistic activity against alpha 1A/1L receptor was assessed in a rabbit bladder neck functional assay
Measurement: Kd = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 410.56, ALogP 3.33, HBA 5, HBD 1, PSA 48.05, QED 0.68
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2ccccc2C(=O)N(C)C)CC1
InChIKey: GEDPLZQOWAXARY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02824
Assay: Antagonistic activity against alpha 1A/1L receptor was assessed in a rabbit bladder neck functional assay
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 396.54, ALogP 3.02, HBA 5, HBD 1, PSA 48.05, QED 0.7
Compound (SMILES): O=C1c2cccn2-c2ccccc2OC1c1ccccc1
InChIKey: QZTKUZOCHYJNES-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human adenosine kinase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 275.31, ALogP 3.79, HBA 3, HBD 0, PSA 31.23, QED 0.68
Compound (SMILES): CC1(c2ccccc2)Sc2ccccc2-n2cccc2C1=O
InChIKey: SSDOAOBSEPIANH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was tested for Inhibition of HIV-1 RT activity.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 305.4, ALogP 4.68, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): CCCCOc1c(OC)cc(C(=O)NCC2(N3CCCCC3)CCCCC2)cc1OC
InChIKey: PYSVETIKDWQIHE-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human Glycine Transporter type-2
Measurement: IC50 = 1563 nM (pChEMBL 5.809999942779541)
Descriptors: MW 432.61, ALogP 4.8, HBA 5, HBD 1, PSA 60.03, QED 0.54
Compound (SMILES): CCCOc1c(OC)cc(C(=O)NCC2(N(C)C)CCCCC2)cc1OC
InChIKey: KIANTOAKHBYHSP-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human Glycine Transporter type-2
Measurement: IC50 = 2313 nM (pChEMBL 5.639999866485596)
Descriptors: MW 378.51, ALogP 3.49, HBA 5, HBD 1, PSA 60.03, QED 0.71
Compound (SMILES): N#CN/C(=N\c1ccc(Cl)cn1)NCCc1ccccc1
InChIKey: BQIWXJTWIAUUEF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV-1 Reverse transcriptase.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.76, ALogP 2.63, HBA 3, HBD 2, PSA 73.1, QED 0.39
Compound (SMILES): Fc1cccc(F)c1CC/N=C(\S)Nc1ccc(Br)cn1
InChIKey: TWONRKIIQCCNQJ-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 rCdG as template and dGTP as substrate
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 372.24, ALogP 4.06, HBA 2, HBD 2, PSA 37.28, QED 0.48
Compound (SMILES): O=C(O)CCCCCOc1ccc2[nH]c3nc(O)nc-3cc2c1
InChIKey: YPHCBCITNUKYGP-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human platelet PDE by inhibiting cyclic Guanosine monophosphate (cGMP) hydrolysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 315.33, ALogP 2.79, HBA 5, HBD 3, PSA 108.33, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2ncccc2C(=O)N(C)C)CC1
InChIKey: MNIPVWNHCWNYRB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02824
Assay: Antagonistic activity against alpha 1A/1L receptor was assessed in a rabbit bladder neck functional assay
Measurement: Kd = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 397.52, ALogP 2.42, HBA 6, HBD 1, PSA 60.94, QED 0.69
Compound (SMILES): CCOC(=O)CCc1ccc2[nH]c3nc(O)nc-3cc2c1
InChIKey: XHIKILTYIWDYKY-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activating agent in rabbit platelet rich plasma (PRP)
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 285.3, ALogP 2.26, HBA 5, HBD 2, PSA 88.1, QED 0.72
Compound (SMILES): CC(O)CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1
InChIKey: AOAQFGRPXBJZPI-UHFFFAOYSA-N
Target: Phosphodiesterase 4A (SINGLE PROTEIN), Sus scrofa
UniProt: O77823
Assay: Inhibition of ADP-induced platelet aggregation in rabbit platelet rich plasma (PRP)
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 287.32, ALogP 2.31, HBA 5, HBD 3, PSA 91.26, QED 0.63
Compound (SMILES): CCN(CC)CCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CCN(CC)CC)ccc1-2
InChIKey: LXKAADAEWLMNAU-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 464.61, ALogP 4.24, HBA 5, HBD 2, PSA 81.75, QED 0.42
Compound (SMILES): O=C(CCN1CCCCC1)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CCN3CCCCC3)ccc1-2
InChIKey: LJBYBNLKTJQOOD-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 488.63, ALogP 4.53, HBA 5, HBD 2, PSA 81.75, QED 0.49
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2cncnc2C(=O)N(C)C)CC1
InChIKey: GMYYIJWKRJLTMK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02824
Assay: Antagonistic activity against alpha 1A/1L receptor was assessed in a rabbit bladder neck functional assay
Measurement: Kd = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 398.51, ALogP 1.81, HBA 7, HBD 1, PSA 73.83, QED 0.68
Compound (SMILES): CC(=O)OC[C@@]1(C)C2C[C@H](OCc3ccccc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)C3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: YZOBJPIFFKAIEF-IBCPVECWSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against acyl-CoA:cholesterol O-acyltransferase (ACAT)
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 631.72, ALogP 5.41, HBA 10, HBD 1, PSA 134.39, QED 0.34
Compound (SMILES): CC(=O)OC[C@@]1(C)C2C[C@H](OS(=O)(=O)c3ccccc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)C3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: HCWFKOMUSBEPST-ZDAZUYGVSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against acyl-CoA:cholesterol O-acyltransferase (ACAT)
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 681.76, ALogP 4.6, HBA 12, HBD 1, PSA 168.53, QED 0.27
Compound (SMILES): CCCCN1C(=O)CC[C@](CC)(c2ccncc2)C1=O
InChIKey: ADGORZBWFVODME-MRXNPFEDSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Cytochrome P450 19A1 in human placenta
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 274.36, ALogP 2.68, HBA 3, HBD 0, PSA 50.27, QED 0.78
Compound (SMILES): N=C(Nc1ccc(Br)cn1)N[C@@H]1C[C@@H]1c1ccccc1
InChIKey: ZUSWXAUTXLMRDF-CHWSQXEVSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV-1 Reverse transcriptase.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 331.22, ALogP 3.34, HBA 2, HBD 3, PSA 60.8, QED 0.6
Compound (SMILES): CCOc1ccc(F)c(CC/N=C(\N)Nc2ccc(Br)cn2)c1Cl
InChIKey: HALDOENJTNQLQE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV-1 Reverse transcriptase.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 415.69, ALogP 4, HBA 3, HBD 2, PSA 72.53, QED 0.55
Compound (SMILES): O=C(CC/N=C(\S)Nc1ccc(Br)cn1)c1c(F)cccc1F
InChIKey: BOOFKKBANNNNAY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV-1 Reverse transcriptase.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 400.25, ALogP 4.09, HBA 3, HBD 2, PSA 54.35, QED 0.34
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2ncccc2C(=O)N2CCCC2)CC1
InChIKey: FGFCRXFPISRLAX-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonistic activity against rat aorta for affinity estimates representative of the Alpha-1D adrenergic receptor
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 423.56, ALogP 2.95, HBA 6, HBD 1, PSA 60.94, QED 0.66
Compound (SMILES): CN(C)C(=O)c1cccnc1NCCCN1CCN(c2ccccc2OCC(C)(C)C)CC1
InChIKey: GPLJLDTUCYLAKS-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonistic activity against rat aorta for affinity estimates representative of the Alpha-1D adrenergic receptor
Measurement: Kd = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 453.63, ALogP 3.83, HBA 6, HBD 1, PSA 60.94, QED 0.58
Compound (SMILES): CC1(C)C(=O)C(c2ccc(F)cc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: BIKVSCVPZGXPRO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of PGE-2 production by arachidonic acid-stimulated CHO cells expressing human Prostaglandin G/H synthase 2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 344.41, ALogP 3.75, HBA 3, HBD 0, PSA 51.21, QED 0.85
Compound (SMILES): CSc1ccccc1N1CCN(CCCNc2ncccc2C(=O)N(C)C)CC1
InChIKey: IHHRXUIICYQOEC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02824
Assay: Antagonistic activity against alpha 1A/1L receptor was assessed in a rabbit bladder neck functional assay
Measurement: Kd = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 413.59, ALogP 3.13, HBA 6, HBD 1, PSA 51.71, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(O)cc3)C(=O)OC2)cc1
InChIKey: VHWZIWIGNRZWFK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: The compound was evaluated for its inhibitory activity against COX- 1.
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 330.36, ALogP 2.26, HBA 5, HBD 1, PSA 80.67, QED 0.87
Compound (SMILES): CCCC[C@]1(c2ccncc2)CCC(=O)NC1=O
InChIKey: OBNLIUMWVZVGID-CQSZACIVSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Cytochrome P450 19A1 in human placenta
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 246.31, ALogP 1.95, HBA 3, HBD 1, PSA 59.06, QED 0.83
Compound (SMILES): CCC[C@]1(c2ccncc2)CCC(=O)NC1=O
InChIKey: LSOQIQVRFHAIKM-CYBMUJFWSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Cytochrome P450 19A1 in human placenta
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 232.28, ALogP 1.56, HBA 3, HBD 1, PSA 59.06, QED 0.8
Compound (SMILES): O=C(O)/C=C\C(=O)O.c1nc(CCCOCCCC2CCCC2)c[nH]1
InChIKey: OIZPEHGNLMQBCW-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity against rat histamine H3 receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 236.36, ALogP 3.33, HBA 2, HBD 1, PSA 37.91, QED 0.7
Compound (SMILES): O=C(O)/C=C\C(=O)O.c1nc(CCCOCCC2CCCCC2)c[nH]1
InChIKey: FBYWKEWYNYSRHY-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity against rat histamine H3 receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 236.36, ALogP 3.33, HBA 2, HBD 1, PSA 37.91, QED 0.74
Compound (SMILES): O=C(O)/C=C\C(=O)O.c1nc(CCCOCC2CC2)c[nH]1
InChIKey: MOTOGZZCJSAVQI-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity against rat histamine H3 receptor
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 180.25, ALogP 1.77, HBA 2, HBD 1, PSA 37.91, QED 0.68
Compound (SMILES): CS(=O)(=O)c1ccc([C@@H](CO)[C@@H](CCC(=O)[O-])c2ccccc2)cc1.[Na+]
InChIKey: FJLNSKNHXGZPOM-CJRXIRLBSA-M
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: The compound was evaluated for its inhibitory activity against COX- 1.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.45, ALogP 2.81, HBA 4, HBD 2, PSA 91.67, QED 0.75
Compound (SMILES): CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1nc(C)cc(C)n1
InChIKey: ZSQBWJVNWXAGKO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Binding affinity to JNK1 allosteric site by AS-MS analysis
Measurement: Kd = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 413.53, ALogP 4.75, HBA 6, HBD 1, PSA 83.48, QED 0.45
Compound (SMILES): O=C(O)C1CCN(C(=O)CCCOc2ccc3[nH]c4nc(O)nc-4cc3c2)CC1
InChIKey: RDHLJUVEBZYGBB-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activating agent in rabbit platelet rich plasma (PRP)
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 398.42, ALogP 2.25, HBA 6, HBD 3, PSA 128.64, QED 0.54
Compound (SMILES): CCC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(C)C
InChIKey: SWSGIYLYIACDLV-DQVRNGEASA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: The compound was tested for its inhibitory activity against IL-1 beta converting enzyme
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 520.58, ALogP 0.02, HBA 7, HBD 6, PSA 191, QED 0.2
Compound (SMILES): C=C1C(c2ccccc2)=C(c2ccc(S(C)(=O)=O)cc2)C1(C)C
InChIKey: FYNBOGBNIRAUMO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of PGE-2 production by arachidonic acid-stimulated CHO cells expressing human Prostaglandin G/H synthase 2
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 324.44, ALogP 4.6, HBA 2, HBD 0, PSA 34.14, QED 0.83
Compound (SMILES): Cc1ccc(C[N+](C)(C)C)o1
InChIKey: KOWVJDFMEZKDDT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Ability to displace [3H]pirenzepine (pir) from muscarinic acetylcholine receptor M1 in rat cortical tissue.
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 154.23, ALogP 1.79, HBA 1, HBD 0, PSA 13.14, QED 0.59
Compound (SMILES): CC1(C)C(=O)C(c2ccc(S(C)(=O)=O)cc2)=C1c1ccccc1
InChIKey: MPLQIVYOLUADTB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of PGE-2 production by arachidonic acid-stimulated CHO cells expressing human Prostaglandin G/H synthase 2
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 326.42, ALogP 3.61, HBA 3, HBD 0, PSA 51.21, QED 0.87
Compound (SMILES): CC1(C)C(=O)C(c2ccccc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: HRYWWQCLGHKRLN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of PGE-2 production by arachidonic acid-stimulated CHO cells expressing human Prostaglandin G/H synthase 2
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 326.42, ALogP 3.61, HBA 3, HBD 0, PSA 51.21, QED 0.87
Compound (SMILES): Cc1cnccc1N1CCN(CCCNc2ncccc2C(=O)N(C)C)CC1
InChIKey: JGKIHBNSDMUTKS-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02824
Assay: Antagonistic activity against alpha 1A/1L receptor was assessed in a rabbit bladder neck functional assay
Measurement: Kd = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 382.51, ALogP 2.11, HBA 6, HBD 1, PSA 64.6, QED 0.74
Compound (SMILES): Cn1c(O)nc2cc3cc(OCCCC(=O)O)ccc3nc21
InChIKey: TYIYGOSMJKKDIW-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activating agent in rabbit platelet rich plasma (PRP)
Measurement: EC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 301.3, ALogP 2.07, HBA 6, HBD 2, PSA 97.47, QED 0.7
Compound (SMILES): Cn1c(O)nc2nc3ccc(OCCCC(=O)O)cc3cc21
InChIKey: WORHBDQKZCWBBV-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human platelet PDE by inhibiting cyclic Guanosine monophosphate (cGMP) hydrolysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 301.3, ALogP 2.07, HBA 6, HBD 2, PSA 97.47, QED 0.7
Compound (SMILES): C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](O)[C@H]2O)[C@@H](OCc1ccccc1)[C@H](C)Cc1ccccc1
InChIKey: SWBCAZRZSZYMOK-FZHGLJDKSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory concentration against mammalian Squalene synthase
Measurement: IC50 = 1418 nM (pChEMBL 5.849999904632568)
Descriptors: MW 586.59, ALogP 1.36, HBA 9, HBD 6, PSA 200.28, QED 0.18
Compound (SMILES): C#CCO[C@H](C(=C)CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](O)[C@H]2O)[C@H](C)Cc1ccccc1
InChIKey: UFYYWMWNOLHDLV-SAIMPXEGSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory concentration against mammalian Squalene synthase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 534.51, ALogP -0.21, HBA 9, HBD 6, PSA 200.28, QED 0.15
Compound (SMILES): C=CCO[C@H](C(=C)CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](O)[C@H]2O)[C@H](C)Cc1ccccc1
InChIKey: WCSIWCCYSWYJOD-SAIMPXEGSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory concentration against mammalian Squalene synthase
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 536.53, ALogP 0.34, HBA 9, HBD 6, PSA 200.28, QED 0.19
Compound (SMILES): S=C(Nc1ccc(Br)cn1)N[C@@H]1C[C@@H]1c1ccccc1
InChIKey: WDYJSZQUBJOQCI-CHWSQXEVSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV-1 Reverse transcriptase.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 348.27, ALogP 3.69, HBA 2, HBD 2, PSA 36.95, QED 0.83
Compound (SMILES): CCOC(=O)/C=C/c1ccc2[nH]c3nc(O)nc-3cc2c1
InChIKey: MRQKCBWSJVZPIV-GQCTYLIASA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activating agent in rabbit platelet rich plasma (PRP)
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 283.29, ALogP 2.34, HBA 5, HBD 2, PSA 88.1, QED 0.57
Compound (SMILES): COC(=O)/C=C/C=C/c1ccc2[nH]c3nc(O)nc-3cc2c1
InChIKey: OEMMHZLLMVPLAQ-ZUVMSYQZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activating agent in rabbit platelet rich plasma (PRP)
Measurement: EC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 295.3, ALogP 2.51, HBA 5, HBD 2, PSA 88.1, QED 0.44
Compound (SMILES): Cn1c(O)nc2nc3ccc(OCCCS(=O)(=O)c4ccccc4)cc3cc21
InChIKey: NHSCJGOJCUSYKC-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activating agent in rabbit platelet rich plasma (PRP)
Measurement: EC50 = 50300 nM (pChEMBL 4.300000190734863)
Descriptors: MW 397.46, ALogP 3.07, HBA 7, HBD 1, PSA 94.31, QED 0.5
Compound (SMILES): O=S(=O)(CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)c1ccccc1
InChIKey: CXKZVQGXPZXMLT-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human platelet PDE by inhibiting cyclic Guanosine monophosphate (cGMP) hydrolysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.43, ALogP 3.01, HBA 6, HBD 2, PSA 105.17, QED 0.5
Compound (SMILES): Oc1nc2cc3cc(OCCCCc4nnnn4C4CCCCC4)ccc3[nH]c-2n1
InChIKey: JAODEWCDRHAJPF-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human platelet PDE by inhibiting cyclic Guanosine monophosphate (cGMP) hydrolysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.48, ALogP 3.66, HBA 8, HBD 2, PSA 114.63, QED 0.45
Compound (SMILES): COc1cc(F)ccc1N1CCN(CCCNc2c(C(=O)N(C)C)c[nH]c3c(Cl)cn[n+]2-3)CC1
InChIKey: IIXNABCIGLQFIV-UHFFFAOYSA-O
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02824
Assay: Antagonistic activity against alpha 1A/1L receptor was assessed in a rabbit bladder neck functional assay
Measurement: Kd = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 490.99, ALogP 2.25, HBA 6, HBD 2, PSA 80.61, QED 0.37
Compound (SMILES): CS(=O)(=O)c1ccc([C@H]2COC(=O)[C@H]2c2ccccc2)cc1
InChIKey: PHCFUFKRCHEUTJ-CVEARBPZSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: The compound was evaluated for its inhibitory activity against COX- 1.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.38, ALogP 2.51, HBA 4, HBD 0, PSA 60.44, QED 0.82
Compound (SMILES): O=C(CCN1CCN(c2ncccn2)CC1)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CCN3CCN(c4ncccn4)CC3)ccc1-2
InChIKey: OOKBCIWBXSVSRE-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 646.76, ALogP 2.78, HBA 11, HBD 2, PSA 139.79, QED 0.23
Compound (SMILES): O=C(CCN1CCN(c2ccccn2)CC1)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CCN3CCN(c4ccccn4)CC3)ccc1-2
InChIKey: VHBGZSHWOPPSBT-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 644.78, ALogP 3.99, HBA 9, HBD 2, PSA 114.01, QED 0.23
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2O)cc1
InChIKey: NCBVUSNBLYMFPP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: The compound was evaluated for its inhibitory activity against COX- 1.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.36, ALogP 1.88, HBA 5, HBD 1, PSA 80.67, QED 0.87
Compound (SMILES): O=C(CCNC(=S)Nc1ccc(Br)cn1)c1ccccc1Cl
InChIKey: XIIOAQCZRAHEDV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV-1 Reverse transcriptase.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 398.71, ALogP 4.06, HBA 3, HBD 2, PSA 54.02, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc([C@@H](CO)[C@H](C(=O)O)c2ccccc2)cc1
InChIKey: BBBDYOCLJIKLKC-HZPDHXFCSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: The compound was evaluated for its inhibitory activity against COX- 1.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.39, ALogP 2.03, HBA 4, HBD 2, PSA 91.67, QED 0.84
Compound (SMILES): O=S(=O)(CCCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)c1ccccc1
InChIKey: PSFRCKHLCWZSJR-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human platelet PDE by inhibiting cyclic Guanosine monophosphate (cGMP) hydrolysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.46, ALogP 3.4, HBA 6, HBD 2, PSA 105.17, QED 0.46
Compound (SMILES): CC1OCC(CN(C)C)O1
InChIKey: KHUCQBZVGWVHNJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Ability to displace [3H]pirenzepine (pir) from muscarinic acetylcholine receptor M1 in rat cortical tissue.
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 145.2, ALogP 0.31, HBA 3, HBD 0, PSA 21.7, QED 0.56
Compound (SMILES): CN1CCN(C2=Cc3ccccc3Oc3ccccc32)CC1
InChIKey: ZCCUIFWJESTQQQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity was evaluated by inhibition of [3H]spiperone binding to COS cells transfected with human dopamine D-2(long) receptor
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 292.38, ALogP 3.54, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): Cn1cnc([N+](=O)[O-])c1Sc1nc[nH]n1
InChIKey: YUPUITJUYVPDSP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 226.22, ALogP 0.6, HBA 7, HBD 1, PSA 102.53, QED 0.61
Compound (SMILES): CN(C)C(=O)c1cccnc1NCCCN1CCN(c2ccccc2OCC2CC2)CC1
InChIKey: OZYNWIFOAZCZEC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02824
Assay: Antagonistic activity against alpha 1A/1L receptor was assessed in a rabbit bladder neck functional assay
Measurement: Kd = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 437.59, ALogP 3.2, HBA 6, HBD 1, PSA 60.94, QED 0.58
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@H](C=O)CC(=O)O
InChIKey: GCIXFQFILPSHQY-WMZOPIPTSA-N
Target: Caspase-1 (SINGLE PROTEIN), Mus musculus
UniProt: P29452
Assay: Binding affinity towards mouse Caspase-1
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 414.46, ALogP 1.91, HBA 5, HBD 3, PSA 121.8, QED 0.48
Compound (SMILES): COc1cc2oc(=O)c3c(c2cc1OC)CCN(Cc1ccc(Cl)cc1)C3
InChIKey: VEPYYOGIARRSSX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone from cloned human Dopamine receptor D4 expressed in CHO K-1 cells in vitro
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 385.85, ALogP 4.02, HBA 5, HBD 0, PSA 51.91, QED 0.63
Compound (SMILES): c1ccc(-c2cc(-c3ccncc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: JAFCYBMYWOYISM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70618
Assay: Inhibitory potency evaluated against rat p38 kinase
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 297.36, ALogP 4.81, HBA 2, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2ncccc2C(N)=O)CC1
InChIKey: HQNJATFZQHSTTN-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonistic activity against rat aorta for affinity estimates representative of the Alpha-1D adrenergic receptor
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 369.47, ALogP 1.81, HBA 6, HBD 2, PSA 83.72, QED 0.69
Compound (SMILES): COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1NS(=O)(=O)c1ccc(C(C)=O)cc1
InChIKey: BUAUHIXXHNVYEQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human cloned 5-hydroxytryptamine 2A receptor expressed in CHO-K1 cells.
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 586.67, ALogP 2.73, HBA 9, HBD 3, PSA 160.21, QED 0.19
Compound (SMILES): Clc1ccc(-c2[nH]c(-c3ccccc3)cc2-c2ccncc2)cc1
InChIKey: FPCNIXTXTWQKQO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70618
Assay: Inhibitory potency evaluated against rat p38 kinase
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 330.82, ALogP 6.06, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): COc1ccc2c(Cc3ccc(Cl)cc3)ccc(CC(=O)O)c2c1
InChIKey: HCFYKMVMEIVXJO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35355
Assay: In vitro inhibitory concentration against rat Prostaglandin G/H synthase 2
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 340.81, ALogP 4.72, HBA 2, HBD 1, PSA 46.53, QED 0.73
Compound (SMILES): COc1ccc2c(Cc3ccc(Cl)cc3)cccc2c1
InChIKey: XJHIGTCMBMHRDL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35355
Assay: In vitro inhibitory concentration against rat Prostaglandin G/H synthase 2
Measurement: IC50 = 50400 nM (pChEMBL 4.300000190734863)
Descriptors: MW 282.77, ALogP 5.09, HBA 1, HBD 0, PSA 9.23, QED 0.65
Compound (SMILES): CC(C)n1cnc2c(NCc3ccc(N)cc3)nc(NCCCCC(=O)C3CSC(=O)N3)nc21
InChIKey: PRQYIXITQZMBPA-UHFFFAOYSA-N
Target: Sulfotransferase 1E1 (SINGLE PROTEIN), Mus musculus
UniProt: P49891
Assay: Inhibition of estrogen sulfotransferase (EST) in TLC radiolabel transfer assay
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 482.61, ALogP 3.58, HBA 10, HBD 4, PSA 139.85, QED 0.24
Compound (SMILES): COc1ccc2c3c(c(=O)oc2c1)CN(Cc1ccc([N+](=O)[O-])cc1)CC3
InChIKey: HHRUJJWXMZRWIG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone from cloned human Dopamine receptor D4 expressed in CHO K-1 cells in vitro
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 366.37, ALogP 3.27, HBA 6, HBD 0, PSA 85.82, QED 0.4
Compound (SMILES): CCCO[C@H]1CC[C@@]2(C)C(C[C@H](OC(C)=O)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)C23)[C@]1(C)COC(C)=O
InChIKey: YMTUBIDFJCWJDH-SDOPBLCESA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against acyl-CoA:cholesterol O-acyltransferase (ACAT)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 583.68, ALogP 4.62, HBA 10, HBD 1, PSA 134.39, QED 0.46
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)Nc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)COc1cccc2ccccc12
InChIKey: VMDJSHWGYGBHNX-SVEHJYQDSA-N
Target: Caspase-1 (SINGLE PROTEIN), Mus musculus
UniProt: P29452
Assay: Inhibition of mouse recombinant ICE pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 569.61, ALogP 3.68, HBA 6, HBD 4, PSA 150.9, QED 0.2
Compound (SMILES): COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: HZZZZODVDSHQRG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human cloned 5-hydroxytryptamine 2A receptor expressed in CHO-K1 cells.
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 612.63, ALogP 3.55, HBA 8, HBD 3, PSA 143.14, QED 0.2
Compound (SMILES): COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1NS(=O)(=O)c1cccc(Cl)c1
InChIKey: MXBFJEVFDKAGHE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human cloned 5-hydroxytryptamine 2A receptor expressed in CHO-K1 cells.
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 579.08, ALogP 3.19, HBA 8, HBD 3, PSA 143.14, QED 0.21
Compound (SMILES): CC(C)(C)Oc1ccc(-c2[nH]c(-c3ccccc3)cc2-c2ccncc2)cc1
InChIKey: VNEQDSGOQDCCOK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70618
Assay: Inhibitory potency evaluated against rat p38 kinase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 368.48, ALogP 6.59, HBA 2, HBD 1, PSA 37.91, QED 0.44
Compound (SMILES): C=C1c2ccccc2C=C(N2CCN(C)CC2)c2ccccc21
InChIKey: NBFZVLQBKCNVGZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Affinity was evaluated as inhibition constant for dopamine receptor D1 using [3H]-SCH- 23390 as radioligand
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 302.42, ALogP 3.81, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)NC1CCCc2ccccc21)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: JMIGYLZAZILEMQ-GRZKKUKKSA-N
Target: Caspase-1 (SINGLE PROTEIN), Mus musculus
UniProt: P29452
Assay: Inhibition of mouse recombinant ICE pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 595.55, ALogP 2.49, HBA 6, HBD 4, PSA 150.9, QED 0.18
Compound (SMILES): CC[C@@H]1COC[C@@H]1Cc1cncn1C
InChIKey: GWYMEWXHNCZXOM-ZJUUUORDSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Ability to displace [3H]pirenzepine (pir) from muscarinic acetylcholine receptor M1 in rat cortical tissue.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 194.28, ALogP 1.64, HBA 3, HBD 0, PSA 27.05, QED 0.73
Compound (SMILES): CC[C@H]1C(O)SC[C@@H]1Cc1cncn1C
InChIKey: GYARYICIOJNOLJ-OZRKRLJNSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Central presynaptic activity as effect on electrically evoked acetylcholine release from rat hippocampal slices (M2 model)
Measurement: Kd = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 226.34, ALogP 1.67, HBA 4, HBD 1, PSA 38.05, QED 0.85
Compound (SMILES): CCCCO[C@H]1CC[C@@]2(C)C(C[C@H](OC(C)=O)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)C23)[C@]1(C)COC(C)=O
InChIKey: BXVFKYUSVUKVQK-XMCGVFKOSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against acyl-CoA:cholesterol O-acyltransferase (ACAT)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 597.71, ALogP 5.01, HBA 10, HBD 1, PSA 134.39, QED 0.33
Compound (SMILES): OCC(O)COc1ccc2[nH]c3nc(O)nc-3cc2c1
InChIKey: WEBZYVCZQWRSBX-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activating agent in rabbit platelet rich plasma (PRP)
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 275.26, ALogP 0.5, HBA 6, HBD 4, PSA 111.49, QED 0.55
Compound (SMILES): OCCCCOc1ccc2[nH]c3nc(O)nc-3cc2c1
InChIKey: LSRUTMBDUQDNJQ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human platelet PDE by inhibiting cyclic Guanosine monophosphate (cGMP) hydrolysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 273.29, ALogP 1.92, HBA 5, HBD 3, PSA 91.26, QED 0.62
Compound (SMILES): CC[C@@H]1C(=O)SC[C@@H]1Cc1cncn1C
InChIKey: JEKWFJIPBJGBJT-WPRPVWTQSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Central presynaptic activity as effect on electrically evoked acetylcholine release from rat hippocampal slices (M2 model)
Measurement: Kd = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 224.33, ALogP 1.88, HBA 4, HBD 0, PSA 34.89, QED 0.79
Compound (SMILES): CC[C@H]1C(=O)SC[C@@H]1Cc1cncn1C
InChIKey: JEKWFJIPBJGBJT-WCBMZHEXSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Central presynaptic activity as effect on electrically evoked acetylcholine release from rat hippocampal slices (M2 model)
Measurement: Kd = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 224.33, ALogP 1.88, HBA 4, HBD 0, PSA 34.89, QED 0.79
Compound (SMILES): CSc1ccc(-c2[nH]c(-c3ccccc3)cc2-c2ccncc2)cc1
InChIKey: WHMXPEFILAQQGE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70618
Assay: Inhibitory potency evaluated against rat p38 kinase
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 342.47, ALogP 6.13, HBA 2, HBD 1, PSA 28.68, QED 0.45
Compound (SMILES): Clc1ccccc1-c1[nH]c(-c2ccccc2)cc1-c1ccncc1
InChIKey: HOQZGEIRBTVRNK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70618
Assay: Inhibitory potency evaluated against rat p38 kinase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 330.82, ALogP 6.06, HBA 1, HBD 1, PSA 28.68, QED 0.49